Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-43332.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= 43334. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 11-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=acetone) ---------------------------------------------------------------------- 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=19,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77729026 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00217 -24.79619 -24.78468 -19.22428 -14.49913 Alpha occ. eigenvalues -- -14.43379 -14.42858 -14.41804 -14.40127 -10.35628 Alpha occ. eigenvalues -- -10.35257 -10.34714 -10.34669 -10.32977 -10.31624 Alpha occ. eigenvalues -- -10.31538 -10.31222 -10.31094 -10.30818 -10.30483 Alpha occ. eigenvalues -- -10.29806 -10.29222 -10.29188 -10.29021 -10.28966 Alpha occ. eigenvalues -- -10.28374 -10.28241 -10.28108 -10.27959 -10.27735 Alpha occ. eigenvalues -- -10.25660 -8.06457 -6.02943 -6.02552 -6.02264 Alpha occ. eigenvalues -- -1.31168 -1.30598 -1.16976 -1.12262 -1.07089 Alpha occ. eigenvalues -- -0.99999 -0.99179 -0.96719 -0.96568 -0.92979 Alpha occ. eigenvalues -- -0.91110 -0.89776 -0.88481 -0.86120 -0.84990 Alpha occ. eigenvalues -- -0.83941 -0.82311 -0.81417 -0.75516 -0.73973 Alpha occ. eigenvalues -- -0.72431 -0.71130 -0.70587 -0.70287 -0.68192 Alpha occ. eigenvalues -- -0.67108 -0.66736 -0.63715 -0.63602 -0.61749 Alpha occ. eigenvalues -- -0.61230 -0.60825 -0.59510 -0.58959 -0.57480 Alpha occ. eigenvalues -- -0.56348 -0.55363 -0.55044 -0.54215 -0.53819 Alpha occ. eigenvalues -- -0.53258 -0.53001 -0.52013 -0.51418 -0.51249 Alpha occ. eigenvalues -- -0.50564 -0.50269 -0.50091 -0.49390 -0.49232 Alpha occ. eigenvalues -- -0.48556 -0.47693 -0.47288 -0.46731 -0.45266 Alpha occ. eigenvalues -- -0.45018 -0.44624 -0.44466 -0.43796 -0.43359 Alpha occ. eigenvalues -- -0.42755 -0.42603 -0.42103 -0.41221 -0.40612 Alpha occ. eigenvalues -- -0.40255 -0.39937 -0.36555 -0.35993 -0.35251 Alpha occ. eigenvalues -- -0.34917 -0.34715 -0.34484 -0.32819 -0.32319 Alpha occ. eigenvalues -- -0.32119 -0.29929 -0.28569 Alpha virt. eigenvalues -- -0.02170 0.01312 0.02438 0.03156 0.04442 Alpha virt. eigenvalues -- 0.05812 0.06111 0.08584 0.08664 0.10712 Alpha virt. eigenvalues -- 0.12887 0.13511 0.14772 0.15200 0.15751 Alpha virt. eigenvalues -- 0.16649 0.17338 0.18078 0.18298 0.18911 Alpha virt. eigenvalues -- 0.19913 0.20178 0.20437 0.20804 0.21471 Alpha virt. eigenvalues -- 0.21622 0.22257 0.22665 0.22836 0.23140 Alpha virt. eigenvalues -- 0.23811 0.24359 0.25207 0.25599 0.26322 Alpha virt. eigenvalues -- 0.27526 0.28034 0.28206 0.28863 0.30073 Alpha virt. eigenvalues -- 0.30174 0.31203 0.32007 0.32362 0.33325 Alpha virt. eigenvalues -- 0.34134 0.35167 0.35676 0.35998 0.37067 Alpha virt. eigenvalues -- 0.38096 0.38317 0.39466 0.40277 0.41629 Alpha virt. eigenvalues -- 0.42138 0.44006 0.44571 0.45214 0.45948 Alpha virt. eigenvalues -- 0.48674 0.49189 0.50055 0.51882 0.53082 Alpha virt. eigenvalues -- 0.54128 0.54634 0.54970 0.55816 0.56505 Alpha virt. eigenvalues -- 0.57052 0.57910 0.58280 0.58432 0.59292 Alpha virt. eigenvalues -- 0.59490 0.59965 0.60475 0.61348 0.61625 Alpha virt. eigenvalues -- 0.62055 0.62349 0.62705 0.63521 0.63704 Alpha virt. eigenvalues -- 0.63783 0.64229 0.64436 0.65040 0.65181 Alpha virt. eigenvalues -- 0.65553 0.65778 0.66174 0.67422 0.67828 Alpha virt. eigenvalues -- 0.68723 0.69154 0.70110 0.70611 0.70981 Alpha virt. eigenvalues -- 0.71132 0.71778 0.72215 0.73315 0.73948 Alpha virt. eigenvalues -- 0.75364 0.75673 0.75804 0.77060 0.77656 Alpha virt. eigenvalues -- 0.77978 0.79105 0.79549 0.80785 0.82015 Alpha virt. eigenvalues -- 0.82485 0.82866 0.83503 0.84028 0.84200 Alpha virt. eigenvalues -- 0.84704 0.84999 0.85156 0.85691 0.86818 Alpha virt. eigenvalues -- 0.87318 0.87389 0.87641 0.88176 0.89077 Alpha virt. eigenvalues -- 0.89228 0.89440 0.90149 0.90783 0.91515 Alpha virt. eigenvalues -- 0.92039 0.92362 0.92999 0.93362 0.94150 Alpha virt. eigenvalues -- 0.94536 0.94720 0.95754 0.96225 0.97125 Alpha virt. eigenvalues -- 0.97964 0.98137 0.99269 0.99769 1.00067 Alpha virt. eigenvalues -- 1.01071 1.02034 1.02295 1.03564 1.04187 Alpha virt. eigenvalues -- 1.05589 1.06459 1.07517 1.07660 1.08010 Alpha virt. eigenvalues -- 1.08900 1.10632 1.12497 1.14050 1.15641 Alpha virt. eigenvalues -- 1.16364 1.16804 1.17059 1.17706 1.18826 Alpha virt. eigenvalues -- 1.19744 1.20854 1.22298 1.23056 1.23823 Alpha virt. eigenvalues -- 1.25199 1.25878 1.26608 1.26957 1.28438 Alpha virt. eigenvalues -- 1.28967 1.29536 1.30726 1.33021 1.33731 Alpha virt. eigenvalues -- 1.34122 1.34867 1.35514 1.36971 1.38085 Alpha virt. eigenvalues -- 1.39804 1.40012 1.40732 1.41994 1.42131 Alpha virt. eigenvalues -- 1.43056 1.43279 1.44208 1.44709 1.45035 Alpha virt. eigenvalues -- 1.45214 1.46025 1.46858 1.47184 1.48769 Alpha virt. eigenvalues -- 1.49326 1.49779 1.50405 1.52086 1.53357 Alpha virt. eigenvalues -- 1.53580 1.54924 1.56145 1.56561 1.57156 Alpha virt. eigenvalues -- 1.57797 1.58741 1.58981 1.60239 1.60784 Alpha virt. eigenvalues -- 1.61697 1.63902 1.65730 1.66804 1.68919 Alpha virt. eigenvalues -- 1.70523 1.72945 1.73697 1.74440 1.76106 Alpha virt. eigenvalues -- 1.76572 1.80003 1.81850 1.82153 1.82845 Alpha virt. eigenvalues -- 1.83638 1.84380 1.84977 1.85967 1.86734 Alpha virt. eigenvalues -- 1.87179 1.87382 1.88743 1.88996 1.89973 Alpha virt. eigenvalues -- 1.90286 1.91130 1.92028 1.93164 1.93698 Alpha virt. eigenvalues -- 1.94085 1.94953 1.95556 1.96765 1.97817 Alpha virt. eigenvalues -- 1.98836 1.99001 2.00021 2.00573 2.00784 Alpha virt. eigenvalues -- 2.01127 2.01324 2.01843 2.02329 2.03424 Alpha virt. eigenvalues -- 2.03633 2.04021 2.04376 2.05155 2.05588 Alpha virt. eigenvalues -- 2.07458 2.07987 2.08966 2.10083 2.12062 Alpha virt. eigenvalues -- 2.12494 2.13609 2.13974 2.14222 2.15112 Alpha virt. eigenvalues -- 2.16464 2.17035 2.17528 2.18359 2.18575 Alpha virt. eigenvalues -- 2.18882 2.20734 2.21293 2.22437 2.23012 Alpha virt. eigenvalues -- 2.23804 2.25234 2.28182 2.29115 2.29897 Alpha virt. eigenvalues -- 2.30263 2.31262 2.31927 2.33723 2.34175 Alpha virt. eigenvalues -- 2.34782 2.35180 2.35980 2.36773 2.37251 Alpha virt. eigenvalues -- 2.37814 2.39112 2.39693 2.40032 2.40771 Alpha virt. eigenvalues -- 2.41790 2.41998 2.43227 2.43495 2.44323 Alpha virt. eigenvalues -- 2.46589 2.46678 2.47481 2.47611 2.48370 Alpha virt. eigenvalues -- 2.48470 2.50345 2.51237 2.52003 2.53134 Alpha virt. eigenvalues -- 2.54442 2.55734 2.56036 2.56590 2.57304 Alpha virt. eigenvalues -- 2.57829 2.58360 2.58923 2.60196 2.61031 Alpha virt. eigenvalues -- 2.62757 2.64382 2.64673 2.65066 2.66093 Alpha virt. eigenvalues -- 2.66390 2.67288 2.68728 2.69423 2.70114 Alpha virt. eigenvalues -- 2.70755 2.72058 2.72526 2.73029 2.73364 Alpha virt. eigenvalues -- 2.73792 2.76026 2.76256 2.77511 2.77865 Alpha virt. eigenvalues -- 2.79014 2.80562 2.81860 2.82581 2.83036 Alpha virt. eigenvalues -- 2.84859 2.85130 2.87263 2.88726 2.89222 Alpha virt. eigenvalues -- 2.90324 2.91062 2.92095 2.93674 2.95623 Alpha virt. eigenvalues -- 2.96850 2.98368 2.99098 3.00373 3.01684 Alpha virt. eigenvalues -- 3.03559 3.04447 3.09113 3.11094 3.13102 Alpha virt. eigenvalues -- 3.13329 3.14085 3.15303 3.15854 3.20102 Alpha virt. eigenvalues -- 3.21160 3.24924 3.25175 3.26876 3.28711 Alpha virt. eigenvalues -- 3.30335 3.32189 3.33372 3.36472 3.40339 Alpha virt. eigenvalues -- 3.43232 3.44111 3.45818 3.47112 3.53162 Alpha virt. eigenvalues -- 3.54228 3.55131 3.55697 3.56457 3.58694 Alpha virt. eigenvalues -- 3.59612 3.63837 3.65266 3.83364 3.86974 Alpha virt. eigenvalues -- 3.91387 4.01739 4.09504 4.11354 4.11766 Alpha virt. eigenvalues -- 4.15720 4.16726 4.18966 4.20741 4.21035 Alpha virt. eigenvalues -- 4.24412 4.28461 4.30531 4.32606 4.36645 Alpha virt. eigenvalues -- 4.39411 4.43826 4.46241 4.48663 4.49945 Alpha virt. eigenvalues -- 4.51211 4.53389 4.58979 4.69743 4.70425 Alpha virt. eigenvalues -- 4.74160 4.81809 4.92611 4.97595 5.36580 Alpha virt. eigenvalues -- 5.80549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.318232 -0.000075 0.000000 -0.000372 -0.000009 -0.000003 2 F -0.000075 9.092462 0.000000 0.000020 -0.000012 -0.000001 3 F 0.000000 0.000000 9.080781 0.000000 -0.000000 -0.000000 4 O -0.000372 0.000020 0.000000 8.229314 -0.002638 0.002725 5 N -0.000009 -0.000012 -0.000000 -0.002638 6.657445 0.301477 6 N -0.000003 -0.000001 -0.000000 0.002725 0.301477 6.754013 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077136 -0.069099 8 N -0.085116 -0.000000 0.000000 -0.016379 -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 -0.118835 0.491959 11 C 0.000000 -0.000001 -0.000001 0.000773 0.399340 -0.104046 12 C 0.001315 -0.007809 0.000000 -0.058263 0.252293 -0.051035 13 C 0.001258 0.002623 -0.000030 0.234284 -0.050160 -0.002424 14 C -0.053754 -0.008447 0.000000 -0.046306 0.003774 0.000005 15 C 0.000123 -0.000117 -0.000000 -0.006603 -0.000089 0.000000 16 C 0.322089 0.000296 -0.000000 -0.009913 0.000085 -0.000050 17 C 0.310908 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073666 0.000000 0.000000 0.000440 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004193 0.000000 0.000000 0.000081 -0.000000 -0.000004 21 C 0.000245 -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 -0.000193 -0.063537 0.003562 -0.050133 -0.003872 -0.000024 27 C 0.000003 0.002793 -0.040541 -0.007602 0.000826 0.000019 28 C 0.000000 -0.000053 0.298899 0.000859 -0.000009 0.000001 29 C 0.000000 0.002794 -0.045471 -0.000003 0.000012 0.000000 30 C -0.000001 -0.043983 0.003294 -0.000065 -0.000001 0.000001 31 C -0.000029 0.288366 0.000111 0.003086 -0.001014 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005371 -0.047835 33 H -0.000000 -0.000090 -0.000000 0.000028 -0.042857 0.003502 34 H 0.000980 0.000001 0.000000 0.286406 -0.000785 0.003325 35 H -0.002285 0.017219 0.000000 0.003557 0.000012 -0.000002 36 H -0.028570 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 -0.001000 0.016848 -0.000032 0.000004 42 H -0.000000 -0.000018 -0.001183 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 0.003311 -0.031667 0.002930 45 H -0.000853 0.000137 -0.000000 -0.002278 -0.033933 0.004962 46 H 0.000132 -0.000005 0.000000 0.012181 -0.000002 -0.000000 47 H 0.002917 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000241 0.000050 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085116 -0.000000 -0.000000 0.000000 0.001315 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007809 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016379 -0.000000 0.000363 0.000773 -0.058263 5 N -0.077136 -0.000002 -0.000000 -0.118835 0.399340 0.252293 6 N -0.069099 -0.000052 -0.000000 0.491959 -0.104046 -0.051035 7 N 6.720603 0.000000 0.000000 0.466546 0.523070 0.005757 8 N 0.000000 6.922369 -0.000000 0.000000 -0.000003 -0.005914 9 N 0.000000 -0.000000 6.657449 -0.000000 -0.000000 0.000000 10 C 0.466546 0.000000 -0.000000 4.666038 -0.118007 0.007671 11 C 0.523070 -0.000003 -0.000000 -0.118007 4.663072 -0.037485 12 C 0.005757 -0.005914 0.000000 0.007671 -0.037485 5.022367 13 C 0.000031 -0.002676 -0.000000 0.000279 -0.003922 0.341427 14 C 0.000000 -0.058311 0.000000 0.000005 0.000121 -0.065674 15 C 0.000000 -0.005090 -0.000000 -0.000000 -0.000000 0.004874 16 C -0.000000 0.427970 0.000000 0.000001 -0.000009 -0.008146 17 C 0.000000 -0.101055 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000002 0.000905 0.000139 0.004906 -0.003092 -0.003448 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 -0.005372 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.551406 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.548699 -0.020749 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.020749 0.544488 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.568645 -0.027462 -0.026215 47 H -0.000000 -0.000000 -0.000003 -0.027462 0.576987 -0.026681 48 H -0.000000 -0.000006 -0.000004 -0.026215 -0.026681 0.571168 Mulliken charges: 1 1 S 0.282583 2 F -0.298582 3 F -0.298404 4 O -0.593820 5 N -0.257583 6 N -0.290328 7 N -0.498086 8 N -0.508827 9 N -0.497396 10 C 0.196773 11 C 0.273554 12 C -0.076727 13 C 0.268986 14 C -0.120803 15 C -0.309802 16 C 0.085739 17 C -0.342845 18 C 0.254646 19 C 0.234630 20 C 0.096213 21 C -0.134599 22 C -0.093498 23 C 0.080126 24 C -0.090166 25 C -0.125523 26 C -0.011562 27 C -0.163012 28 C 0.344600 29 C -0.148454 30 C -0.137666 31 C 0.304485 32 H 0.131687 33 H 0.159049 34 H 0.337209 35 H 0.134850 36 H 0.175246 37 H 0.127101 38 H 0.139318 39 H 0.138503 40 H 0.133154 41 H 0.142080 42 H 0.135751 43 H 0.138813 44 H 0.154133 45 H 0.153794 46 H 0.127932 47 H 0.122012 48 H 0.124715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282583 2 F -0.298582 3 F -0.298404 4 O -0.256611 5 N -0.257583 6 N -0.290328 7 N -0.498086 8 N -0.508827 9 N -0.497396 10 C 0.328459 11 C 0.432604 12 C 0.231200 13 C 0.268986 14 C 0.014046 15 C 0.064856 16 C 0.085739 17 C -0.167598 18 C 0.254646 19 C 0.234630 20 C 0.096213 21 C -0.007498 22 C 0.045820 23 C 0.080126 24 C 0.048337 25 C 0.007631 26 C -0.011562 27 C -0.020932 28 C 0.344600 29 C -0.012703 30 C 0.001148 31 C 0.304485 Electronic spatial extent (au): = 99887.5297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8635 Y= 0.8618 Z= -3.1382 Tot= 11.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.1695 YY= -189.0352 ZZ= -230.8110 XY= -88.7027 XZ= -82.5289 YZ= -7.3139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5024 YY= 17.6367 ZZ= -24.1391 XY= -88.7027 XZ= -82.5289 YZ= -7.3139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.5427 YYY= -4965.4172 ZZZ= -3866.8792 XYY= -923.0980 XXY= -1673.2767 XXZ= -1204.3259 XZZ= -930.5372 YZZ= -1554.6768 YYZ= -1189.8533 XYZ= -512.9392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4091.0971 YYYY= -91223.2078 ZZZZ= -58441.0507 XXXY= -2150.9372 XXXZ= -2761.9228 YYYX= -10866.7693 YYYZ= -26793.0144 ZZZX= -11742.8208 ZZZY= -23819.6646 XXYY= -16083.0058 XXZZ= -10786.1968 YYZZ= -21547.4917 XXYZ= -8434.2659 YYXZ= -4585.2741 ZZXY= -5005.9428 N-N= 3.121864083636D+03 E-N=-1.044414424902D+04 KE= 1.781628988487D+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 0.001052121 -0.000585371 0.000566703 2 9 0.001352273 -0.000420928 -0.000638261 3 9 0.003045193 -0.000923656 -0.001655363 4 8 0.003569632 0.000046554 0.000881579 5 7 0.001511450 0.002209627 -0.002110177 6 7 0.000784968 0.001337660 -0.001207118 7 7 0.002932637 0.000119780 0.001319819 8 7 0.002169835 0.000186790 -0.000617087 9 7 0.001170069 -0.000606317 0.000983658 10 6 0.002564743 0.000115802 0.001703670 11 6 -0.005453602 -0.002795511 -0.000278587 12 6 -0.002835444 -0.001064312 -0.000199346 13 6 -0.002370134 0.000775121 -0.000961535 14 6 -0.000046904 0.000401931 0.000128919 15 6 0.000181675 0.000220608 -0.000188908 16 6 -0.001880189 0.000482851 0.000221722 17 6 -0.000100012 -0.000031972 -0.000114512 18 6 -0.000527098 0.000287174 -0.000076968 19 6 -0.001731973 0.000964914 -0.001612692 20 6 -0.000375757 0.000011956 -0.000261336 21 6 -0.000775051 0.000513718 0.000900772 22 6 -0.000168895 -0.000072359 0.001463555 23 6 -0.000304426 0.000162373 -0.000208907 24 6 0.001608319 -0.000566692 -0.000754563 25 6 0.000549177 -0.000088824 -0.000265848 26 6 -0.000170728 0.000226756 0.000464621 27 6 0.000571310 0.000195076 -0.000440248 28 6 -0.003667762 0.001039428 0.002224729 29 6 0.000489086 -0.000134501 -0.000320137 30 6 -0.000147181 0.000022577 0.000028196 31 6 -0.000965389 0.000313199 0.000472373 32 1 0.000354416 0.000015001 0.000248082 33 1 -0.000288970 -0.000120859 0.000341604 34 1 -0.001761425 -0.001514162 0.000646183 35 1 0.000387947 -0.000348644 0.000146939 36 1 -0.000388088 0.000166561 0.000063874 37 1 0.000223784 -0.000334744 0.000136065 38 1 -0.000530524 0.000220527 -0.000146361 39 1 -0.000132287 0.000029935 -0.000446465 40 1 0.000327292 -0.000302322 0.000097895 41 1 -0.000060537 -0.000179589 -0.000481993 42 1 -0.000377743 0.000161952 -0.000047233 43 1 0.000232440 -0.000017965 -0.000211489 44 1 0.000499198 -0.000218217 0.000505568 45 1 -0.000477663 0.000218492 -0.000354506 46 1 -0.000046349 -0.000427162 0.000068759 47 1 0.000223780 0.000342804 0.000039677 48 1 -0.000217212 -0.000035060 -0.000055321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005453602 RMS 0.001112946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004718186 RMS 0.000705602 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=-7.77386297D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05411059 RMS(Int)= 0.00057420 Iteration 2 RMS(Cart)= 0.00098762 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00057 0.00000 -0.00182 -0.00182 3.28286 R2 3.25005 -0.00079 0.00000 -0.00250 -0.00250 3.24755 R3 2.56806 -0.00154 0.00000 -0.00289 -0.00289 2.56516 R4 2.53473 0.00357 0.00000 0.00627 0.00627 2.54100 R5 2.65062 0.00256 0.00000 0.00567 0.00567 2.65628 R6 1.84008 0.00137 0.00000 0.00260 0.00260 1.84268 R7 2.55446 0.00170 0.00000 0.00279 0.00279 2.55724 R8 2.54578 -0.00300 0.00000 -0.00559 -0.00560 2.54018 R9 2.72961 0.00252 0.00000 0.00645 0.00645 2.73606 R10 2.48877 0.00029 0.00000 0.00051 0.00051 2.48928 R11 2.56688 0.00014 0.00000 0.00060 0.00060 2.56748 R12 2.48499 0.00472 0.00000 0.00761 0.00761 2.49260 R13 2.45441 0.00087 0.00000 0.00135 0.00136 2.45577 R14 2.61004 0.00052 0.00000 0.00115 0.00115 2.61118 R15 2.18581 0.00164 0.00000 0.00126 0.00126 2.18708 R16 2.04193 0.00043 0.00000 0.00120 0.00120 2.04313 R17 2.04214 -0.00014 0.00000 -0.00039 -0.00039 2.04175 R18 2.93377 -0.00016 0.00000 -0.00058 -0.00058 2.93319 R19 2.06095 -0.00064 0.00000 -0.00184 -0.00184 2.05911 R20 2.05937 -0.00033 0.00000 -0.00094 -0.00094 2.05843 R21 2.95536 -0.00088 0.00000 -0.00332 -0.00332 2.95205 R22 2.88256 0.00068 0.00000 0.00227 0.00227 2.88483 R23 2.90065 -0.00000 0.00000 -0.00001 -0.00001 2.90064 R24 2.84695 -0.00021 0.00000 -0.00067 -0.00067 2.84629 R25 2.06457 -0.00054 0.00000 -0.00155 -0.00155 2.06302 R26 2.06145 0.00020 0.00000 0.00059 0.00059 2.06203 R27 2.06412 -0.00037 0.00000 -0.00106 -0.00106 2.06306 R28 2.06228 0.00005 0.00000 0.00013 0.00013 2.06241 R29 2.57674 0.00014 0.00000 0.00025 0.00025 2.57699 R30 2.03909 0.00022 0.00000 0.00060 0.00060 2.03969 R31 2.78484 -0.00013 0.00000 -0.00038 -0.00038 2.78447 R32 2.71176 -0.00091 0.00000 -0.00226 -0.00226 2.70950 R33 2.64196 0.00102 0.00000 0.00221 0.00221 2.64417 R34 2.64039 0.00122 0.00000 0.00263 0.00263 2.64302 R35 2.61446 -0.00021 0.00000 -0.00043 -0.00043 2.61403 R36 2.04912 -0.00027 0.00000 -0.00075 -0.00075 2.04837 R37 2.64078 0.00101 0.00000 0.00220 0.00220 2.64298 R38 2.04817 -0.00006 0.00000 -0.00017 -0.00017 2.04800 R39 2.63924 0.00081 0.00000 0.00176 0.00176 2.64100 R40 2.61636 -0.00034 0.00000 -0.00072 -0.00072 2.61564 R41 2.04822 0.00004 0.00000 0.00011 0.00011 2.04832 R42 2.04636 -0.00005 0.00000 -0.00014 -0.00014 2.04621 R43 2.63086 0.00059 0.00000 0.00128 0.00128 2.63214 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63149 R45 2.61581 -0.00023 0.00000 -0.00048 -0.00048 2.61533 R46 2.04351 -0.00014 0.00000 -0.00038 -0.00038 2.04313 R47 2.61453 -0.00018 0.00000 -0.00041 -0.00041 2.61413 R48 2.62480 -0.00023 0.00000 -0.00052 -0.00052 2.62428 R49 2.04683 0.00005 0.00000 0.00015 0.00015 2.04698 R50 2.61140 0.00023 0.00000 0.00048 0.00048 2.61187 R51 2.04747 -0.00010 0.00000 -0.00029 -0.00029 2.04718 A1 1.56052 0.00034 0.00000 0.00085 0.00086 1.56138 A2 1.87404 -0.00175 0.00000 -0.01088 -0.01088 1.86316 A3 1.90944 -0.00044 0.00000 -0.00259 -0.00260 1.90684 A4 2.10201 0.00168 0.00000 0.00715 0.00715 2.10916 A5 2.27093 -0.00125 0.00000 -0.00453 -0.00453 2.26640 A6 1.78823 0.00219 0.00000 0.00810 0.00811 1.79634 A7 1.78706 0.00083 0.00000 0.00515 0.00515 1.79221 A8 1.96226 -0.00096 0.00000 -0.00334 -0.00334 1.95892 A9 2.01023 -0.00225 0.00000 -0.00925 -0.00925 2.00099 A10 2.12337 0.00110 0.00000 0.00448 0.00448 2.12785 A11 2.14956 0.00115 0.00000 0.00477 0.00477 2.15433 A12 1.92981 -0.00034 0.00000 -0.00140 -0.00141 1.92840 A13 2.14564 -0.00021 0.00000 -0.00166 -0.00166 2.14398 A14 2.20772 0.00055 0.00000 0.00305 0.00305 2.21077 A15 1.96745 -0.00094 0.00000 -0.00389 -0.00389 1.96356 A16 1.90700 -0.00014 0.00000 -0.00401 -0.00401 1.90299 A17 1.84983 0.00075 0.00000 0.00713 0.00713 1.85697 A18 1.92221 0.00062 0.00000 0.00221 0.00220 1.92440 A19 1.91647 0.00009 0.00000 0.00171 0.00172 1.91819 A20 1.89859 -0.00037 0.00000 -0.00308 -0.00308 1.89552 A21 1.92119 0.00001 0.00000 -0.00353 -0.00358 1.91761 A22 1.92370 -0.00080 0.00000 -0.00831 -0.00836 1.91534 A23 1.86440 0.00065 0.00000 0.00879 0.00881 1.87321 A24 1.91516 -0.00006 0.00000 -0.00364 -0.00367 1.91149 A25 1.91163 -0.00039 0.00000 0.00044 0.00045 1.91208 A26 1.92723 0.00060 0.00000 0.00657 0.00659 1.93381 A27 1.94406 0.00052 0.00000 0.00104 0.00102 1.94508 A28 1.93430 -0.00144 0.00000 -0.01118 -0.01118 1.92313 A29 1.88282 0.00043 0.00000 0.00512 0.00513 1.88794 A30 1.90901 0.00058 0.00000 0.00101 0.00099 1.91000 A31 1.90382 -0.00045 0.00000 0.00044 0.00042 1.90424 A32 1.88862 0.00036 0.00000 0.00387 0.00388 1.89251 A33 1.91899 0.00044 0.00000 0.00350 0.00349 1.92248 A34 1.93020 -0.00042 0.00000 -0.00381 -0.00381 1.92639 A35 1.93257 0.00009 0.00000 0.00099 0.00099 1.93356 A36 1.89841 -0.00010 0.00000 -0.00148 -0.00148 1.89694 A37 1.89325 -0.00002 0.00000 0.00218 0.00217 1.89542 A38 1.88953 0.00001 0.00000 -0.00139 -0.00139 1.88814 A39 1.98287 0.00031 0.00000 0.00144 0.00143 1.98430 A40 2.13324 0.00117 0.00000 0.00466 0.00464 2.13788 A41 2.16676 -0.00147 0.00000 -0.00584 -0.00586 2.16090 A42 1.92869 -0.00017 0.00000 -0.00103 -0.00104 1.92765 A43 2.11296 -0.00028 0.00000 -0.00169 -0.00169 2.11127 A44 2.24124 0.00045 0.00000 0.00282 0.00282 2.24406 A45 1.99036 0.00049 0.00000 0.00209 0.00209 1.99245 A46 2.08556 -0.00015 0.00000 -0.00066 -0.00066 2.08490 A47 2.20715 -0.00034 0.00000 -0.00139 -0.00139 2.20577 A48 2.11470 -0.00039 0.00000 -0.00161 -0.00161 2.11309 A49 2.09345 -0.00010 0.00000 -0.00046 -0.00046 2.09299 A50 2.07503 0.00049 0.00000 0.00207 0.00207 2.07710 A51 2.10851 -0.00031 0.00000 -0.00124 -0.00124 2.10728 A52 2.09567 0.00044 0.00000 0.00242 0.00242 2.09809 A53 2.07882 -0.00013 0.00000 -0.00113 -0.00113 2.07768 A54 2.09188 -0.00056 0.00000 -0.00233 -0.00233 2.08955 A55 2.10216 -0.00032 0.00000 -0.00257 -0.00257 2.09959 A56 2.08910 0.00088 0.00000 0.00490 0.00490 2.09401 A57 2.09458 -0.00042 0.00000 -0.00175 -0.00175 2.09283 A58 2.09797 -0.00078 0.00000 -0.00318 -0.00318 2.09479 A59 2.09063 0.00120 0.00000 0.00493 0.00494 2.09557 A60 2.09347 -0.00086 0.00000 -0.00375 -0.00375 2.08972 A61 2.08903 0.00090 0.00000 0.00479 0.00479 2.09383 A62 2.10068 -0.00004 0.00000 -0.00105 -0.00105 2.09963 A63 2.10678 0.00004 0.00000 0.00032 0.00032 2.10710 A64 2.08043 0.00043 0.00000 0.00262 0.00262 2.08305 A65 2.09596 -0.00047 0.00000 -0.00295 -0.00295 2.09301 A66 2.10358 0.00092 0.00000 0.00361 0.00360 2.10719 A67 2.13583 -0.00031 0.00000 -0.00130 -0.00130 2.13453 A68 2.04359 -0.00061 0.00000 -0.00227 -0.00226 2.04132 A69 2.09236 0.00003 0.00000 0.00021 0.00021 2.09258 A70 2.08746 0.00037 0.00000 0.00230 0.00230 2.08976 A71 2.10334 -0.00040 0.00000 -0.00248 -0.00249 2.10085 A72 2.07182 -0.00060 0.00000 -0.00237 -0.00237 2.06945 A73 2.07422 0.00013 0.00000 0.00054 0.00054 2.07476 A74 2.13715 0.00048 0.00000 0.00182 0.00182 2.13897 A75 2.06415 -0.00034 0.00000 -0.00166 -0.00166 2.06249 A76 2.09424 0.00059 0.00000 0.00342 0.00342 2.09766 A77 2.12480 -0.00025 0.00000 -0.00176 -0.00176 2.12303 A78 2.07865 0.00006 0.00000 0.00027 0.00027 2.07892 A79 2.12529 -0.00033 0.00000 -0.00201 -0.00201 2.12327 A80 2.07925 0.00027 0.00000 0.00174 0.00174 2.08099 A81 2.07981 -0.00043 0.00000 -0.00176 -0.00176 2.07805 A82 2.05290 0.00005 0.00000 0.00014 0.00014 2.05303 A83 2.15047 0.00038 0.00000 0.00162 0.00162 2.15209 A84 3.13959 0.00012 0.00000 0.00714 0.00714 3.14673 A85 3.14457 -0.00014 0.00000 -0.00846 -0.00846 3.13611 D1 -0.00123 -0.00003 0.00000 -0.00279 -0.00280 -0.00403 D2 3.11466 0.00009 0.00000 0.00776 0.00780 3.12246 D3 0.00742 0.00002 0.00000 0.00169 0.00170 0.00911 D4 -3.11022 -0.00007 0.00000 -0.00219 -0.00218 -3.11240 D5 1.17304 0.00085 0.00000 0.05342 0.05344 1.22647 D6 -0.94187 0.00144 0.00000 0.06566 0.06564 -0.87623 D7 -3.03606 0.00077 0.00000 0.05714 0.05715 -2.97891 D8 0.00367 0.00000 0.00000 -0.00022 -0.00022 0.00345 D9 3.10638 -0.00003 0.00000 0.00022 0.00021 3.10660 D10 -0.00550 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-0.00174 0.00962 D29 3.13798 0.00003 0.00000 0.00091 0.00092 3.13890 D30 0.87194 0.00095 0.00000 0.06283 0.06283 0.93478 D31 2.99195 -0.00008 0.00000 0.04786 0.04786 3.03981 D32 -1.17297 0.00038 0.00000 0.05396 0.05396 -1.11901 D33 3.00668 0.00057 0.00000 0.05655 0.05655 3.06323 D34 -1.15650 -0.00047 0.00000 0.04158 0.04158 -1.11493 D35 0.96176 -0.00000 0.00000 0.04768 0.04768 1.00944 D36 -1.18614 0.00055 0.00000 0.05520 0.05520 -1.13094 D37 0.93387 -0.00048 0.00000 0.04023 0.04023 0.97410 D38 3.05213 -0.00002 0.00000 0.04633 0.04633 3.09846 D39 -1.03220 -0.00051 0.00000 -0.02716 -0.02714 -1.05934 D40 1.09747 -0.00041 0.00000 -0.03297 -0.03294 1.06453 D41 -3.12107 -0.00054 0.00000 -0.03156 -0.03155 3.13057 D42 3.13249 0.00004 0.00000 -0.01504 -0.01506 3.11743 D43 -1.02102 0.00014 0.00000 -0.02085 -0.02086 -1.04188 D44 1.04362 0.00001 0.00000 -0.01944 -0.01946 1.02416 D45 1.02362 0.00018 0.00000 -0.01744 -0.01745 1.00618 D46 -3.12989 0.00028 0.00000 -0.02325 -0.02324 3.13005 D47 -1.06524 0.00015 0.00000 -0.02184 -0.02185 -1.08709 D48 -0.02402 -0.00000 0.00000 0.02387 0.02389 -0.00014 D49 3.13876 -0.00003 0.00000 0.02176 0.02177 -3.12265 D50 2.05626 0.00017 0.00000 0.02495 0.02495 2.08121 D51 -1.06414 0.00014 0.00000 0.02284 0.02284 -1.04130 D52 -2.11596 0.00023 0.00000 0.02490 0.02489 -2.09107 D53 1.04683 0.00020 0.00000 0.02279 0.02277 1.06960 D54 0.99416 -0.00037 0.00000 0.00227 0.00227 0.99643 D55 3.09096 -0.00049 0.00000 0.00025 0.00025 3.09121 D56 -1.09771 -0.00069 0.00000 -0.00333 -0.00334 -1.10105 D57 -1.15008 0.00069 0.00000 0.01503 0.01504 -1.13504 D58 0.94672 0.00058 0.00000 0.01302 0.01302 0.95974 D59 3.04123 0.00037 0.00000 0.00943 0.00944 3.05067 D60 3.07053 0.00019 0.00000 0.00951 0.00951 3.08005 D61 -1.11585 0.00007 0.00000 0.00749 0.00749 -1.10836 D62 0.97866 -0.00013 0.00000 0.00391 0.00391 0.98257 D63 2.37697 0.00008 0.00000 0.02658 0.02657 2.40355 D64 -0.79307 0.00025 0.00000 0.03839 0.03838 -0.75469 D65 -1.75618 0.00018 0.00000 0.02110 0.02111 -1.73507 D66 1.35696 0.00034 0.00000 0.03291 0.03292 1.38988 D67 0.31586 0.00018 0.00000 0.02445 0.02446 0.34031 D68 -2.85418 0.00034 0.00000 0.03626 0.03626 -2.81792 D69 -0.01204 -0.00001 0.00000 -0.00040 -0.00040 -0.01245 D70 -3.13743 -0.00006 0.00000 -0.00329 -0.00329 -3.14072 D71 3.10336 0.00007 0.00000 0.00376 0.00376 3.10712 D72 -0.02203 0.00002 0.00000 0.00087 0.00087 -0.02115 D73 2.84289 -0.00002 0.00000 -0.00039 -0.00039 2.84250 D74 -0.30290 0.00002 0.00000 0.00148 0.00148 -0.30142 D75 -0.31570 0.00003 0.00000 0.00266 0.00266 -0.31304 D76 2.82169 0.00007 0.00000 0.00453 0.00453 2.82622 D77 3.12498 0.00006 0.00000 0.00270 0.00269 3.12768 D78 -0.03731 0.00012 0.00000 0.00574 0.00574 -0.03157 D79 -0.01245 0.00002 0.00000 0.00085 0.00085 -0.01160 D80 3.10844 0.00009 0.00000 0.00390 0.00390 3.11234 D81 -3.12799 -0.00006 0.00000 -0.00302 -0.00302 -3.13100 D82 0.00774 -0.00010 0.00000 -0.00461 -0.00461 0.00313 D83 0.00950 -0.00003 0.00000 -0.00120 -0.00120 0.00830 D84 -3.13796 -0.00007 0.00000 -0.00279 -0.00279 -3.14075 D85 0.00644 0.00001 0.00000 0.00044 0.00044 0.00688 D86 3.13831 0.00003 0.00000 0.00125 0.00124 3.13956 D87 -3.11464 -0.00006 0.00000 -0.00262 -0.00261 -3.11726 D88 0.01723 -0.00004 0.00000 -0.00181 -0.00181 0.01542 D89 3.14143 -0.00003 0.00000 -0.00149 -0.00149 3.13994 D90 0.00265 -0.00003 0.00000 -0.00141 -0.00141 0.00125 D91 0.00949 -0.00005 0.00000 -0.00225 -0.00225 0.00724 D92 -3.12929 -0.00005 0.00000 -0.00217 -0.00217 -3.13146 D93 3.13886 0.00002 0.00000 0.00115 0.00115 3.14000 D94 -0.00076 0.00006 0.00000 0.00273 0.00273 0.00197 D95 -0.00556 0.00002 0.00000 0.00107 0.00107 -0.00450 D96 3.13800 0.00006 0.00000 0.00265 0.00265 3.14066 D97 -0.00059 0.00001 0.00000 0.00024 0.00024 -0.00035 D98 -3.13627 0.00004 0.00000 0.00183 0.00183 -3.13444 D99 3.13901 -0.00003 0.00000 -0.00134 -0.00134 3.13767 D100 0.00334 0.00001 0.00000 0.00024 0.00024 0.00358 D101 -3.12329 -0.00003 0.00000 -0.00181 -0.00181 -3.12510 D102 0.01154 0.00011 0.00000 0.00445 0.00445 0.01599 D103 -0.00180 -0.00000 0.00000 0.00020 0.00020 -0.00160 D104 3.13303 0.00014 0.00000 0.00646 0.00646 3.13949 D105 -0.01582 0.00009 0.00000 0.00379 0.00379 -0.01203 D106 3.12174 0.00004 0.00000 0.00191 0.00191 3.12365 D107 -3.13691 0.00004 0.00000 0.00169 0.00169 -3.13522 D108 0.00066 0.00000 0.00000 -0.00020 -0.00019 0.00046 D109 -3.13993 -0.00003 0.00000 -0.00133 -0.00133 -3.14126 D110 0.00179 -0.00000 0.00000 -0.00016 -0.00016 0.00163 D111 0.00849 -0.00018 0.00000 -0.00766 -0.00765 0.00083 D112 -3.13298 -0.00015 0.00000 -0.00649 -0.00648 -3.13946 D113 3.14122 0.00003 0.00000 0.00127 0.00127 -3.14069 D114 -0.00179 0.00004 0.00000 0.00180 0.00181 0.00002 D115 -0.00049 0.00000 0.00000 0.00009 0.00009 -0.00040 D116 3.13968 0.00001 0.00000 0.00063 0.00063 3.14031 D117 -0.00068 -0.00000 0.00000 -0.00008 -0.00008 -0.00076 D118 -3.14119 -0.00002 0.00000 -0.00079 -0.00079 3.14120 D119 -3.14083 -0.00001 0.00000 -0.00063 -0.00063 -3.14146 D120 0.00184 -0.00003 0.00000 -0.00134 -0.00134 0.00050 D121 3.13822 -0.00004 0.00000 -0.00172 -0.00172 3.13650 D122 0.00060 0.00000 0.00000 0.00014 0.00014 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00103 -0.00103 -0.00545 D124 3.14114 0.00002 0.00000 0.00083 0.00083 -3.14122 Item Value Threshold Converged? Maximum Force 0.004718 0.000002 NO RMS Force 0.000706 0.000001 NO Maximum Displacement 0.220987 0.000006 NO RMS Displacement 0.054097 0.000004 NO Predicted change in Energy=-4.084632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997621 7.885340 6.660100 2 9 0 -1.967997 10.864584 2.833513 3 9 0 2.364997 9.358049 -0.045739 4 8 0 1.048118 8.388619 4.475188 5 7 0 1.110995 11.165600 5.106186 6 7 0 2.110826 10.884960 5.973841 7 7 0 2.726002 12.545820 4.582071 8 7 0 -0.500205 7.384570 6.478046 9 7 0 3.813184 4.330901 11.974243 10 6 0 3.052951 11.736127 5.622954 11 6 0 1.501171 12.156256 4.285666 12 6 0 -0.122465 10.407618 5.124552 13 6 0 -0.077580 9.176897 4.179793 14 6 0 -1.377501 8.330241 4.363386 15 6 0 -1.394814 7.117403 3.422743 16 6 0 -1.494494 7.860107 5.789533 17 6 0 -2.201714 7.202990 8.021814 18 6 0 -0.878613 7.010747 7.753341 19 6 0 3.016827 4.783659 11.266934 20 6 0 0.126409 6.446249 8.671169 21 6 0 -0.107343 6.386028 10.049424 22 6 0 0.834145 5.839702 10.903006 23 6 0 2.037273 5.348922 10.385598 24 6 0 2.286327 5.412327 9.011875 25 6 0 1.335715 5.957505 8.166326 26 6 0 0.063370 9.647240 2.734327 27 6 0 1.168043 9.278435 1.970286 28 6 0 1.287984 9.730761 0.667828 29 6 0 0.344851 10.550788 0.074807 30 6 0 -0.761091 10.927640 0.825401 31 6 0 -0.878207 10.472879 2.125324 32 1 0 4.003957 11.779394 6.135454 33 1 0 0.867146 12.556834 3.507901 34 1 0 0.880002 7.971636 5.340458 35 1 0 -2.234152 8.968691 4.139019 36 1 0 -2.746651 6.967663 8.923303 37 1 0 -1.026169 6.783824 10.464718 38 1 0 0.646484 5.798388 11.969590 39 1 0 3.219676 5.032280 8.612725 40 1 0 1.522706 6.002100 7.100716 41 1 0 1.927791 8.639973 2.399353 42 1 0 0.477901 10.883356 -0.947472 43 1 0 -1.533558 11.568296 0.417427 44 1 0 -0.947289 11.064428 4.849665 45 1 0 -0.266911 10.080270 6.153387 46 1 0 -0.511254 6.499329 3.590022 47 1 0 -2.284845 6.510830 3.600997 48 1 0 -1.403736 7.436755 2.379167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.957700 0.000000 3 F 8.711763 5.416140 0.000000 4 O 4.625487 4.233491 4.807571 0.000000 5 N 5.482288 3.838730 5.601972 2.848461 0.000000 6 N 5.963632 5.147706 6.215416 3.099520 1.353235 7 N 7.667995 5.283715 5.631060 4.484310 2.188139 8 N 2.553625 5.248575 7.393495 2.723391 4.332915 9 N 9.341372 12.635823 13.109136 8.963621 10.059083 10 C 7.246631 5.809517 6.185679 4.067251 2.088957 11 C 6.642123 3.976468 5.228502 3.799508 1.344206 12 C 4.121446 2.977191 5.832749 2.422456 1.447859 13 C 4.043103 2.869571 4.884067 1.405644 2.495165 14 C 2.845632 3.018624 5.873930 2.428896 3.844948 15 C 3.693128 3.836287 5.584536 2.948144 5.049848 16 C 1.737215 4.241361 7.154711 2.910619 4.264014 17 C 1.718527 6.354554 9.517591 4.954360 5.931037 18 C 2.539741 6.343779 8.766783 4.044393 5.313076 19 C 8.186387 11.530339 12.219922 7.937214 9.072827 20 C 3.984337 7.614883 9.459087 4.714722 5.995898 21 C 4.699911 8.694186 10.810073 6.034697 6.983141 22 C 6.072011 9.910508 11.601607 6.918064 7.876862 23 C 6.757434 10.173431 11.180040 6.719459 7.909736 24 C 6.290211 9.273540 9.880045 5.565340 7.052373 25 C 4.976250 7.964473 8.947688 4.429167 6.044767 26 C 5.280686 2.370277 3.620757 2.363145 3.004772 27 C 6.425560 3.618808 2.345931 2.660956 3.660398 28 C 7.594690 4.071505 1.344637 4.044116 4.667880 29 C 7.851294 3.613612 2.349073 4.953071 5.126377 30 C 6.949919 2.343739 3.604847 4.800084 4.678296 31 C 5.634844 1.357427 4.058907 3.684661 3.649976 32 H 8.028761 6.885051 6.837854 4.794874 3.131352 33 H 6.833420 3.369947 5.010403 4.282803 2.132957 34 H 4.096933 4.771271 5.756602 0.975106 3.210864 35 H 2.848224 2.317238 6.230246 3.350043 4.117260 36 H 2.455037 7.271715 10.596537 6.017068 6.861085 37 H 4.424373 8.704880 11.340032 6.538540 7.244397 38 H 6.769458 10.768925 12.648818 7.939563 8.725196 39 H 7.113893 9.712209 9.716570 5.753250 7.372921 40 H 4.916715 7.351039 7.940004 3.579679 5.550620 41 H 6.556151 4.507167 2.585586 2.268501 3.791160 42 H 8.884959 4.503178 2.588593 5.996174 6.093212 43 H 7.394499 2.553707 4.505380 5.765486 5.398175 44 H 4.193821 2.268624 6.152069 3.358844 2.076674 45 H 3.539952 3.811877 6.773308 2.721642 2.042839 46 H 4.186696 4.663674 5.446453 2.604722 5.167642 47 H 3.428620 4.432223 6.559449 3.924149 5.955183 48 H 4.589998 3.503546 4.875949 3.363174 5.259733 6 7 8 9 10 6 N 0.000000 7 N 2.252537 0.000000 8 N 4.395957 6.375079 0.000000 9 N 9.047571 11.104552 7.624855 0.000000 10 C 1.317273 1.358652 5.682619 9.785408 0.000000 11 C 2.199502 1.319025 5.619700 11.211414 2.091140 12 C 2.436541 3.602771 3.333685 9.966649 3.478017 13 C 3.305329 4.401311 2.944999 9.968710 4.293319 14 C 4.613955 5.887077 2.477041 10.043062 5.728480 15 C 5.743875 6.913240 3.194774 10.393075 6.779097 16 C 4.709781 6.420783 1.299537 8.881294 5.977502 17 C 6.029021 8.041147 2.304631 7.749167 7.342708 18 C 5.207004 7.327157 1.381779 6.856424 6.505764 19 C 8.127948 10.248078 6.485962 1.157351 8.955034 20 C 5.560184 7.789953 2.466349 5.383058 6.770456 21 C 6.463052 8.709927 3.729097 4.826905 7.629198 22 C 7.168069 9.407729 4.873128 3.506951 8.220090 23 C 7.079316 9.270955 5.084449 2.591143 8.031859 24 C 6.261801 8.408519 4.251446 3.503770 7.215466 25 C 5.448632 7.627953 2.873570 4.825343 6.542944 26 C 4.027217 4.348050 4.410525 11.300470 4.652442 27 C 4.415678 4.463682 5.166205 11.469700 4.789062 28 C 5.492087 5.031277 6.516201 12.781634 5.629376 29 C 6.166761 5.474071 7.193089 13.867693 6.286554 30 C 5.895436 5.375025 6.676362 13.738182 6.181997 31 C 4.890318 4.829391 5.350396 12.519356 5.411397 32 H 2.100018 2.152574 6.302327 9.466145 1.081176 33 H 3.228430 2.146931 6.119128 12.166514 3.150357 34 H 3.225454 4.990594 1.882478 8.115763 4.355790 35 H 5.090922 6.131499 3.314674 10.930239 6.149327 36 H 6.902146 8.939354 3.346582 7.700142 8.201581 37 H 6.843101 9.049029 4.065843 5.631594 8.037861 38 H 7.997907 10.218985 5.829916 3.490205 9.018183 39 H 6.515145 8.540677 4.891588 3.484823 7.342213 40 H 5.045597 7.114194 2.528064 5.638304 6.115921 41 H 4.224977 4.545001 4.909882 10.667771 4.609095 42 H 7.111330 6.196256 8.266590 14.867061 7.108347 43 H 6.679987 6.036860 7.436565 14.646760 6.939867 44 H 3.263135 3.969786 4.048810 10.897803 4.129295 45 H 2.516623 4.183957 2.725185 9.142472 3.747626 46 H 5.638408 6.929938 3.020672 9.679774 6.652851 47 H 6.639678 7.905201 3.496537 10.585334 7.738482 48 H 6.096224 6.928930 4.197607 11.354650 6.990624 11 12 13 14 15 11 C 0.000000 12 C 2.529359 0.000000 13 C 3.373461 1.552178 0.000000 14 C 4.788652 2.543617 1.562156 0.000000 15 C 5.875493 3.916701 2.559248 1.534954 0.000000 16 C 5.449084 2.968918 2.516514 1.506190 2.482587 17 C 7.225303 4.794481 4.813458 3.915880 4.670104 18 C 6.645631 4.361310 4.254892 3.671750 4.362559 19 C 10.265988 8.900165 8.894013 8.918932 9.297326 20 C 7.329856 5.322863 5.260276 4.936412 5.505501 21 C 8.312867 6.358285 6.499416 6.142011 6.790096 22 C 9.172402 7.427752 7.561065 7.338991 7.909179 23 C 9.156220 7.611404 7.591970 7.537638 7.961665 24 C 8.272490 6.772480 6.565749 6.598963 6.906264 25 C 7.315149 5.584101 5.315480 5.239634 5.594884 26 C 3.281629 2.515131 1.526585 2.542524 3.000049 27 C 3.708613 3.590244 2.538465 3.620192 3.653482 28 C 4.360875 4.723334 3.808599 4.766908 4.649366 29 C 4.652519 5.073342 4.349360 5.127303 5.101299 30 C 4.312861 4.377324 3.845027 4.432131 4.654643 31 C 3.627986 3.093667 2.557620 3.138330 3.634474 32 H 3.134912 4.464420 5.220779 6.633022 7.631494 33 H 1.080449 2.865661 3.573222 4.861520 5.891615 34 H 4.359987 2.643022 1.927890 2.485878 3.095503 35 H 4.912710 2.738797 2.166984 1.091701 2.155182 36 H 8.153107 5.757617 5.874142 4.952174 5.666219 37 H 8.569198 6.516589 6.791679 6.304054 7.059503 38 H 10.009778 8.287993 8.521709 8.268079 8.885679 39 H 8.510448 7.227137 6.906564 7.075836 7.251011 40 H 6.767466 5.101019 4.601308 4.617837 4.825278 41 H 4.013032 3.841201 2.734916 3.857242 3.795425 42 H 5.482070 6.120150 5.432256 6.177874 6.065331 43 H 4.951622 5.049296 4.689783 5.106853 5.372302 44 H 2.739552 1.089632 2.183551 2.810219 4.220828 45 H 3.305179 1.089276 2.178761 2.738634 4.184157 46 H 6.044386 4.216712 2.775838 2.168113 1.091181 47 H 6.831803 4.709784 3.509265 2.171351 1.091723 48 H 5.860625 4.243209 2.833557 2.176265 1.091383 16 17 18 19 20 16 C 0.000000 17 C 2.432086 0.000000 18 C 2.226492 1.363683 0.000000 19 C 7.734241 6.604327 5.699097 0.000000 20 C 3.595851 2.532681 1.473477 4.225722 0.000000 21 C 4.716330 3.027378 2.501425 3.716229 1.399234 22 C 5.970947 4.401847 3.771641 2.451892 2.418654 23 C 6.316902 5.195580 4.265305 1.433807 2.791917 24 C 5.538025 4.932464 3.762406 2.452375 2.418744 25 C 4.156816 3.753068 2.486589 3.717234 1.398627 26 C 3.867178 6.249999 5.747080 10.255863 6.745103 27 C 4.866970 7.230748 6.540255 10.490408 7.349021 28 C 6.121551 8.523422 7.892852 11.823864 8.728731 29 C 6.578833 8.991533 8.543339 12.871012 9.528504 30 C 5.881347 8.230236 7.959411 12.690421 9.078909 31 C 4.542336 6.871131 6.607642 11.450221 7.750554 32 H 6.761171 7.938021 7.014060 8.731942 7.064536 33 H 5.730831 7.645714 7.199341 11.191334 8.034131 34 H 2.419160 4.156616 3.136565 7.060618 3.740099 35 H 2.121379 4.265542 4.328320 9.792571 5.698714 36 H 3.490683 1.079359 2.204593 6.593949 2.930856 37 H 4.820277 2.743243 2.724854 4.581488 2.158521 38 H 6.857666 5.066564 4.644619 2.672439 3.401438 39 H 6.179839 5.869635 4.631289 2.673534 3.401621 40 H 3.778212 4.020182 2.685073 4.590683 2.147844 41 H 4.879912 7.122486 6.260629 9.730938 6.884263 42 H 7.643141 10.058505 9.619843 13.886834 10.598571 43 H 6.527765 8.793693 8.661169 13.581205 9.854700 44 H 3.383852 5.152359 4.986820 9.815478 6.089687 45 H 2.562904 3.938683 3.515111 8.061352 4.438473 46 H 2.767006 4.795162 4.210669 8.621245 5.121278 47 H 2.689775 4.475446 4.412410 9.479316 5.614709 48 H 3.437740 5.703585 5.416548 10.274858 6.550705 21 22 23 24 25 21 C 0.000000 22 C 1.383283 0.000000 23 C 2.405822 1.398604 0.000000 24 C 2.784646 2.422366 1.397556 0.000000 25 C 2.410831 2.784757 2.405770 1.384137 0.000000 26 C 8.010948 9.045372 8.995209 7.891999 6.688768 27 C 8.675546 9.577570 9.328135 8.110569 7.031898 28 C 10.057262 10.959251 10.686300 9.448211 8.394475 29 C 10.818627 11.818783 11.672023 10.490200 9.356962 30 C 10.302244 11.401316 11.417106 10.330721 9.109776 31 C 8.949187 10.072050 10.148256 9.113070 7.860264 32 H 7.830092 8.249679 7.955032 7.194692 6.718507 33 H 9.045440 9.990421 10.031246 9.129719 8.091453 34 H 5.065902 5.957280 5.802701 4.691174 3.499989 35 H 6.791639 8.059562 8.388537 7.538381 6.166879 36 H 2.927865 4.244245 5.257809 5.268565 4.273072 37 H 1.083952 2.131720 3.383768 3.868383 3.397633 38 H 2.144904 1.083755 2.155306 3.403851 3.868485 39 H 3.868564 3.404126 2.154395 1.083927 2.145838 40 H 3.391067 3.867544 3.388491 2.140906 1.082810 41 H 8.230773 9.019407 8.638467 7.366933 6.387814 42 H 11.895385 12.884067 12.708268 11.506136 10.395247 43 H 11.030203 12.180730 12.279898 11.240642 9.987950 44 H 7.044887 8.192326 8.498304 7.728293 6.503307 45 H 5.371406 6.461705 6.753261 6.039841 4.859787 46 H 6.473010 7.464914 7.348353 6.197139 4.964617 47 H 6.807298 7.968553 8.127825 7.167979 5.852935 48 H 7.849682 8.956256 8.961168 7.855425 6.571452 26 27 28 29 30 26 C 0.000000 27 C 1.392867 0.000000 28 C 2.403554 1.383973 0.000000 29 C 2.822884 2.426802 1.383336 0.000000 30 C 2.441958 2.784276 2.378246 1.388710 0.000000 31 C 1.392527 2.374420 2.714298 2.388841 1.382144 32 H 5.625120 5.625462 6.439592 7.185399 7.185251 33 H 3.116121 3.633552 4.028624 4.010380 3.535709 34 H 3.204132 3.626121 5.009436 5.887741 5.640646 35 H 2.777084 4.046514 5.003535 5.066765 4.121584 36 H 7.306146 8.307161 9.595095 10.034543 9.230378 37 H 8.315359 9.121020 10.488984 11.136425 10.495614 38 H 10.022164 10.600416 11.983526 12.812578 12.348419 39 H 8.112687 8.146227 9.430193 10.564780 10.547236 40 H 5.872143 6.097660 7.439089 8.452295 8.297966 41 H 2.145428 1.081179 2.144143 3.400063 3.865337 42 H 3.905824 3.400791 2.143339 1.083216 2.163363 43 H 3.407149 3.866974 3.376439 2.163593 1.083324 44 H 2.739436 3.994399 4.925736 4.973201 4.030892 45 H 3.462163 4.494481 5.712373 6.127379 5.417535 46 H 3.312363 3.628637 4.713663 5.431756 5.226421 47 H 4.012767 4.716067 5.633520 5.972486 5.434517 48 H 2.676711 3.189516 3.928931 4.250275 3.874721 31 32 33 34 35 31 C 0.000000 32 H 6.451640 0.000000 33 H 3.049696 4.165097 0.000000 34 H 4.436734 4.989001 4.937861 0.000000 35 H 2.855895 7.127398 4.784467 3.483609 0.000000 36 H 7.873382 8.746174 8.580497 5.195897 5.211155 37 H 9.120116 8.306649 9.236318 5.594857 6.800539 38 H 11.003869 9.004565 10.831687 6.980180 8.925622 39 H 9.406335 7.230180 9.392152 4.982129 8.077971 40 H 7.106812 6.361246 7.503506 2.718574 5.629058 41 H 3.362776 5.303289 4.206619 3.192904 4.522860 42 H 3.383724 7.962649 4.775184 6.941028 6.074007 43 H 2.132214 7.962693 4.036288 6.557246 4.593368 44 H 2.788681 5.165198 2.705509 3.625635 2.559911 45 H 4.093057 4.596483 3.797110 2.534285 3.027098 46 H 4.250775 7.399016 6.212897 2.677183 3.060641 47 H 4.455791 8.586633 6.818935 3.895630 2.516569 48 H 3.091709 7.887417 5.713681 3.777672 2.476590 36 37 38 39 40 36 H 0.000000 37 H 2.317286 0.000000 38 H 4.707487 2.456317 0.000000 39 H 6.280065 4.952270 4.298462 0.000000 40 H 4.741470 4.292361 4.951282 2.471119 0.000000 41 H 8.198106 8.787564 10.065078 7.300028 5.406041 42 H 11.097864 12.219102 13.882932 11.539054 9.470565 43 H 9.746145 11.139869 13.095682 11.509807 9.218983 44 H 6.051091 7.061062 8.998034 8.240814 6.065910 45 H 4.848698 5.480019 7.279906 6.609602 4.553200 46 H 5.801743 6.899820 8.488159 6.426478 4.087689 47 H 5.361800 6.983513 8.895707 7.589682 5.196564 48 H 6.696953 8.120653 9.943031 8.124942 5.737188 41 42 43 44 45 41 H 0.000000 42 H 4.282077 0.000000 43 H 4.948136 2.525482 0.000000 44 H 4.488663 5.972500 4.499148 0.000000 45 H 4.580823 7.184837 6.059691 1.769511 0.000000 46 H 3.456731 6.386467 6.066703 4.755728 4.410633 47 H 4.870678 6.887694 6.023082 4.907492 4.829871 48 H 3.542205 5.146469 4.575468 4.412677 4.746081 46 47 48 46 H 0.000000 47 H 1.773662 0.000000 48 H 1.772417 1.768208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300946 0.0731224 0.0658292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0531040952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-43334.chk" B after Tr= 0.043812 -0.016203 0.020397 Rot= 0.999999 0.000610 0.000460 -0.000834 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 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3013 2540. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1402 606. Error on total polarization charges = 0.01065 SCF Done: E(RCAM-B3LYP) = -1794.77748558 A.U. after 11 cycles NFock= 11 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 0.000986420 -0.000447924 -0.000504333 2 9 -0.000067826 -0.000599783 -0.000203274 3 9 0.000857604 -0.000316492 -0.000479541 4 8 0.002769680 0.002504925 -0.003515797 5 7 0.002699486 0.000727524 0.000914212 6 7 -0.000383626 -0.001229505 0.001288703 7 7 0.000867193 0.001409128 -0.000510696 8 7 -0.001132871 -0.001127926 0.001501822 9 7 -0.000174827 -0.000199764 0.000195702 10 6 -0.002393012 -0.000091987 -0.001628648 11 6 -0.000240455 -0.000568419 0.000564387 12 6 -0.000512278 -0.000140797 -0.000533678 13 6 -0.000257368 0.000255555 0.000070488 14 6 0.000635405 -0.000037014 -0.000566765 15 6 -0.000329349 -0.000003033 -0.000108734 16 6 -0.002734749 0.001194685 0.000095293 17 6 0.000478760 0.000047331 -0.000235462 18 6 0.000163455 -0.000281982 0.000864768 19 6 0.000520914 0.000322301 -0.000307396 20 6 0.000194986 -0.000095928 -0.000011962 21 6 -0.000123148 0.000102366 -0.000274155 22 6 0.000396759 -0.000199490 0.000042345 23 6 -0.000579172 -0.000003909 0.000144469 24 6 0.000324932 -0.000194756 0.000226307 25 6 -0.000444522 0.000260115 0.000102491 26 6 -0.000000475 -0.000422877 0.000357759 27 6 -0.000110081 -0.000194941 0.000119259 28 6 -0.001269334 0.000469061 0.000905155 29 6 0.000482485 -0.000157100 -0.000322727 30 6 -0.000093086 -0.000001386 0.000109644 31 6 -0.000475687 -0.000003528 0.000246649 32 1 -0.000199335 -0.000059678 -0.000076304 33 1 0.000331390 0.000248767 0.000063020 34 1 -0.000507355 -0.001469508 0.001704323 35 1 -0.000174432 0.000173861 -0.000139499 36 1 -0.000015031 0.000049146 -0.000103067 37 1 0.000020676 -0.000041352 -0.000025700 38 1 0.000007365 -0.000003450 -0.000080421 39 1 -0.000095220 0.000025552 0.000039793 40 1 0.000083825 -0.000143907 0.000026714 41 1 0.000106473 -0.000095215 0.000062177 42 1 -0.000122879 0.000039224 0.000045817 43 1 0.000028704 0.000002463 -0.000050753 44 1 0.000419600 0.000314593 0.000060016 45 1 0.000211980 0.000043456 -0.000163506 46 1 -0.000032486 -0.000001153 0.000009660 47 1 -0.000082810 -0.000095265 -0.000006560 48 1 -0.000036682 0.000038017 0.000088007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515797 RMS 0.000751107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003185464 RMS 0.000636141 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.95D-04 DEPred=-4.08D-04 R= 4.78D-01 Trust test= 4.78D-01 RLast= 2.27D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00217 0.00268 0.00303 0.00479 0.00694 Eigenvalues --- 0.01053 0.01115 0.01253 0.01321 0.01478 Eigenvalues --- 0.01626 0.01651 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 0.04188 0.04386 Eigenvalues --- 0.04660 0.05118 0.05375 0.05550 0.05606 Eigenvalues --- 0.05818 0.06655 0.07263 0.09538 0.12731 Eigenvalues --- 0.15370 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 0.16412 Eigenvalues --- 0.17231 0.17607 0.18944 0.21983 0.22122 Eigenvalues --- 0.22368 0.22855 0.23419 0.23522 0.23650 Eigenvalues --- 0.23814 0.24335 0.24515 0.24719 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26118 0.27419 0.28968 0.29289 Eigenvalues --- 0.30552 0.31114 0.32762 0.34128 0.34542 Eigenvalues --- 0.34657 0.34685 0.34715 0.34822 0.35067 Eigenvalues --- 0.35394 0.35476 0.35533 0.35552 0.35581 Eigenvalues --- 0.35625 0.35648 0.35845 0.35909 0.36060 Eigenvalues --- 0.36218 0.38263 0.40303 0.42156 0.42795 Eigenvalues --- 0.43308 0.43523 0.44369 0.46063 0.46151 Eigenvalues --- 0.46973 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48598 0.50016 0.51671 Eigenvalues --- 0.52305 0.53266 0.54130 0.56044 0.59422 Eigenvalues --- 0.62509 0.64934 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.33001459D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92507 0.07493 Iteration 1 RMS(Cart)= 0.07769773 RMS(Int)= 0.00101331 Iteration 2 RMS(Cart)= 0.00185943 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28286 -0.00098 0.00014 -0.00315 -0.00301 3.27985 R2 3.24755 0.00013 0.00019 -0.00165 -0.00147 3.24608 R3 2.56516 -0.00023 0.00022 -0.00230 -0.00208 2.56309 R4 2.54100 0.00103 -0.00047 0.00555 0.00508 2.54607 R5 2.65628 0.00085 -0.00042 0.00517 0.00475 2.66103 R6 1.84268 0.00223 -0.00020 0.00452 0.00433 1.84701 R7 2.55724 -0.00106 -0.00021 0.00071 0.00051 2.55775 R8 2.54018 0.00013 0.00042 -0.00375 -0.00333 2.53685 R9 2.73606 0.00080 -0.00048 0.00582 0.00534 2.74140 R10 2.48928 0.00004 -0.00004 0.00038 0.00034 2.48963 R11 2.56748 -0.00008 -0.00005 0.00031 0.00027 2.56775 R12 2.49260 -0.00061 -0.00057 0.00474 0.00417 2.49676 R13 2.45577 0.00131 -0.00010 0.00227 0.00217 2.45794 R14 2.61118 0.00027 -0.00009 0.00118 0.00109 2.61227 R15 2.18708 0.00008 -0.00009 0.00092 0.00083 2.18790 R16 2.04313 -0.00021 -0.00009 0.00046 0.00037 2.04349 R17 2.04175 -0.00015 0.00003 -0.00053 -0.00050 2.04125 R18 2.93319 0.00048 0.00004 0.00071 0.00075 2.93394 R19 2.05911 -0.00014 0.00014 -0.00155 -0.00142 2.05769 R20 2.05843 -0.00020 0.00007 -0.00101 -0.00094 2.05749 R21 2.95205 0.00225 0.00025 0.00308 0.00332 2.95537 R22 2.88483 -0.00120 -0.00017 -0.00098 -0.00115 2.88368 R23 2.90064 0.00007 0.00000 0.00014 0.00014 2.90079 R24 2.84629 0.00201 0.00005 0.00356 0.00361 2.84990 R25 2.06302 0.00027 0.00012 -0.00060 -0.00048 2.06254 R26 2.06203 -0.00002 -0.00004 0.00037 0.00032 2.06236 R27 2.06306 0.00012 0.00008 -0.00052 -0.00044 2.06261 R28 2.06241 -0.00007 -0.00001 -0.00004 -0.00005 2.06236 R29 2.57699 -0.00058 -0.00002 -0.00062 -0.00064 2.57634 R30 2.03969 -0.00009 -0.00004 0.00026 0.00022 2.03991 R31 2.78447 0.00021 0.00003 0.00011 0.00014 2.78461 R32 2.70950 0.00012 0.00017 -0.00139 -0.00122 2.70828 R33 2.64417 -0.00013 -0.00017 0.00136 0.00120 2.64537 R34 2.64302 -0.00017 -0.00020 0.00162 0.00142 2.64444 R35 2.61403 0.00025 0.00003 0.00002 0.00006 2.61408 R36 2.04837 -0.00004 0.00006 -0.00060 -0.00055 2.04783 R37 2.64298 -0.00033 -0.00016 0.00108 0.00091 2.64389 R38 2.04800 -0.00008 0.00001 -0.00026 -0.00025 2.04775 R39 2.64100 -0.00017 -0.00013 0.00099 0.00086 2.64186 R40 2.61564 0.00029 0.00005 -0.00012 -0.00007 2.61558 R41 2.04832 -0.00011 -0.00001 -0.00011 -0.00012 2.04820 R42 2.04621 -0.00002 0.00001 -0.00013 -0.00012 2.04609 R43 2.63214 -0.00040 -0.00010 0.00033 0.00023 2.63237 R44 2.63149 -0.00009 -0.00001 -0.00005 -0.00006 2.63144 R45 2.61533 -0.00026 0.00004 -0.00070 -0.00067 2.61466 R46 2.04313 0.00016 0.00003 0.00001 0.00004 2.04317 R47 2.61413 -0.00010 0.00003 -0.00041 -0.00038 2.61375 R48 2.62428 0.00024 0.00004 -0.00001 0.00003 2.62431 R49 2.04698 -0.00005 -0.00001 0.00002 0.00001 2.04700 R50 2.61187 0.00007 -0.00004 0.00045 0.00041 2.61229 R51 2.04718 -0.00000 0.00002 -0.00020 -0.00018 2.04700 A1 1.56138 0.00079 -0.00006 0.00248 0.00241 1.56379 A2 1.86316 0.00026 0.00081 -0.00659 -0.00578 1.85739 A3 1.90684 0.00093 0.00019 0.00050 0.00069 1.90753 A4 2.10916 -0.00031 -0.00054 0.00433 0.00379 2.11295 A5 2.26640 -0.00062 0.00034 -0.00463 -0.00430 2.26210 A6 1.79634 -0.00174 -0.00061 0.00097 0.00036 1.79670 A7 1.79221 -0.00154 -0.00039 -0.00050 -0.00088 1.79132 A8 1.95892 0.00110 0.00025 0.00087 0.00112 1.96004 A9 2.00099 0.00198 0.00069 -0.00097 -0.00028 2.00071 A10 2.12785 -0.00105 -0.00034 0.00015 -0.00019 2.12767 A11 2.15433 -0.00093 -0.00036 0.00080 0.00045 2.15477 A12 1.92840 0.00037 0.00011 0.00000 0.00011 1.92851 A13 2.14398 0.00020 0.00012 -0.00012 -0.00000 2.14398 A14 2.21077 -0.00058 -0.00023 0.00008 -0.00016 2.21061 A15 1.96356 0.00110 0.00029 0.00045 0.00074 1.96430 A16 1.90299 -0.00061 0.00030 -0.00401 -0.00371 1.89927 A17 1.85697 -0.00047 -0.00053 0.00167 0.00113 1.85810 A18 1.92440 0.00020 -0.00016 0.00463 0.00447 1.92888 A19 1.91819 -0.00046 -0.00013 -0.00131 -0.00143 1.91675 A20 1.89552 0.00020 0.00023 -0.00167 -0.00144 1.89407 A21 1.91761 -0.00075 0.00027 -0.00220 -0.00194 1.91567 A22 1.91534 0.00236 0.00063 0.00816 0.00879 1.92414 A23 1.87321 -0.00109 -0.00066 -0.00167 -0.00232 1.87089 A24 1.91149 -0.00032 0.00027 -0.00135 -0.00107 1.91041 A25 1.91208 0.00145 -0.00003 0.00183 0.00178 1.91387 A26 1.93381 -0.00167 -0.00049 -0.00477 -0.00526 1.92855 A27 1.94508 -0.00075 -0.00008 0.00277 0.00264 1.94772 A28 1.92313 0.00319 0.00084 0.01053 0.01134 1.93447 A29 1.88794 -0.00098 -0.00038 -0.00482 -0.00518 1.88276 A30 1.91000 -0.00113 -0.00007 0.00187 0.00173 1.91174 A31 1.90424 0.00062 -0.00003 -0.00448 -0.00451 1.89973 A32 1.89251 -0.00098 -0.00029 -0.00636 -0.00664 1.88587 A33 1.92248 0.00002 -0.00026 0.00255 0.00228 1.92477 A34 1.92639 0.00007 0.00029 -0.00240 -0.00212 1.92428 A35 1.93356 -0.00010 -0.00007 0.00027 0.00019 1.93375 A36 1.89694 -0.00003 0.00011 -0.00112 -0.00101 1.89593 A37 1.89542 0.00005 -0.00016 0.00173 0.00156 1.89698 A38 1.88814 0.00000 0.00010 -0.00105 -0.00095 1.88719 A39 1.98430 -0.00131 -0.00011 -0.00213 -0.00226 1.98204 A40 2.13788 -0.00096 -0.00035 0.00056 0.00018 2.13806 A41 2.16090 0.00226 0.00044 0.00140 0.00181 2.16271 A42 1.92765 0.00019 0.00008 -0.00058 -0.00051 1.92714 A43 2.11127 -0.00017 0.00013 -0.00158 -0.00145 2.10981 A44 2.24406 -0.00002 -0.00021 0.00215 0.00195 2.24601 A45 1.99245 -0.00077 -0.00016 -0.00060 -0.00077 1.99168 A46 2.08490 0.00059 0.00005 0.00108 0.00113 2.08603 A47 2.20577 0.00018 0.00010 -0.00046 -0.00035 2.20541 A48 2.11309 -0.00018 0.00012 -0.00159 -0.00147 2.11162 A49 2.09299 0.00035 0.00003 0.00056 0.00059 2.09358 A50 2.07710 -0.00017 -0.00016 0.00104 0.00088 2.07798 A51 2.10728 0.00009 0.00009 -0.00064 -0.00054 2.10673 A52 2.09809 -0.00005 -0.00018 0.00155 0.00137 2.09946 A53 2.07768 -0.00004 0.00009 -0.00089 -0.00080 2.07688 A54 2.08955 0.00004 0.00017 -0.00155 -0.00137 2.08818 A55 2.09959 -0.00002 0.00019 -0.00186 -0.00166 2.09793 A56 2.09401 -0.00002 -0.00037 0.00341 0.00304 2.09705 A57 2.09283 0.00014 0.00013 -0.00084 -0.00071 2.09211 A58 2.09479 -0.00010 0.00024 -0.00248 -0.00224 2.09255 A59 2.09557 -0.00004 -0.00037 0.00332 0.00295 2.09852 A60 2.08972 0.00001 0.00028 -0.00262 -0.00234 2.08739 A61 2.09383 -0.00001 -0.00036 0.00334 0.00298 2.09681 A62 2.09963 0.00000 0.00008 -0.00072 -0.00065 2.09899 A63 2.10710 0.00008 -0.00002 0.00046 0.00044 2.10754 A64 2.08305 0.00010 -0.00020 0.00228 0.00209 2.08514 A65 2.09301 -0.00018 0.00022 -0.00276 -0.00254 2.09048 A66 2.10719 -0.00039 -0.00027 0.00161 0.00132 2.10851 A67 2.13453 0.00004 0.00010 -0.00074 -0.00066 2.13387 A68 2.04132 0.00036 0.00017 -0.00069 -0.00054 2.04079 A69 2.09258 -0.00019 -0.00002 -0.00051 -0.00052 2.09205 A70 2.08976 0.00009 -0.00017 0.00192 0.00175 2.09151 A71 2.10085 0.00010 0.00019 -0.00141 -0.00123 2.09962 A72 2.06945 -0.00021 0.00018 -0.00219 -0.00202 2.06743 A73 2.07476 -0.00001 -0.00004 0.00036 0.00032 2.07509 A74 2.13897 0.00022 -0.00014 0.00183 0.00169 2.14067 A75 2.06249 -0.00012 0.00012 -0.00141 -0.00129 2.06120 A76 2.09766 0.00019 -0.00026 0.00304 0.00278 2.10045 A77 2.12303 -0.00007 0.00013 -0.00163 -0.00150 2.12154 A78 2.07892 -0.00005 -0.00002 0.00018 0.00016 2.07908 A79 2.12327 -0.00004 0.00015 -0.00164 -0.00149 2.12178 A80 2.08099 0.00008 -0.00013 0.00147 0.00133 2.08233 A81 2.07805 -0.00005 0.00013 -0.00137 -0.00125 2.07680 A82 2.05303 0.00028 -0.00001 0.00080 0.00078 2.05381 A83 2.15209 -0.00022 -0.00012 0.00061 0.00048 2.15257 A84 3.14673 -0.00049 -0.00053 -0.01340 -0.01394 3.13279 A85 3.13611 0.00040 0.00063 0.00939 0.01002 3.14613 D1 -0.00403 0.00021 0.00021 0.00775 0.00795 0.00392 D2 3.12246 -0.00017 -0.00058 -0.00473 -0.00530 3.11716 D3 0.00911 -0.00014 -0.00013 -0.00533 -0.00546 0.00365 D4 -3.11240 -0.00006 0.00016 -0.00497 -0.00482 -3.11721 D5 1.22647 0.00032 -0.00400 0.05400 0.05000 1.27647 D6 -0.87623 -0.00030 -0.00492 0.05190 0.04699 -0.82924 D7 -2.97891 0.00101 -0.00428 0.05399 0.04971 -2.92920 D8 0.00345 -0.00006 0.00002 -0.00246 -0.00245 0.00100 D9 3.10660 0.00003 -0.00002 0.00219 0.00219 3.10878 D10 -0.00318 -0.00003 -0.00017 0.00166 0.00149 -0.00169 D11 -3.13666 0.00011 -0.00038 0.00697 0.00659 -3.13007 D12 -3.10178 -0.00015 -0.00011 -0.00381 -0.00391 -3.10569 D13 0.04793 -0.00001 -0.00031 0.00149 0.00118 0.04911 D14 -1.58115 0.00033 -0.00059 0.01345 0.01285 -1.56830 D15 2.56149 -0.00023 -0.00080 0.01009 0.00930 2.57078 D16 0.52022 0.00009 -0.00093 0.01319 0.01226 0.53248 D17 1.51315 0.00049 -0.00064 0.01936 0.01871 1.53186 D18 -0.62739 -0.00007 -0.00085 0.01600 0.01516 -0.61223 D19 -2.66866 0.00025 -0.00098 0.01910 0.01812 -2.65054 D20 -0.00272 0.00013 0.00014 0.00255 0.00270 -0.00002 D21 3.13312 0.00001 0.00003 0.00012 0.00015 3.13327 D22 0.00089 -0.00015 -0.00024 -0.00160 -0.00185 -0.00096 D23 -3.13484 -0.00002 -0.00012 0.00087 0.00075 -3.13410 D24 0.00141 0.00010 0.00024 -0.00010 0.00015 0.00156 D25 3.13451 -0.00004 0.00045 -0.00565 -0.00519 3.12931 D26 -0.00223 -0.00022 -0.00023 -0.00790 -0.00813 -0.01035 D27 -3.12849 0.00020 0.00059 0.00478 0.00536 -3.12313 D28 0.00962 0.00010 0.00013 0.00369 0.00382 0.01344 D29 3.13890 0.00010 -0.00007 0.00541 0.00534 -3.13894 D30 0.93478 -0.00125 -0.00471 0.00961 0.00490 0.93968 D31 3.03981 0.00100 -0.00359 0.01745 0.01387 3.05368 D32 -1.11901 -0.00035 -0.00404 0.01185 0.00781 -1.11120 D33 3.06323 -0.00113 -0.00424 0.00809 0.00386 3.06709 D34 -1.11493 0.00111 -0.00312 0.01594 0.01282 -1.10211 D35 1.00944 -0.00023 -0.00357 0.01033 0.00676 1.01620 D36 -1.13094 -0.00105 -0.00414 0.00810 0.00397 -1.12697 D37 0.97410 0.00120 -0.00301 0.01595 0.01293 0.98703 D38 3.09846 -0.00015 -0.00347 0.01035 0.00687 3.10533 D39 -1.05934 0.00052 0.00203 0.04459 0.04661 -1.01273 D40 1.06453 0.00078 0.00247 0.05608 0.05857 1.12310 D41 3.13057 0.00083 0.00236 0.05153 0.05390 -3.09872 D42 3.11743 0.00017 0.00113 0.04304 0.04416 -3.12159 D43 -1.04188 0.00043 0.00156 0.05453 0.05611 -0.98577 D44 1.02416 0.00048 0.00146 0.04999 0.05144 1.07561 D45 1.00618 -0.00036 0.00131 0.04471 0.04600 1.05217 D46 3.13005 -0.00010 0.00174 0.05620 0.05795 -3.09518 D47 -1.08709 -0.00005 0.00164 0.05165 0.05328 -1.03381 D48 -0.00014 0.00032 -0.00179 -0.03470 -0.03649 -0.03662 D49 -3.12265 0.00007 -0.00163 -0.04632 -0.04795 3.11259 D50 2.08121 -0.00040 -0.00187 -0.03729 -0.03916 2.04205 D51 -1.04130 -0.00065 -0.00171 -0.04891 -0.05062 -1.09192 D52 -2.09107 -0.00092 -0.00186 -0.04084 -0.04271 -2.13377 D53 1.06960 -0.00117 -0.00171 -0.05246 -0.05417 1.01544 D54 0.99643 0.00134 -0.00017 0.01309 0.01291 1.00934 D55 3.09121 0.00135 -0.00002 0.01179 0.01177 3.10298 D56 -1.10105 0.00133 0.00025 0.00910 0.00934 -1.09171 D57 -1.13504 -0.00142 -0.00113 -0.00332 -0.00444 -1.13948 D58 0.95974 -0.00140 -0.00098 -0.00461 -0.00558 0.95415 D59 3.05067 -0.00142 -0.00071 -0.00731 -0.00801 3.04265 D60 3.08005 0.00006 -0.00071 0.00593 0.00522 3.08526 D61 -1.10836 0.00007 -0.00056 0.00464 0.00408 -1.10429 D62 0.98257 0.00005 -0.00029 0.00194 0.00165 0.98422 D63 2.40355 -0.00001 -0.00199 0.01150 0.00950 2.41304 D64 -0.75469 -0.00047 -0.00288 -0.00228 -0.00518 -0.75987 D65 -1.73507 0.00040 -0.00158 0.02313 0.02157 -1.71350 D66 1.38988 -0.00006 -0.00247 0.00935 0.00689 1.39677 D67 0.34031 -0.00007 -0.00183 0.01507 0.01325 0.35356 D68 -2.81792 -0.00053 -0.00272 0.00129 -0.00143 -2.81935 D69 -0.01245 0.00007 0.00003 0.00220 0.00223 -0.01022 D70 -3.14072 0.00006 0.00025 0.00033 0.00057 -3.14015 D71 3.10712 -0.00002 -0.00028 0.00176 0.00147 3.10859 D72 -0.02115 -0.00003 -0.00007 -0.00012 -0.00019 -0.02134 D73 2.84250 -0.00003 0.00003 -0.00222 -0.00219 2.84031 D74 -0.30142 -0.00004 -0.00011 -0.00098 -0.00109 -0.30251 D75 -0.31304 -0.00004 -0.00020 -0.00027 -0.00047 -0.31351 D76 2.82622 -0.00004 -0.00034 0.00097 0.00063 2.82685 D77 3.12768 0.00003 -0.00020 0.00279 0.00258 3.13026 D78 -0.03157 0.00002 -0.00043 0.00464 0.00421 -0.02736 D79 -0.01160 0.00003 -0.00006 0.00156 0.00149 -0.01011 D80 3.11234 0.00002 -0.00029 0.00341 0.00312 3.11545 D81 -3.13100 -0.00003 0.00023 -0.00289 -0.00266 -3.13367 D82 0.00313 -0.00005 0.00035 -0.00471 -0.00436 -0.00123 D83 0.00830 -0.00003 0.00009 -0.00168 -0.00159 0.00672 D84 -3.14075 -0.00006 0.00021 -0.00350 -0.00329 3.13915 D85 0.00688 -0.00001 -0.00003 0.00010 0.00006 0.00695 D86 3.13956 -0.00002 -0.00009 0.00035 0.00026 3.13981 D87 -3.11726 0.00000 0.00020 -0.00176 -0.00156 -3.11882 D88 0.01542 -0.00001 0.00014 -0.00151 -0.00137 0.01405 D89 3.13994 -0.00004 0.00011 -0.00215 -0.00204 3.13790 D90 0.00125 -0.00002 0.00011 -0.00166 -0.00156 -0.00031 D91 0.00724 -0.00003 0.00017 -0.00238 -0.00221 0.00503 D92 -3.13146 -0.00001 0.00016 -0.00189 -0.00173 -3.13318 D93 3.14000 0.00004 -0.00009 0.00204 0.00195 -3.14123 D94 0.00197 0.00004 -0.00020 0.00294 0.00273 0.00470 D95 -0.00450 0.00003 -0.00008 0.00155 0.00147 -0.00303 D96 3.14066 0.00002 -0.00020 0.00245 0.00225 -3.14027 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00023 D98 -3.13444 0.00002 -0.00014 0.00194 0.00180 -3.13264 D99 3.13767 0.00001 0.00010 -0.00076 -0.00066 3.13701 D100 0.00358 0.00003 -0.00002 0.00104 0.00103 0.00460 D101 -3.12510 -0.00003 0.00014 -0.00369 -0.00356 -3.12866 D102 0.01599 -0.00012 -0.00033 -0.00207 -0.00241 0.01359 D103 -0.00160 0.00020 -0.00002 0.00732 0.00731 0.00570 D104 3.13949 0.00011 -0.00048 0.00894 0.00846 -3.13523 D105 -0.01203 -0.00025 -0.00028 -0.00219 -0.00247 -0.01450 D106 3.12365 0.00007 -0.00014 0.00512 0.00497 3.12862 D107 -3.13522 -0.00048 -0.00013 -0.01341 -0.01353 3.13443 D108 0.00046 -0.00016 0.00001 -0.00610 -0.00609 -0.00563 D109 -3.14126 -0.00008 0.00010 -0.00364 -0.00354 3.13838 D110 0.00163 -0.00011 0.00001 -0.00376 -0.00375 -0.00212 D111 0.00083 0.00001 0.00057 -0.00528 -0.00470 -0.00387 D112 -3.13946 -0.00002 0.00049 -0.00539 -0.00491 3.13881 D113 -3.14069 -0.00007 -0.00010 -0.00165 -0.00175 3.14074 D114 0.00002 0.00003 -0.00014 0.00188 0.00175 0.00176 D115 -0.00040 -0.00004 -0.00001 -0.00154 -0.00155 -0.00195 D116 3.14031 0.00005 -0.00005 0.00200 0.00195 -3.14092 D117 -0.00076 0.00009 0.00001 0.00291 0.00292 0.00215 D118 3.14120 0.00015 0.00006 0.00437 0.00443 -3.13756 D119 -3.14146 -0.00001 0.00005 -0.00068 -0.00063 3.14110 D120 0.00050 0.00006 0.00010 0.00078 0.00088 0.00138 D121 3.13650 0.00032 0.00013 0.00818 0.00831 -3.13838 D122 0.00073 0.00001 -0.00001 0.00097 0.00096 0.00170 D123 -0.00545 0.00026 0.00008 0.00675 0.00683 0.00138 D124 -3.14122 -0.00005 -0.00006 -0.00045 -0.00052 3.14145 Item Value Threshold Converged? Maximum Force 0.003185 0.000002 NO RMS Force 0.000636 0.000001 NO Maximum Displacement 0.341010 0.000006 NO RMS Displacement 0.077462 0.000004 NO Predicted change in Energy=-3.324575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984832 7.864544 6.620031 2 9 0 -2.023549 10.774886 2.879375 3 9 0 2.320161 9.538503 -0.110756 4 8 0 1.105512 8.357677 4.387552 5 7 0 1.180136 11.119400 5.098123 6 7 0 2.220928 10.812575 5.907184 7 7 0 2.756943 12.540413 4.564981 8 7 0 -0.485668 7.370618 6.481339 9 7 0 3.734790 4.376318 12.084518 10 6 0 3.139004 11.688113 5.551860 11 6 0 1.521544 12.149140 4.307410 12 6 0 -0.049951 10.351376 5.137036 13 6 0 -0.033773 9.151146 4.152316 14 6 0 -1.333314 8.302451 4.343989 15 6 0 -1.354795 7.083560 3.411164 16 6 0 -1.469159 7.845036 5.774615 17 6 0 -2.210208 7.195520 7.999534 18 6 0 -0.883040 7.003705 7.753494 19 6 0 2.960904 4.823454 11.348552 20 6 0 0.108066 6.448206 8.691833 21 6 0 -0.149439 6.399807 10.066961 22 6 0 0.779602 5.864878 10.941197 23 6 0 1.993030 5.374534 10.446623 24 6 0 2.266258 5.423963 9.076464 25 6 0 1.327319 5.957851 8.210959 26 6 0 0.062405 9.664738 2.718585 27 6 0 1.164969 9.359497 1.923852 28 6 0 1.239268 9.848221 0.631555 29 6 0 0.251171 10.640260 0.075315 30 6 0 -0.856118 10.948441 0.854734 31 6 0 -0.927455 10.459034 2.145593 32 1 0 4.111910 11.719110 6.022876 33 1 0 0.846783 12.579458 3.581930 34 1 0 0.941254 7.879475 5.224001 35 1 0 -2.187539 8.940371 4.110295 36 1 0 -2.770702 6.966802 8.893290 37 1 0 -1.076777 6.796035 10.463667 38 1 0 0.572477 5.833014 12.004363 39 1 0 3.206298 5.042527 8.694905 40 1 0 1.532480 5.989942 7.148312 41 1 0 1.958639 8.741091 2.319648 42 1 0 0.347452 11.002291 -0.941068 43 1 0 -1.664537 11.561002 0.474457 44 1 0 -0.885163 11.014410 4.916871 45 1 0 -0.155550 9.989508 6.158473 46 1 0 -0.477981 6.457765 3.586176 47 1 0 -2.250716 6.486417 3.590309 48 1 0 -1.358397 7.395929 2.365473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835975 0.000000 3 F 8.732044 5.416396 0.000000 4 O 4.685943 4.231846 4.806714 0.000000 5 N 5.500659 3.912178 5.561593 2.852647 0.000000 6 N 6.024863 5.213889 6.152131 3.095151 1.353503 7 N 7.684723 5.367631 5.573576 4.500443 2.188570 8 N 2.551278 5.189244 7.485193 2.808929 4.329151 9 N 9.337112 12.602968 13.318185 9.055805 10.040175 10 C 7.298085 5.884566 6.112000 4.072162 2.089612 11 C 6.634260 4.061471 5.193593 3.815062 1.342443 12 C 4.122758 3.028446 5.815283 2.423150 1.450686 13 C 4.056318 2.866377 4.885164 1.408155 2.498429 14 C 2.845987 2.955411 5.892406 2.439840 3.849851 15 C 3.682904 3.788920 5.651192 2.937656 5.055661 16 C 1.735620 4.156174 7.201692 2.969120 4.265895 17 C 1.717750 6.250018 9.580742 5.038950 5.942175 18 C 2.538368 6.267344 8.861835 4.137287 5.314756 19 C 8.182843 11.488745 12.407981 8.024259 9.048642 20 C 3.983014 7.553053 9.587954 4.813295 5.990337 21 C 4.697471 8.620614 10.933264 6.137087 6.980807 22 C 6.069770 9.846766 11.747957 7.019296 7.868414 23 C 6.754411 10.127188 11.353585 6.811693 7.891180 24 C 6.290027 9.243307 10.066646 5.651539 7.031703 25 C 4.976060 7.928299 9.113602 4.519602 6.029344 26 C 5.267602 2.368436 3.621956 2.362611 3.004591 27 C 6.442812 3.617043 2.346517 2.660262 3.629529 28 C 7.592091 4.069076 1.347323 4.043158 4.644311 29 C 7.810865 3.613202 2.351427 4.953329 5.130415 30 C 6.876081 2.343542 3.606777 4.800089 4.709767 31 C 5.566397 1.356326 4.060234 3.684432 3.687201 32 H 8.098026 6.958234 6.751804 4.797077 3.132111 33 H 6.792772 3.462495 5.005414 4.305740 2.131135 34 H 4.166927 4.761379 5.754423 0.977396 3.251157 35 H 2.844619 2.215288 6.204385 3.355680 4.131005 36 H 2.453467 7.157298 10.658488 6.104199 6.874335 37 H 4.422208 8.616792 11.440224 6.642310 7.250807 38 H 6.765545 10.697049 12.789104 8.042006 8.718445 39 H 7.113296 9.696991 9.926667 5.827247 7.346466 40 H 4.919281 7.332452 8.118300 3.662003 5.535229 41 H 6.610562 4.506378 2.583298 2.269594 3.739297 42 H 8.838541 4.502127 2.593005 5.996902 6.097451 43 H 7.292123 2.555484 4.506749 5.766001 5.446601 44 H 4.151027 2.346206 6.142429 3.361725 2.075894 45 H 3.568381 3.854702 6.755427 2.718329 2.045741 46 H 4.179426 4.639599 5.566674 2.599870 5.173604 47 H 3.408428 4.352930 6.626162 3.924472 5.958925 48 H 4.578881 3.481935 4.924847 3.329356 5.270271 6 7 8 9 10 6 N 0.000000 7 N 2.252609 0.000000 8 N 4.416150 6.396384 0.000000 9 N 9.048571 11.142355 7.627170 0.000000 10 C 1.317454 1.358793 5.713400 9.823081 0.000000 11 C 2.198823 1.321230 5.620422 11.215999 2.092219 12 C 2.441869 3.605244 3.298775 9.914287 3.482583 13 C 3.305085 4.409707 2.966284 9.996044 4.296678 14 C 4.623520 5.894011 2.480943 10.050671 5.737882 15 C 5.737723 6.929280 3.203710 10.414418 6.780761 16 C 4.737151 6.431929 1.300686 8.884141 6.004500 17 C 6.090647 8.064529 2.304259 7.744546 7.401930 18 C 5.248901 7.353314 1.382356 6.854581 6.554975 19 C 8.125615 10.276668 6.485111 1.157789 8.986484 20 C 5.591616 7.820642 2.467721 5.381092 6.819284 21 C 6.511137 8.742190 3.729907 4.822062 7.691955 22 C 7.204055 9.440804 4.874269 3.500876 8.277789 23 C 7.087364 9.301994 5.084464 2.590920 8.070516 24 C 6.251682 8.440267 4.254085 3.507497 7.240448 25 C 5.447408 7.659445 2.876529 4.827176 6.571827 26 C 4.017949 4.351921 4.440911 11.365496 4.646176 27 C 4.369601 4.430368 5.239363 11.604964 4.741488 28 C 5.452146 5.002307 6.582848 12.935985 5.586019 29 C 6.157949 5.481475 7.229843 13.985475 6.279341 30 C 5.917257 5.417980 6.678078 13.797727 6.210564 31 C 4.918015 4.874460 5.341552 12.550625 5.445124 32 H 2.100239 2.153122 6.344864 9.529025 1.081371 33 H 3.227531 2.148633 6.108519 12.162487 3.151095 34 H 3.272213 5.045332 1.968741 8.194062 4.409458 35 H 5.115520 6.133102 3.313961 10.931276 6.164435 36 H 6.973032 8.964054 3.346932 7.695191 8.269254 37 H 6.911511 9.082389 4.066754 5.624354 8.113635 38 H 8.042948 10.252098 5.829897 3.482615 9.083173 39 H 6.483502 8.571843 4.893925 3.494655 7.351672 40 H 5.027141 7.147138 2.534570 5.640929 6.131780 41 H 4.150934 4.484825 5.017221 10.842446 4.530496 42 H 7.102427 6.203873 8.305135 15.001449 7.100791 43 H 6.720975 6.102549 7.418333 14.682163 6.990721 44 H 3.266383 3.964524 3.985521 10.806637 4.129287 45 H 2.527496 4.186759 2.659286 9.042160 3.755972 46 H 5.624550 6.958549 3.035676 9.710905 6.656053 47 H 6.639214 7.916912 3.500752 10.603320 7.743023 48 H 6.085125 6.945471 4.207451 11.380616 6.985880 11 12 13 14 15 11 C 0.000000 12 C 2.527812 0.000000 13 C 3.380981 1.552574 0.000000 14 C 4.790467 2.544413 1.563914 0.000000 15 C 5.893784 3.919167 2.563068 1.535030 0.000000 16 C 5.442638 2.949982 2.529449 1.508103 2.485724 17 C 7.217763 4.777032 4.833470 3.918833 4.668769 18 C 6.643268 4.329756 4.277995 3.676168 4.368610 19 C 10.262315 8.843421 8.915314 8.922311 9.313188 20 C 7.329511 5.281693 5.285189 4.941614 5.516258 21 C 8.307794 6.318936 6.524283 6.146057 6.798532 22 C 9.167854 7.382757 7.586175 7.343659 7.920999 23 C 9.154644 7.558732 7.615053 7.541843 7.976615 24 C 8.278072 6.720365 6.590089 6.605976 6.925453 25 C 7.321713 5.536148 5.340627 5.246863 5.612396 26 C 3.290244 2.516545 1.525978 2.538857 3.024996 27 C 3.686543 3.575528 2.538984 3.635357 3.706912 28 C 4.345782 4.713237 3.808189 4.773860 4.700929 29 C 4.669175 5.078892 4.349780 5.118351 5.133919 30 C 4.360725 4.398238 3.844550 4.404983 4.660614 31 C 3.677976 3.119348 2.556594 3.106206 3.630167 32 H 3.136519 4.469508 5.223038 6.643997 7.628515 33 H 1.080183 2.861265 3.585253 4.860694 5.922921 34 H 4.405328 2.664647 1.927780 2.475276 3.031782 35 H 4.908396 2.759423 2.164463 1.091447 2.151742 36 H 8.143114 5.741713 5.893978 4.954411 5.663226 37 H 8.561922 6.485971 6.816712 6.307580 7.063834 38 H 10.001863 8.243980 8.545888 8.271124 8.895017 39 H 8.520121 7.172550 6.929209 7.082772 7.272366 40 H 6.782814 5.056820 4.628429 4.628682 4.847539 41 H 3.969515 3.816428 2.737978 3.889385 3.862339 42 H 5.499116 6.125763 5.432737 6.168139 6.098855 43 H 5.018819 5.080327 4.689716 5.069629 5.363550 44 H 2.729705 1.088883 2.186586 2.807803 4.235480 45 H 3.301983 1.088777 2.177693 2.743291 4.174977 46 H 6.075363 4.212907 2.787856 2.169963 1.091353 47 H 6.841829 4.708890 3.511619 2.169710 1.091488 48 H 5.887121 4.257729 2.833411 2.176450 1.091355 16 17 18 19 20 16 C 0.000000 17 C 2.433370 0.000000 18 C 2.228752 1.363343 0.000000 19 C 7.734610 6.601743 5.696827 0.000000 20 C 3.598463 2.532222 1.473551 4.223347 0.000000 21 C 4.717476 3.025587 2.500998 3.715050 1.399867 22 C 5.972564 4.400335 3.771307 2.451241 2.418857 23 C 6.318052 5.193403 4.263674 1.433159 2.790187 24 C 5.542304 4.933248 3.763497 2.450618 2.419670 25 C 4.161433 3.753747 2.487724 3.714828 1.399380 26 C 3.872509 6.257015 5.772804 10.310948 6.784383 27 C 4.905160 7.279322 6.612777 10.612541 7.442998 28 C 6.148121 8.557033 7.957227 11.961034 8.820872 29 C 6.576840 8.984312 8.571195 12.971652 9.583223 30 C 5.849117 8.183285 7.946984 12.735986 9.088558 31 C 4.505133 6.823826 6.587095 11.470551 7.746760 32 H 6.798413 8.021173 7.083757 8.788499 7.136983 33 H 5.708433 7.605735 7.175183 11.177903 8.015551 34 H 2.472742 4.254773 3.239345 7.136412 3.842993 35 H 2.117969 4.262769 4.327273 9.790191 5.698349 36 H 3.491625 1.079475 2.205395 6.593448 2.932036 37 H 4.820951 2.741569 2.725013 4.580061 2.159684 38 H 6.857571 5.063439 4.643161 2.674674 3.401029 39 H 6.184016 5.870047 4.631971 2.673958 3.402202 40 H 3.786589 4.023147 2.688624 4.587277 2.149748 41 H 4.948687 7.213125 6.373407 9.893104 7.020447 42 H 7.639944 10.048259 9.648741 14.001533 10.657851 43 H 6.475974 8.716764 8.623460 13.602764 9.839109 44 H 3.334922 5.083550 4.912452 9.720427 6.007251 45 H 2.543948 3.926511 3.462419 7.958474 4.362135 46 H 2.774206 4.798189 4.222400 8.645888 5.139190 47 H 2.688471 4.466065 4.412509 9.492985 5.620575 48 H 3.440380 5.701612 5.423151 10.294158 6.562889 21 22 23 24 25 21 C 0.000000 22 C 1.383313 0.000000 23 C 2.405307 1.399088 0.000000 24 C 2.787283 2.425238 1.398010 0.000000 25 C 2.412650 2.786187 2.404500 1.384103 0.000000 26 C 8.043835 9.086509 9.047415 7.953852 6.745901 27 C 8.763427 9.678500 9.444746 8.237786 7.150193 28 C 10.141348 11.061963 10.812843 9.588808 8.519982 29 C 10.861625 11.880694 11.761206 10.596745 9.448373 30 C 10.298281 11.412928 11.453838 10.385852 9.153547 31 C 8.934802 10.068910 10.163093 9.142686 7.882469 32 H 7.925194 8.340635 8.019528 7.236001 6.762674 33 H 9.013111 9.962374 10.017425 9.132684 8.093485 34 H 5.180086 6.063915 5.886998 4.756747 3.572619 35 H 6.788975 8.057531 8.386978 7.540840 6.169692 36 H 2.927457 4.244151 5.257499 5.271135 4.275199 37 H 1.083664 2.131016 3.382997 3.870761 3.399547 38 H 2.143816 1.083623 2.157482 3.407171 3.869792 39 H 3.871139 3.407483 2.156563 1.083862 2.145364 40 H 3.393428 3.868907 3.386693 2.139283 1.082747 41 H 8.363400 9.164814 8.796738 7.533427 6.546184 42 H 11.941795 12.952528 12.808555 11.625425 10.496005 43 H 10.997708 12.164385 12.292040 11.274258 10.009993 44 H 6.954083 8.098248 8.406566 7.647664 6.427665 45 H 5.306813 6.384475 6.656020 5.934983 4.760867 46 H 6.489366 7.485276 7.371907 6.224376 4.989754 47 H 6.809544 7.975255 8.139699 7.185385 5.867889 48 H 7.859182 8.969848 8.979035 7.878081 6.591725 26 27 28 29 30 26 C 0.000000 27 C 1.392989 0.000000 28 C 2.402991 1.383620 0.000000 29 C 2.823854 2.427441 1.383136 0.000000 30 C 2.442441 2.784340 2.377169 1.388725 0.000000 31 C 1.392497 2.374108 2.712949 2.389153 1.382363 32 H 5.615806 5.572632 6.388947 7.172357 7.210057 33 H 3.139459 3.635740 4.039605 4.051122 3.605230 34 H 3.199476 3.623740 5.005530 5.882781 5.633790 35 H 2.742957 4.024364 4.966772 5.011785 4.050149 36 H 7.309743 8.353895 9.624900 10.019116 9.172648 37 H 8.337475 9.193758 10.552266 11.156135 10.470089 38 H 10.058229 10.695973 12.079208 12.865265 12.350009 39 H 8.183233 8.285555 9.590699 10.694144 10.623151 40 H 5.940347 6.227676 7.578945 8.561220 8.360696 41 H 2.146620 1.081200 2.143103 3.399900 3.865388 42 H 3.906835 3.402187 2.144845 1.083223 2.162495 43 H 3.407969 3.866972 3.374964 2.162641 1.083228 44 H 2.748083 3.987472 4.923122 4.987174 4.062776 45 H 3.462053 4.480257 5.701956 6.131371 5.435071 46 H 3.365919 3.725944 4.813930 5.509180 5.269719 47 H 4.026432 4.764302 5.677670 5.989076 5.416450 48 H 2.700159 3.227693 3.970903 4.284999 3.892937 31 32 33 34 35 31 C 0.000000 32 H 6.481999 0.000000 33 H 3.115634 4.166470 0.000000 34 H 4.429762 5.043219 4.979474 0.000000 35 H 2.784637 7.145797 4.767518 3.486429 0.000000 36 H 7.818226 8.842741 8.532213 5.298611 5.206928 37 H 9.090116 8.419012 9.192734 5.718426 6.796860 38 H 10.992962 9.107794 10.794774 7.092060 8.921305 39 H 9.450923 7.248216 9.408249 5.022537 8.081171 40 H 7.145016 6.383059 7.524027 2.760952 5.636765 41 H 3.363207 5.217190 4.190780 3.195734 4.520721 42 H 3.383489 7.948679 4.816046 6.936329 6.016142 43 H 2.133147 8.011073 4.123150 6.549958 4.512267 44 H 2.826696 5.166294 2.689067 3.641146 2.578446 45 H 4.113332 4.606640 3.788283 2.555085 3.069968 46 H 4.276384 7.395023 6.263397 2.591902 3.059513 47 H 4.429437 8.589615 6.835182 3.846847 2.509237 48 H 3.101076 7.873420 5.762947 3.700458 2.473294 36 37 38 39 40 36 H 0.000000 37 H 2.316166 0.000000 38 H 4.705433 2.453812 0.000000 39 H 6.282254 4.954597 4.302836 0.000000 40 H 4.745164 4.295298 4.952522 2.468038 0.000000 41 H 8.290207 8.906291 10.206472 7.475288 5.573726 42 H 11.078026 12.238832 13.941172 11.685195 9.589891 43 H 9.654378 11.083081 13.067242 11.566819 9.262719 44 H 5.979156 6.971252 8.899670 8.165598 6.005798 45 H 4.843035 5.438899 7.209778 6.496779 4.452612 46 H 5.803546 6.911791 8.506448 6.455689 4.116992 47 H 5.350025 6.979760 8.899083 7.610567 5.217130 48 H 6.692619 8.125264 9.953852 8.150867 5.762769 41 42 43 44 45 41 H 0.000000 42 H 4.282665 0.000000 43 H 4.948134 2.522691 0.000000 44 H 4.472220 5.986229 4.543261 0.000000 45 H 4.556854 7.189036 6.087255 1.767579 0.000000 46 H 3.571385 6.467612 6.093745 4.764406 4.381083 47 H 4.941336 6.904852 5.983607 4.911947 4.822534 48 H 3.579705 5.181601 4.584484 4.452750 4.749773 46 47 48 46 H 0.000000 47 H 1.772971 0.000000 48 H 1.773527 1.767390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331048 0.0727375 0.0650243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2908110785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.033450 0.004125 -0.004267 Rot= 1.000000 0.000025 0.000724 -0.000672 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1112 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 4.94D-15 for 1653 1461. Error on total polarization charges = 0.01065 SCF Done: E(RCAM-B3LYP) = -1794.77730205 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 -0.000254579 0.000644597 -0.000318904 2 9 -0.000067229 0.001281957 0.000204310 3 9 -0.000832651 0.000189068 0.000433075 4 8 -0.001258781 -0.001028013 0.001535707 5 7 0.001244218 -0.000558164 0.001359730 6 7 -0.000479616 -0.001865609 0.001278766 7 7 -0.000807913 0.000736704 -0.000880442 8 7 -0.000040562 -0.000261607 -0.001204704 9 7 -0.000329173 0.000432996 -0.000841019 10 6 -0.003144423 0.000261973 -0.001686736 11 6 0.002165030 0.001022118 0.000511817 12 6 0.001703808 0.000234526 -0.000439778 13 6 -0.001040730 0.000032003 0.000177227 14 6 0.000038925 0.000022227 0.000621836 15 6 0.000183424 0.000022532 0.000248344 16 6 0.000005899 -0.000874019 0.000266316 17 6 -0.000103205 -0.000077008 -0.000259150 18 6 0.000831186 -0.000167438 -0.000285923 19 6 0.000452266 -0.000774347 0.001613040 20 6 0.000426551 -0.000093763 0.000044749 21 6 0.000422796 -0.000237406 -0.000835910 22 6 0.000576261 -0.000156167 -0.000709481 23 6 0.000211436 0.000102440 -0.000210542 24 6 -0.000823236 0.000226623 0.000657786 25 6 -0.000813735 0.000242252 0.000196457 26 6 -0.000346926 -0.001212092 -0.000460266 27 6 -0.000013515 0.000087754 0.000413191 28 6 0.000711558 -0.000021610 -0.000350614 29 6 0.000286818 -0.000164116 -0.000153137 30 6 -0.000004258 -0.000074997 0.000183276 31 6 0.000032529 -0.000019721 -0.000094539 32 1 -0.000316303 -0.000068344 -0.000164106 33 1 0.000303168 0.000205910 -0.000344234 34 1 0.000798884 0.001435904 0.000005126 35 1 0.000279052 -0.000200750 0.000206033 36 1 0.000109687 -0.000015541 -0.000124479 37 1 -0.000126196 0.000149487 -0.000103212 38 1 0.000331018 -0.000124048 0.000045128 39 1 -0.000009440 0.000022193 0.000297929 40 1 -0.000185230 0.000179098 -0.000025270 41 1 0.000076826 -0.000026884 0.000128004 42 1 0.000098972 -0.000049927 0.000086356 43 1 -0.000102078 0.000006516 0.000078975 44 1 -0.000532554 0.000532769 -0.000744689 45 1 0.000410526 0.000080448 -0.000087785 46 1 -0.000134049 0.000001049 -0.000237465 47 1 -0.000195953 -0.000183510 -0.000023630 48 1 0.000261504 0.000101938 -0.000007165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144423 RMS 0.000658300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002706297 RMS 0.000609868 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= 1.84D-04 DEPred=-3.32D-04 R=-5.52D-01 Trust test=-5.52D-01 RLast= 2.23D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00216 0.00299 0.00314 0.00586 0.00757 Eigenvalues --- 0.01068 0.01115 0.01232 0.01454 0.01539 Eigenvalues --- 0.01629 0.01686 0.01710 0.01812 0.01826 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 --- 0.02522 0.02552 0.02586 0.04173 0.04425 Eigenvalues --- 0.04826 0.05362 0.05428 0.05526 0.05615 Eigenvalues --- 0.05829 0.06621 0.07264 0.09535 0.12609 Eigenvalues --- 0.14835 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 0.16051 0.16482 Eigenvalues --- 0.17486 0.17740 0.19556 0.21946 0.22112 Eigenvalues --- 0.22301 0.22688 0.23317 0.23513 0.23693 Eigenvalues --- 0.23728 0.24366 0.24625 0.24838 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26075 0.27374 0.27925 0.28967 0.29228 Eigenvalues --- 0.30513 0.31410 0.32879 0.34153 0.34558 Eigenvalues --- 0.34657 0.34710 0.34750 0.34883 0.35131 Eigenvalues --- 0.35407 0.35467 0.35533 0.35552 0.35580 Eigenvalues --- 0.35624 0.35647 0.35846 0.35916 0.36057 Eigenvalues --- 0.36199 0.37856 0.40329 0.42144 0.42807 Eigenvalues --- 0.43241 0.43371 0.43968 0.46061 0.46417 Eigenvalues --- 0.46932 0.47086 0.47184 0.47250 0.47435 Eigenvalues --- 0.48245 0.48473 0.48623 0.50116 0.51550 Eigenvalues --- 0.52118 0.53266 0.54088 0.55740 0.59763 Eigenvalues --- 0.62735 0.64945 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.82984562D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36396 0.34217 0.29387 Iteration 1 RMS(Cart)= 0.10982901 RMS(Int)= 0.00115743 Iteration 2 RMS(Cart)= 0.00340999 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27985 -0.00043 0.00245 -0.00468 -0.00223 3.27762 R2 3.24608 0.00044 0.00167 -0.00203 -0.00036 3.24571 R3 2.56309 0.00046 0.00217 -0.00308 -0.00091 2.56218 R4 2.54607 -0.00095 -0.00507 0.00745 0.00238 2.54845 R5 2.66103 -0.00034 -0.00468 0.00717 0.00249 2.66352 R6 1.84701 -0.00083 -0.00352 0.00552 0.00200 1.84902 R7 2.55775 -0.00162 -0.00114 0.00047 -0.00067 2.55708 R8 2.53685 0.00141 0.00376 -0.00479 -0.00102 2.53583 R9 2.74140 -0.00102 -0.00529 0.00750 0.00221 2.74361 R10 2.48963 -0.00004 -0.00037 0.00053 0.00016 2.48979 R11 2.56775 -0.00019 -0.00035 0.00032 -0.00002 2.56772 R12 2.49676 -0.00271 -0.00489 0.00582 0.00093 2.49770 R13 2.45794 -0.00065 -0.00178 0.00271 0.00093 2.45887 R14 2.61227 -0.00066 -0.00103 0.00120 0.00017 2.61244 R15 2.18790 -0.00092 -0.00090 0.00114 0.00024 2.18814 R16 2.04349 -0.00036 -0.00059 0.00046 -0.00013 2.04337 R17 2.04125 0.00012 0.00043 -0.00061 -0.00018 2.04107 R18 2.93394 -0.00031 -0.00031 0.00038 0.00007 2.93401 R19 2.05769 0.00088 0.00144 -0.00141 0.00003 2.05772 R20 2.05749 -0.00015 0.00088 -0.00156 -0.00069 2.05680 R21 2.95537 -0.00049 -0.00114 0.00253 0.00139 2.95676 R22 2.88368 -0.00045 0.00006 -0.00127 -0.00121 2.88247 R23 2.90079 0.00006 -0.00009 0.00024 0.00015 2.90094 R24 2.84990 -0.00153 -0.00210 0.00264 0.00054 2.85044 R25 2.06254 -0.00038 0.00076 -0.00139 -0.00063 2.06190 R26 2.06236 -0.00015 -0.00038 0.00042 0.00005 2.06240 R27 2.06261 0.00026 0.00059 -0.00060 -0.00000 2.06261 R28 2.06236 0.00004 -0.00001 0.00001 0.00000 2.06236 R29 2.57634 0.00054 0.00034 -0.00036 -0.00003 2.57632 R30 2.03991 -0.00016 -0.00031 0.00029 -0.00002 2.03989 R31 2.78461 0.00018 0.00002 0.00024 0.00026 2.78486 R32 2.70828 0.00070 0.00144 -0.00156 -0.00012 2.70816 R33 2.64537 -0.00071 -0.00141 0.00158 0.00017 2.64554 R34 2.64444 -0.00108 -0.00168 0.00171 0.00003 2.64447 R35 2.61408 0.00042 0.00009 0.00024 0.00033 2.61441 R36 2.04783 0.00013 0.00057 -0.00076 -0.00020 2.04763 R37 2.64389 -0.00096 -0.00123 0.00105 -0.00018 2.64371 R38 2.04775 -0.00002 0.00021 -0.00037 -0.00016 2.04759 R39 2.64186 -0.00059 -0.00106 0.00113 0.00006 2.64192 R40 2.61558 0.00049 0.00025 0.00006 0.00031 2.61588 R41 2.04820 -0.00012 0.00005 -0.00023 -0.00019 2.04801 R42 2.04609 -0.00001 0.00012 -0.00019 -0.00007 2.04602 R43 2.63237 -0.00033 -0.00052 0.00041 -0.00011 2.63226 R44 2.63144 0.00055 0.00000 0.00037 0.00037 2.63181 R45 2.61466 -0.00020 0.00057 -0.00111 -0.00054 2.61412 R46 2.04317 0.00012 0.00009 0.00005 0.00014 2.04331 R47 2.61375 -0.00029 0.00036 -0.00080 -0.00044 2.61331 R48 2.62431 0.00027 0.00014 0.00008 0.00021 2.62452 R49 2.04700 -0.00009 -0.00005 -0.00002 -0.00008 2.04692 R50 2.61229 -0.00010 -0.00040 0.00059 0.00019 2.61248 R51 2.04700 0.00005 0.00020 -0.00025 -0.00006 2.04695 A1 1.56379 -0.00094 -0.00179 0.00202 0.00024 1.56403 A2 1.85739 0.00014 0.00687 -0.00985 -0.00298 1.85441 A3 1.90753 0.00104 0.00032 0.00161 0.00193 1.90946 A4 2.11295 -0.00073 -0.00451 0.00566 0.00114 2.11409 A5 2.26210 -0.00032 0.00406 -0.00701 -0.00295 2.25916 A6 1.79670 -0.00242 -0.00261 -0.00048 -0.00309 1.79361 A7 1.79132 -0.00144 -0.00095 -0.00190 -0.00285 1.78847 A8 1.96004 -0.00019 0.00027 0.00004 0.00032 1.96036 A9 2.00071 0.00250 0.00289 0.00061 0.00350 2.00421 A10 2.12767 -0.00129 -0.00120 -0.00082 -0.00202 2.12565 A11 2.15477 -0.00121 -0.00169 0.00020 -0.00149 2.15329 A12 1.92851 0.00032 0.00034 0.00016 0.00051 1.92902 A13 2.14398 0.00029 0.00049 0.00024 0.00073 2.14471 A14 2.21061 -0.00061 -0.00080 -0.00049 -0.00128 2.20933 A15 1.96430 0.00106 0.00067 0.00121 0.00189 1.96618 A16 1.89927 -0.00032 0.00354 -0.00655 -0.00301 1.89626 A17 1.85810 -0.00050 -0.00282 0.00266 -0.00015 1.85794 A18 1.92888 -0.00057 -0.00349 0.00474 0.00126 1.93013 A19 1.91675 -0.00008 0.00041 -0.00091 -0.00050 1.91625 A20 1.89407 0.00040 0.00182 -0.00141 0.00041 1.89448 A21 1.91567 -0.00030 0.00228 -0.00461 -0.00233 1.91335 A22 1.92414 -0.00090 -0.00314 0.00632 0.00319 1.92733 A23 1.87089 0.00061 -0.00111 -0.00011 -0.00123 1.86966 A24 1.91041 0.00149 0.00176 0.00122 0.00298 1.91340 A25 1.91387 -0.00100 -0.00127 0.00079 -0.00048 1.91339 A26 1.92855 0.00006 0.00141 -0.00369 -0.00228 1.92627 A27 1.94772 0.00034 -0.00198 0.00214 0.00018 1.94790 A28 1.93447 -0.00021 -0.00393 0.00900 0.00508 1.93955 A29 1.88276 -0.00008 0.00179 -0.00376 -0.00199 1.88077 A30 1.91174 -0.00086 -0.00139 -0.00089 -0.00226 1.90948 A31 1.89973 -0.00010 0.00274 -0.00533 -0.00259 1.89714 A32 1.88587 0.00095 0.00308 -0.00159 0.00148 1.88736 A33 1.92477 0.00029 -0.00248 0.00432 0.00184 1.92661 A34 1.92428 0.00014 0.00247 -0.00316 -0.00070 1.92358 A35 1.93375 -0.00024 -0.00041 -0.00014 -0.00055 1.93320 A36 1.89593 -0.00012 0.00107 -0.00161 -0.00054 1.89539 A37 1.89698 -0.00015 -0.00163 0.00180 0.00018 1.89715 A38 1.88719 0.00008 0.00101 -0.00127 -0.00026 1.88693 A39 1.98204 0.00110 0.00102 -0.00107 -0.00006 1.98198 A40 2.13806 0.00145 -0.00148 0.00344 0.00193 2.13999 A41 2.16271 -0.00256 0.00057 -0.00288 -0.00234 2.16037 A42 1.92714 0.00049 0.00063 -0.00008 0.00055 1.92769 A43 2.10981 -0.00020 0.00142 -0.00258 -0.00116 2.10865 A44 2.24601 -0.00029 -0.00207 0.00268 0.00061 2.24662 A45 1.99168 -0.00046 -0.00013 -0.00097 -0.00109 1.99059 A46 2.08603 0.00027 -0.00053 0.00155 0.00103 2.08706 A47 2.20541 0.00019 0.00063 -0.00057 0.00006 2.20548 A48 2.11162 0.00023 0.00141 -0.00194 -0.00053 2.11109 A49 2.09358 0.00022 -0.00024 0.00090 0.00066 2.09424 A50 2.07798 -0.00044 -0.00117 0.00104 -0.00013 2.07785 A51 2.10673 0.00031 0.00071 -0.00060 0.00011 2.10685 A52 2.09946 -0.00033 -0.00158 0.00179 0.00020 2.09967 A53 2.07688 0.00002 0.00084 -0.00116 -0.00031 2.07657 A54 2.08818 0.00033 0.00156 -0.00189 -0.00033 2.08785 A55 2.09793 0.00020 0.00181 -0.00224 -0.00042 2.09750 A56 2.09705 -0.00053 -0.00337 0.00413 0.00075 2.09780 A57 2.09211 0.00017 0.00097 -0.00112 -0.00015 2.09196 A58 2.09255 0.00063 0.00236 -0.00279 -0.00043 2.09212 A59 2.09852 -0.00080 -0.00333 0.00391 0.00058 2.09910 A60 2.08739 0.00057 0.00259 -0.00309 -0.00050 2.08688 A61 2.09681 -0.00056 -0.00330 0.00402 0.00071 2.09752 A62 2.09899 -0.00001 0.00072 -0.00093 -0.00021 2.09878 A63 2.10754 0.00003 -0.00037 0.00064 0.00027 2.10781 A64 2.08514 -0.00027 -0.00210 0.00277 0.00067 2.08581 A65 2.09048 0.00023 0.00248 -0.00342 -0.00095 2.08953 A66 2.10851 -0.00154 -0.00190 0.00053 -0.00135 2.10716 A67 2.13387 0.00133 0.00080 0.00054 0.00136 2.13523 A68 2.04079 0.00020 0.00101 -0.00104 -0.00003 2.04076 A69 2.09205 0.00007 0.00027 -0.00051 -0.00024 2.09182 A70 2.09151 -0.00011 -0.00179 0.00259 0.00081 2.09231 A71 2.09962 0.00004 0.00151 -0.00208 -0.00057 2.09905 A72 2.06743 0.00010 0.00198 -0.00298 -0.00100 2.06643 A73 2.07509 -0.00010 -0.00037 0.00044 0.00008 2.07516 A74 2.14067 0.00001 -0.00161 0.00253 0.00092 2.14159 A75 2.06120 0.00003 0.00131 -0.00204 -0.00073 2.06047 A76 2.10045 -0.00012 -0.00278 0.00415 0.00137 2.10182 A77 2.12154 0.00009 0.00147 -0.00211 -0.00064 2.12089 A78 2.07908 0.00014 -0.00018 0.00052 0.00034 2.07942 A79 2.12178 0.00005 0.00154 -0.00227 -0.00073 2.12105 A80 2.08233 -0.00019 -0.00136 0.00175 0.00039 2.08272 A81 2.07680 0.00091 0.00131 -0.00086 0.00046 2.07725 A82 2.05381 -0.00047 -0.00054 0.00034 -0.00020 2.05362 A83 2.15257 -0.00044 -0.00078 0.00052 -0.00026 2.15231 A84 3.13279 0.00078 0.00677 0.00060 0.00736 3.14015 A85 3.14613 -0.00028 -0.00389 0.00416 0.00027 3.14640 D1 0.00392 -0.00008 -0.00424 0.00814 0.00390 0.00783 D2 3.11716 -0.00040 0.00108 -0.01138 -0.01033 3.10684 D3 0.00365 0.00007 0.00297 -0.00504 -0.00207 0.00159 D4 -3.11721 0.00005 0.00370 -0.00573 -0.00203 -3.11924 D5 1.27647 -0.00014 -0.04750 0.05991 0.01241 1.28887 D6 -0.82924 -0.00122 -0.04917 0.05734 0.00816 -0.82108 D7 -2.92920 -0.00115 -0.04841 0.05825 0.00984 -2.91936 D8 0.00100 0.00007 0.00162 -0.00222 -0.00060 0.00041 D9 3.10878 0.00012 -0.00145 0.00468 0.00322 3.11200 D10 -0.00169 -0.00008 -0.00163 0.00154 -0.00009 -0.00178 D11 -3.13007 -0.00011 -0.00567 0.00811 0.00245 -3.12763 D12 -3.10569 -0.00013 0.00206 -0.00648 -0.00443 -3.11012 D13 0.04911 -0.00016 -0.00199 0.00009 -0.00190 0.04722 D14 -1.56830 -0.00016 -0.01050 0.01656 0.00606 -1.56224 D15 2.57078 0.00008 -0.00904 0.01437 0.00534 2.57612 D16 0.53248 0.00003 -0.01145 0.01790 0.00645 0.53893 D17 1.53186 -0.00007 -0.01443 0.02528 0.01085 1.54271 D18 -0.61223 0.00017 -0.01297 0.02309 0.01013 -0.60211 D19 -2.65054 0.00012 -0.01538 0.02662 0.01124 -2.63931 D20 -0.00002 -0.00004 -0.00116 0.00227 0.00111 0.00109 D21 3.13327 0.00002 0.00001 0.00037 0.00038 3.13365 D22 -0.00096 -0.00001 0.00022 -0.00139 -0.00116 -0.00212 D23 -3.13410 -0.00007 -0.00096 0.00054 -0.00042 -3.13452 D24 0.00156 0.00005 0.00085 -0.00014 0.00070 0.00226 D25 3.12931 0.00009 0.00508 -0.00702 -0.00193 3.12739 D26 -0.01035 0.00006 0.00426 -0.00886 -0.00461 -0.01496 D27 -3.12313 0.00031 -0.00110 0.01086 0.00973 -3.11339 D28 0.01344 -0.00002 -0.00192 0.00491 0.00298 0.01643 D29 -3.13894 -0.00005 -0.00367 0.00628 0.00262 -3.13633 D30 0.93968 0.00015 -0.02158 0.02150 -0.00008 0.93960 D31 3.05368 -0.00021 -0.02288 0.02717 0.00428 3.05796 D32 -1.11120 0.00018 -0.02082 0.02389 0.00306 -1.10814 D33 3.06709 0.00007 -0.01907 0.01733 -0.00173 3.06535 D34 -1.10211 -0.00030 -0.02037 0.02301 0.00263 -1.09947 D35 1.01620 0.00009 -0.01831 0.01972 0.00141 1.01761 D36 -1.12697 0.00016 -0.01875 0.01799 -0.00075 -1.12772 D37 0.98703 -0.00021 -0.02005 0.02367 0.00362 0.99064 D38 3.10533 0.00018 -0.01799 0.02038 0.00239 3.10773 D39 -1.01273 -0.00067 -0.02167 -0.05864 -0.08031 -1.09304 D40 1.12310 -0.00168 -0.02757 -0.05189 -0.07947 1.04363 D41 -3.09872 -0.00070 -0.02501 -0.05097 -0.07598 3.10849 D42 -3.12159 -0.00068 -0.02366 -0.05771 -0.08137 3.08022 D43 -0.98577 -0.00169 -0.02956 -0.05096 -0.08053 -1.06629 D44 1.07561 -0.00071 -0.02700 -0.05003 -0.07704 0.99857 D45 1.05217 -0.00043 -0.02413 -0.05714 -0.08126 0.97092 D46 -3.09518 -0.00145 -0.03003 -0.05039 -0.08042 3.10759 D47 -1.03381 -0.00046 -0.02747 -0.04946 -0.07693 -1.11074 D48 -0.03662 0.00043 0.01619 0.00581 0.02199 -0.01463 D49 3.11259 0.00082 0.02410 0.00006 0.02416 3.13675 D50 2.04205 -0.00013 0.01758 0.00066 0.01823 2.06029 D51 -1.09192 0.00027 0.02549 -0.00509 0.02040 -1.07152 D52 -2.13377 0.00111 0.01985 0.00034 0.02018 -2.11359 D53 1.01544 0.00151 0.02776 -0.00541 0.02235 1.03779 D54 1.00934 -0.00028 -0.00888 0.01657 0.00769 1.01703 D55 3.10298 -0.00016 -0.00756 0.01530 0.00774 3.11072 D56 -1.09171 -0.00012 -0.00496 0.01158 0.00662 -1.08509 D57 -1.13948 0.00036 -0.00159 0.00428 0.00269 -1.13679 D58 0.95415 0.00048 -0.00027 0.00301 0.00274 0.95689 D59 3.04265 0.00052 0.00232 -0.00071 0.00161 3.04427 D60 3.08526 -0.00024 -0.00611 0.00981 0.00369 3.08896 D61 -1.10429 -0.00012 -0.00480 0.00854 0.00374 -1.10054 D62 0.98422 -0.00008 -0.00220 0.00482 0.00262 0.98683 D63 2.41304 -0.00003 -0.01385 0.00719 -0.00665 2.40639 D64 -0.75987 -0.00031 -0.00798 -0.01433 -0.02230 -0.78217 D65 -1.71350 -0.00034 -0.01992 0.01539 -0.00454 -1.71804 D66 1.39677 -0.00062 -0.01405 -0.00613 -0.02019 1.37658 D67 0.35356 -0.00038 -0.01562 0.00757 -0.00806 0.34551 D68 -2.81935 -0.00066 -0.00975 -0.01395 -0.02370 -2.84305 D69 -0.01022 -0.00005 -0.00130 0.00129 -0.00000 -0.01022 D70 -3.14015 -0.00001 0.00060 -0.00021 0.00039 -3.13976 D71 3.10859 -0.00002 -0.00204 0.00197 -0.00007 3.10852 D72 -0.02134 0.00002 -0.00014 0.00046 0.00032 -0.02102 D73 2.84031 0.00005 0.00151 -0.00143 0.00007 2.84039 D74 -0.30251 0.00003 0.00026 -0.00003 0.00023 -0.30228 D75 -0.31351 0.00000 -0.00048 0.00013 -0.00035 -0.31386 D76 2.82685 -0.00002 -0.00173 0.00154 -0.00019 2.82665 D77 3.13026 -0.00003 -0.00244 0.00341 0.00097 3.13123 D78 -0.02736 -0.00005 -0.00436 0.00575 0.00139 -0.02597 D79 -0.01011 -0.00000 -0.00120 0.00201 0.00082 -0.00929 D80 3.11545 -0.00003 -0.00313 0.00436 0.00123 3.11669 D81 -3.13367 0.00003 0.00258 -0.00347 -0.00089 -3.13455 D82 -0.00123 0.00007 0.00413 -0.00551 -0.00138 -0.00261 D83 0.00672 0.00001 0.00136 -0.00209 -0.00074 0.00598 D84 3.13915 0.00004 0.00291 -0.00414 -0.00123 3.13793 D85 0.00695 -0.00001 -0.00017 -0.00003 -0.00020 0.00674 D86 3.13981 -0.00002 -0.00053 0.00041 -0.00012 3.13969 D87 -3.11882 0.00002 0.00176 -0.00238 -0.00062 -3.11944 D88 0.01405 0.00002 0.00140 -0.00194 -0.00054 0.01351 D89 3.13790 0.00002 0.00174 -0.00251 -0.00077 3.13713 D90 -0.00031 0.00002 0.00141 -0.00191 -0.00051 -0.00082 D91 0.00503 0.00002 0.00207 -0.00291 -0.00084 0.00418 D92 -3.13318 0.00002 0.00174 -0.00232 -0.00058 -3.13377 D93 -3.14123 -0.00001 -0.00158 0.00243 0.00085 -3.14038 D94 0.00470 -0.00004 -0.00254 0.00347 0.00092 0.00563 D95 -0.00303 -0.00002 -0.00125 0.00184 0.00059 -0.00244 D96 -3.14027 -0.00004 -0.00221 0.00288 0.00066 -3.13961 D97 -0.00023 -0.00000 -0.00014 0.00018 0.00004 -0.00020 D98 -3.13264 -0.00003 -0.00168 0.00220 0.00052 -3.13212 D99 3.13701 0.00002 0.00082 -0.00085 -0.00003 3.13697 D100 0.00460 -0.00001 -0.00072 0.00117 0.00045 0.00505 D101 -3.12866 0.00008 0.00280 -0.00220 0.00061 -3.12805 D102 0.01359 0.00017 0.00022 0.00249 0.00271 0.01629 D103 0.00570 -0.00029 -0.00471 0.00326 -0.00144 0.00426 D104 -3.13523 -0.00020 -0.00728 0.00795 0.00066 -3.13457 D105 -0.01450 0.00047 0.00046 0.00317 0.00364 -0.01087 D106 3.12862 -0.00012 -0.00372 0.00330 -0.00041 3.12821 D107 3.13443 0.00086 0.00811 -0.00238 0.00573 3.14016 D108 -0.00563 0.00026 0.00393 -0.00225 0.00168 -0.00395 D109 3.13838 0.00014 0.00264 -0.00219 0.00045 3.13884 D110 -0.00212 0.00011 0.00243 -0.00233 0.00010 -0.00202 D111 -0.00387 0.00005 0.00524 -0.00689 -0.00166 -0.00552 D112 3.13881 0.00002 0.00503 -0.00704 -0.00201 3.13680 D113 3.14074 0.00009 0.00074 -0.00001 0.00074 3.14148 D114 0.00176 -0.00009 -0.00164 0.00147 -0.00018 0.00159 D115 -0.00195 0.00012 0.00096 0.00014 0.00109 -0.00085 D116 -3.14092 -0.00006 -0.00143 0.00161 0.00018 -3.14074 D117 0.00215 -0.00015 -0.00183 0.00096 -0.00087 0.00128 D118 -3.13756 -0.00028 -0.00258 0.00057 -0.00201 -3.13957 D119 3.14110 0.00002 0.00059 -0.00053 0.00005 3.14115 D120 0.00138 -0.00010 -0.00017 -0.00091 -0.00108 0.00030 D121 -3.13838 -0.00063 -0.00478 0.00026 -0.00452 3.14029 D122 0.00170 -0.00004 -0.00065 0.00013 -0.00052 0.00118 D123 0.00138 -0.00050 -0.00404 0.00063 -0.00341 -0.00203 D124 3.14145 0.00008 0.00008 0.00050 0.00059 -3.14114 Item Value Threshold Converged? Maximum Force 0.002706 0.000002 NO RMS Force 0.000610 0.000001 NO Maximum Displacement 0.420819 0.000006 NO RMS Displacement 0.110381 0.000004 NO Predicted change in Energy=-4.057159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977741 7.912159 6.692072 2 9 0 -1.991392 10.796607 2.796249 3 9 0 2.401463 9.342527 -0.019703 4 8 0 1.089430 8.451893 4.512197 5 7 0 1.121356 11.251209 5.064134 6 7 0 2.146561 10.998650 5.910408 7 7 0 2.689749 12.667987 4.494722 8 7 0 -0.489316 7.383742 6.507826 9 7 0 3.763849 4.200907 11.981096 10 6 0 3.059318 11.869340 5.530031 11 6 0 1.465554 12.245220 4.230966 12 6 0 -0.102912 10.472432 5.114741 13 6 0 -0.051962 9.218105 4.201138 14 6 0 -1.350853 8.369001 4.401206 15 6 0 -1.387966 7.161092 3.454558 16 6 0 -1.474597 7.892347 5.826941 17 6 0 -2.194983 7.200402 8.045105 18 6 0 -0.874321 6.993854 7.777044 19 6 0 2.981983 4.676834 11.271906 20 6 0 0.120214 6.401685 8.689178 21 6 0 -0.120528 6.326357 10.066222 22 6 0 0.811422 5.758354 10.916443 23 6 0 2.010701 5.261265 10.395085 24 6 0 2.267316 5.336284 9.022843 25 6 0 1.325404 5.903347 8.181751 26 6 0 0.080600 9.650305 2.744330 27 6 0 1.197347 9.290029 1.993775 28 6 0 1.306450 9.705436 0.678807 29 6 0 0.341271 10.475437 0.055948 30 6 0 -0.779250 10.839073 0.791522 31 6 0 -0.885944 10.423276 2.105651 32 1 0 4.020972 11.937174 6.019763 33 1 0 0.800832 12.630904 3.472027 34 1 0 0.900294 8.013135 5.366069 35 1 0 -2.205340 9.011269 4.182414 36 1 0 -2.747809 6.960370 8.940653 37 1 0 -1.036722 6.726789 10.483769 38 1 0 0.616906 5.706154 11.981100 39 1 0 3.196064 4.949080 8.620300 40 1 0 1.517786 5.954734 7.117512 41 1 0 1.974133 8.684781 2.440348 42 1 0 0.464161 10.779603 -0.976363 43 1 0 -1.570300 11.439534 0.359082 44 1 0 -0.936362 11.115446 4.836179 45 1 0 -0.232012 10.168096 6.151734 46 1 0 -0.514576 6.526313 3.613775 47 1 0 -2.286599 6.568318 3.634615 48 1 0 -1.399008 7.486149 2.412793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946753 0.000000 3 F 8.719502 5.416744 0.000000 4 O 4.645971 4.234812 4.801331 0.000000 5 N 5.531910 3.878037 5.579171 2.853388 0.000000 6 N 6.032901 5.182805 6.162299 3.091680 1.353149 7 N 7.717946 5.319771 5.614431 4.509631 2.188914 8 N 2.550574 5.261149 7.402843 2.759696 4.431232 9 N 9.337890 12.688084 13.126749 9.000436 10.224182 10 C 7.311341 5.842431 6.133279 4.073744 2.086826 11 C 6.676476 4.013398 5.231610 3.822288 1.341901 12 C 4.160242 3.007799 5.823324 2.422255 1.451856 13 C 4.058378 2.868236 4.883675 1.409473 2.500990 14 C 2.846671 2.979841 5.879802 2.444212 3.854662 15 C 3.684153 3.743590 5.584704 2.987014 5.061273 16 C 1.734441 4.229291 7.163108 2.935281 4.313097 17 C 1.717558 6.365896 9.526654 4.983475 6.024394 18 C 2.538665 6.365304 8.777032 4.079390 5.428414 19 C 8.182941 11.576824 12.231359 7.970351 9.231510 20 C 3.983376 7.648584 9.470864 4.752883 6.136865 21 C 4.697161 8.737035 10.825138 6.068698 7.128627 22 C 6.069756 9.958781 11.617823 6.953186 8.032250 23 C 6.754561 10.217586 11.192730 6.755532 8.067800 24 C 6.291124 9.312476 9.891189 5.607170 7.209087 25 C 4.977100 7.996797 8.958221 4.473969 6.193610 26 C 5.287653 2.368514 3.622293 2.362051 3.004590 27 C 6.434584 3.616877 2.346646 2.656420 3.644051 28 C 7.597993 4.068167 1.348582 4.038979 4.653468 29 C 7.850120 3.612993 2.352360 4.951023 5.127600 30 C 6.943823 2.343079 3.607585 4.799376 4.694398 31 C 5.631748 1.355846 4.061058 3.685094 3.669789 32 H 8.101526 6.916680 6.769798 4.797278 3.129145 33 H 6.849296 3.408495 5.056444 4.316176 2.130985 34 H 4.099711 4.765874 5.746942 0.978457 3.259626 35 H 2.846582 2.270388 6.244210 3.358149 4.106296 36 H 2.452526 7.283034 10.605548 6.046508 6.957667 37 H 4.421495 8.750588 11.357206 6.569336 7.382420 38 H 6.764744 10.820232 12.665983 7.971629 8.879557 39 H 7.114336 9.747967 9.725401 5.795180 7.527786 40 H 4.921613 7.377763 7.949709 3.634138 5.694398 41 H 6.572302 4.506869 2.582072 2.264839 3.768028 42 H 8.881094 4.501403 2.594903 5.994455 6.094417 43 H 7.384445 2.555476 4.507307 5.766154 5.423836 44 H 4.227602 2.318634 6.153365 3.362039 2.074752 45 H 3.594474 3.840537 6.760428 2.716550 2.046365 46 H 4.178955 4.591813 5.443943 2.662303 5.206194 47 H 3.410518 4.320699 6.559588 3.964288 5.965497 48 H 4.581060 3.384832 4.879217 3.395951 5.249526 6 7 8 9 10 6 N 0.000000 7 N 2.255195 0.000000 8 N 4.513570 6.487086 0.000000 9 N 9.256251 11.353014 7.627354 0.000000 10 C 1.317541 1.358780 5.802540 10.045769 0.000000 11 C 2.199598 1.321724 5.713106 11.404282 2.090202 12 C 2.443382 3.606084 3.410279 10.071281 3.481884 13 C 3.305366 4.416430 2.979425 10.013013 4.298263 14 C 4.628677 5.900550 2.480087 10.049275 5.742494 15 C 5.766361 6.930771 3.190548 10.392581 6.800994 16 C 4.771674 6.474822 1.301178 8.884913 6.038296 17 C 6.150822 8.146183 2.303505 7.745752 7.465403 18 C 5.352424 7.461368 1.382445 6.854723 6.655294 19 C 8.331204 10.482087 6.486426 1.157916 9.203654 20 C 5.741056 7.966335 2.468655 5.381099 6.965184 21 C 6.651376 8.896939 3.730449 4.824175 7.836651 22 C 7.369103 9.618192 4.875418 3.503705 8.450480 23 C 7.283431 9.493940 5.085840 2.591007 8.272545 24 C 6.462524 8.627641 4.256338 3.504277 7.450357 25 C 5.638742 7.824063 2.878680 4.824867 6.755083 26 C 4.013761 4.356367 4.430127 11.339317 4.642953 27 C 4.377260 4.460112 5.182221 11.499247 4.756563 28 C 5.454157 5.025080 6.526293 12.809387 5.593693 29 C 6.148782 5.479539 7.202444 13.902983 6.268679 30 C 5.898205 5.393753 6.685769 13.780840 6.184620 31 C 4.899318 4.850976 5.364255 12.564349 5.420570 32 H 2.099096 2.152206 6.427647 9.770027 1.081303 33 H 3.228148 2.148322 6.197844 12.338905 3.148987 34 H 3.280668 5.062513 1.905455 8.154238 4.422509 35 H 5.086716 6.118089 3.316795 10.935732 6.140136 36 H 7.031710 9.050427 3.346443 7.698092 8.333850 37 H 7.021233 9.222424 4.066861 5.627393 8.231822 38 H 8.197784 10.431186 5.830502 3.488412 9.250217 39 H 6.711354 8.766885 4.896136 3.489569 7.580136 40 H 5.224323 7.302074 2.538156 5.636945 6.314981 41 H 4.174330 4.538556 4.930077 10.692711 4.567843 42 H 7.092676 6.200968 8.273698 14.901776 7.089114 43 H 6.695271 6.063055 7.444799 14.694288 6.953907 44 H 3.266806 3.959249 4.113377 10.997848 4.124954 45 H 2.530942 4.187102 2.818801 9.249634 3.756807 46 H 5.688406 6.983117 3.018502 9.681141 6.707659 47 H 6.667832 7.918951 3.485755 10.577159 7.763522 48 H 6.094426 6.921257 4.196108 11.357831 6.986144 11 12 13 14 15 11 C 0.000000 12 C 2.526642 0.000000 13 C 3.386321 1.552612 0.000000 14 C 4.794393 2.547727 1.564648 0.000000 15 C 5.881644 3.920784 2.563901 1.535110 0.000000 16 C 5.489911 3.007588 2.534711 1.508387 2.484037 17 C 7.307350 4.865179 4.841460 3.918696 4.661110 18 C 6.754741 4.447857 4.290765 3.676193 4.356109 19 C 10.447721 9.000901 8.934412 8.922561 9.294026 20 C 7.472114 5.421933 5.301355 4.941768 5.500232 21 C 8.461608 6.458127 6.539581 6.146422 6.783604 22 C 9.338250 7.531154 7.603330 7.344333 7.904727 23 C 9.331086 7.713990 7.633880 7.542191 7.958090 24 C 8.446200 6.875409 6.610326 6.606667 6.906287 25 C 7.473132 5.685347 5.360040 5.247316 5.593805 26 C 3.295719 2.515635 1.525340 2.536935 2.976120 27 C 3.716196 3.581784 2.537399 3.624547 3.653778 28 C 4.369628 4.717213 3.806520 4.764827 4.630157 29 C 4.671929 5.078258 4.349497 5.116799 5.052296 30 C 4.341217 4.391137 3.844732 4.411100 4.581466 31 C 3.655952 3.109691 2.557153 3.115407 3.565588 32 H 3.134462 4.468887 5.223938 6.648917 7.658188 33 H 1.080090 2.859067 3.592501 4.863841 5.891518 34 H 4.417977 2.667908 1.927643 2.474928 3.100965 35 H 4.892469 2.724782 2.163370 1.091112 2.149659 36 H 8.237913 5.828178 5.901521 4.954019 5.655679 37 H 8.707009 6.612738 6.829924 6.308178 7.051369 38 H 10.175665 8.389423 8.562067 8.271495 8.879092 39 H 8.688762 7.326637 6.950053 7.083154 7.251980 40 H 6.921351 5.200707 4.649617 4.629913 4.828657 41 H 4.017672 3.829124 2.736764 3.873011 3.828049 42 H 5.501554 6.125151 5.432419 6.166322 6.013074 43 H 4.985682 5.069991 4.690575 5.080856 5.283965 44 H 2.722474 1.088899 2.187543 2.811400 4.213044 45 H 3.299321 1.088412 2.177091 2.748254 4.201554 46 H 6.083398 4.241960 2.793698 2.171383 1.091377 47 H 6.830922 4.711833 3.512253 2.169272 1.091487 48 H 5.844675 4.230635 2.830615 2.176127 1.091356 16 17 18 19 20 16 C 0.000000 17 C 2.432693 0.000000 18 C 2.229467 1.363329 0.000000 19 C 7.736167 6.601638 5.696817 0.000000 20 C 3.599708 2.532373 1.473687 4.223189 0.000000 21 C 4.717768 3.025265 2.500818 3.714859 1.399958 22 C 5.973512 4.400290 3.771474 2.450995 2.419164 23 C 6.319639 5.193306 4.263725 1.433096 2.790093 24 C 5.545193 4.933864 3.764232 2.450288 2.420013 25 C 4.164284 3.754217 2.488330 3.714519 1.399395 26 C 3.874474 6.267258 5.770340 10.289461 6.774683 27 C 4.877085 7.245207 6.558233 10.514286 7.370967 28 C 6.125749 8.532149 7.905277 11.845168 8.745740 29 C 6.578305 8.999170 8.556542 12.899414 9.548664 30 C 5.875554 8.237638 7.974475 12.726292 9.103428 31 C 4.538734 6.883139 6.627652 11.489242 7.779998 32 H 6.826352 8.073234 7.175538 9.020922 7.278965 33 H 5.759958 7.705731 7.288048 11.351773 8.153838 34 H 2.422210 4.173548 3.162434 7.095297 3.774698 35 H 2.119066 4.266113 4.331621 9.795741 5.703424 36 H 3.490681 1.079462 2.205689 6.593922 2.932733 37 H 4.820405 2.740978 2.724712 4.579680 2.159803 38 H 6.857660 5.062761 4.642846 2.675079 3.401061 39 H 6.187144 5.870493 4.632518 2.674129 3.402303 40 H 3.791342 4.024520 2.690154 4.586490 2.150141 41 H 4.898030 7.141302 6.281182 9.750683 6.906331 42 H 7.640679 10.063230 9.630450 13.914141 10.616362 43 H 6.518372 8.799739 8.676095 13.621569 9.880701 44 H 3.414627 5.216215 5.063601 9.910991 6.179118 45 H 2.613148 4.030548 3.623535 8.167001 4.555057 46 H 2.772326 4.786945 4.204857 8.619366 5.116464 47 H 2.686763 4.456495 4.397196 9.469102 5.600814 48 H 3.439057 5.695451 5.412286 10.274689 6.548061 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.405142 1.398993 0.000000 24 C 2.787595 2.425591 1.398044 0.000000 25 C 2.412652 2.786348 2.404318 1.384267 0.000000 26 C 8.043581 9.081014 9.029010 7.925417 6.719731 27 C 8.699686 9.603940 9.352779 8.135399 7.055286 28 C 10.078591 10.983337 10.707599 9.467612 8.411326 29 C 10.845908 11.849990 11.699245 10.513123 9.375564 30 C 10.335307 11.439316 11.450946 10.359386 9.132712 31 C 8.985616 10.112991 10.185854 9.147025 7.889157 32 H 8.062699 8.512138 8.231184 7.460934 6.953225 33 H 9.169494 10.131701 10.183520 9.282974 8.229015 34 H 5.096933 5.991542 5.839245 4.733526 3.544007 35 H 6.795174 8.064084 8.392545 7.545854 6.174142 36 H 2.927710 4.244611 5.257923 5.272181 4.276014 37 H 1.083560 2.130894 3.382663 3.870979 3.399556 38 H 2.143646 1.083539 2.157785 3.407630 3.869872 39 H 3.871353 3.407890 2.156944 1.083763 2.145302 40 H 3.393680 3.869029 3.386199 2.138822 1.082707 41 H 8.252498 9.042126 8.660233 7.391050 6.412560 42 H 11.921071 12.914037 12.733957 11.526717 10.411084 43 H 11.066842 12.223186 12.317302 11.271101 10.011425 44 H 7.138229 8.289921 8.594070 7.822430 6.593513 45 H 5.485855 6.575488 6.863875 6.151123 4.973389 46 H 6.467560 7.461701 7.345987 6.197831 4.963871 47 H 6.790875 7.954797 8.116596 7.161637 5.845100 48 H 7.845674 8.954515 8.960648 7.858538 6.573322 26 27 28 29 30 26 C 0.000000 27 C 1.392930 0.000000 28 C 2.402526 1.383332 0.000000 29 C 2.824215 2.427598 1.382905 0.000000 30 C 2.442533 2.784220 2.376548 1.388837 0.000000 31 C 1.392696 2.374208 2.712521 2.389574 1.382463 32 H 5.611128 5.584695 6.393363 7.158489 7.182093 33 H 3.151547 3.674765 4.076284 4.065321 3.590603 34 H 3.197772 3.618158 4.999928 5.879867 5.633230 35 H 2.775244 4.055382 5.008972 5.065249 4.107645 36 H 7.323255 8.321699 9.603671 10.041718 9.237309 37 H 8.348310 9.145559 10.511902 11.166498 10.531705 38 H 10.057926 10.626746 12.008812 12.846451 12.389623 39 H 8.144610 8.170039 9.447797 10.584829 10.572838 40 H 5.903175 6.122055 7.454486 8.466796 8.315725 41 H 2.147117 1.081273 2.142561 3.399714 3.865323 42 H 3.907171 3.402663 2.145431 1.083182 2.162181 43 H 3.408257 3.866842 3.374168 2.162286 1.083199 44 H 2.748942 3.995512 4.929713 4.989245 4.057131 45 H 3.460670 4.483602 5.703845 6.130393 5.429691 46 H 3.296892 3.632245 4.694358 5.383883 5.160916 47 H 3.986839 4.715712 5.611445 5.914232 5.347394 48 H 2.642486 3.189140 3.905310 4.185587 3.775542 31 32 33 34 35 31 C 0.000000 32 H 6.456778 0.000000 33 H 3.096098 4.164315 0.000000 34 H 4.430548 5.056089 4.992102 0.000000 35 H 2.836814 7.120655 4.758516 3.470198 0.000000 36 H 7.885145 8.894750 8.640236 5.214846 5.209730 37 H 9.158581 8.523833 9.348781 5.621171 6.803792 38 H 11.046913 9.270966 10.972252 7.011498 8.927954 39 H 9.437704 7.501781 9.552605 5.024839 8.085257 40 H 7.131938 6.577278 7.640342 2.772339 5.640822 41 H 3.363693 5.251649 4.244159 3.188116 4.539756 42 H 3.383572 7.933263 4.829994 6.933254 6.071756 43 H 2.133455 7.972031 4.090485 6.550876 4.573578 44 H 2.817344 5.162486 2.678687 3.643957 2.542691 45 H 4.106523 4.608137 3.783255 2.557977 3.018359 46 H 4.195077 7.459048 6.246313 2.698709 3.058928 47 H 4.377244 8.619687 6.805411 3.904064 2.504935 48 H 2.997379 7.886574 5.694715 3.779728 2.471380 36 37 38 39 40 36 H 0.000000 37 H 2.315942 0.000000 38 H 4.705177 2.453198 0.000000 39 H 6.283116 4.954720 4.303510 0.000000 40 H 4.746625 4.295726 4.952561 2.467049 0.000000 41 H 8.217316 8.808836 10.086636 7.323959 5.434821 42 H 11.101824 12.247962 13.916144 11.556567 9.481577 43 H 9.751553 11.180517 13.142558 11.536549 9.235567 44 H 6.114957 7.153017 9.095217 8.331902 6.153070 45 H 4.939313 5.590768 7.389933 6.714437 4.663362 46 H 5.792353 6.892724 8.483221 6.428204 4.090644 47 H 5.340455 6.964066 8.879047 7.585419 5.194266 48 H 6.686453 8.114711 9.939054 8.129241 5.743458 41 42 43 44 45 41 H 0.000000 42 H 4.282781 0.000000 43 H 4.948065 2.521498 0.000000 44 H 4.485434 5.988313 4.533355 0.000000 45 H 4.565269 7.188071 6.079670 1.767559 0.000000 46 H 3.497083 6.333859 5.987263 4.767842 4.447883 47 H 4.905051 6.823688 5.913624 4.893187 4.849291 48 H 3.579883 5.079825 4.458287 4.388466 4.747041 46 47 48 46 H 0.000000 47 H 1.772643 0.000000 48 H 1.773658 1.767224 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2286045 0.0720956 0.0652335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.0549021749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.042441 -0.000135 -0.003128 Rot= 0.999999 -0.000279 -0.000619 0.001130 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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2247 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1352 733. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77752934 A.U. after 11 cycles NFock= 11 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 -0.000485173 0.000933682 -0.000206456 2 9 -0.000603288 0.000504530 0.000535227 3 9 -0.001562347 0.000503174 0.000772988 4 8 -0.002553241 0.000391807 0.000555599 5 7 -0.000465926 -0.001649097 0.001379396 6 7 -0.000269611 -0.000983676 0.000465354 7 7 -0.001526560 -0.000411843 -0.000546764 8 7 -0.000282552 0.000932091 0.000415220 9 7 -0.000730859 0.000658675 -0.000789968 10 6 -0.001552271 0.000337412 -0.000888887 11 6 0.002366373 0.001730220 0.000278348 12 6 0.001610186 0.000028071 -0.000467105 13 6 0.000798765 -0.000220154 0.000257504 14 6 0.000615460 0.000153414 0.000261493 15 6 -0.000081575 -0.000262154 0.000231914 16 6 0.000537263 -0.000742009 -0.000523689 17 6 -0.000121129 -0.000227331 -0.000150080 18 6 0.000600252 0.000004370 -0.000287376 19 6 0.001083302 -0.001144200 0.001364793 20 6 0.000404692 -0.000042418 0.000093421 21 6 0.000524777 -0.000309707 -0.000839450 22 6 0.000359584 -0.000017414 -0.001033262 23 6 0.000183013 0.000116686 0.000081700 24 6 -0.001102807 0.000368738 0.000693646 25 6 -0.000710372 0.000185305 0.000171923 26 6 0.000023097 -0.000167271 -0.000667362 27 6 -0.000165917 -0.000008223 0.000334078 28 6 0.001582732 -0.000375551 -0.001014568 29 6 0.000098087 -0.000108784 -0.000075888 30 6 0.000046849 -0.000093789 0.000196540 31 6 0.000572567 0.000113137 -0.000318486 32 1 -0.000194367 -0.000035742 -0.000128975 33 1 0.000200559 0.000075575 -0.000371391 34 1 0.001199730 -0.000435193 -0.000644488 35 1 -0.000205529 0.000332354 -0.000099680 36 1 0.000140902 -0.000090776 -0.000104256 37 1 -0.000181582 0.000234953 -0.000112490 38 1 0.000380428 -0.000154769 0.000081399 39 1 0.000055530 -0.000011814 0.000332085 40 1 -0.000261459 0.000287481 -0.000155068 41 1 0.000002045 0.000154468 0.000211657 42 1 0.000182517 -0.000083522 0.000079302 43 1 -0.000157597 0.000022892 0.000118151 44 1 -0.000437674 0.000279191 -0.000552904 45 1 0.000003535 -0.000411253 0.000778318 46 1 0.000167820 0.000158922 0.000002153 47 1 -0.000145978 -0.000322713 0.000055312 48 1 0.000057748 -0.000197743 0.000231069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553241 RMS 0.000648814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002573089 RMS 0.000487668 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= -2.27D-04 DEPred=-4.06D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.5227D-01 7.5080D-01 Trust test= 5.60D-01 RLast= 2.50D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00453 0.00597 0.00788 Eigenvalues --- 0.01088 0.01115 0.01240 0.01493 0.01571 Eigenvalues --- 0.01651 0.01685 0.01747 0.01812 0.01869 Eigenvalues --- 0.02044 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02225 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 0.02548 0.02581 0.04201 0.04475 Eigenvalues --- 0.04929 0.05358 0.05421 0.05535 0.05619 Eigenvalues --- 0.05877 0.06695 0.07348 0.09583 0.12617 Eigenvalues --- 0.15489 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 0.16354 0.16507 Eigenvalues --- 0.17709 0.18865 0.20495 0.21862 0.22066 Eigenvalues --- 0.22283 0.22646 0.23203 0.23517 0.23685 Eigenvalues --- 0.23733 0.24300 0.24621 0.24944 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25164 Eigenvalues --- 0.26256 0.27294 0.27881 0.28976 0.29253 Eigenvalues --- 0.30526 0.31053 0.32986 0.34445 0.34556 Eigenvalues --- 0.34661 0.34710 0.34840 0.34895 0.35266 Eigenvalues --- 0.35468 0.35525 0.35534 0.35579 0.35620 Eigenvalues --- 0.35645 0.35778 0.35873 0.35959 0.36114 Eigenvalues --- 0.36531 0.39145 0.40453 0.42189 0.42808 Eigenvalues --- 0.43249 0.43320 0.44093 0.46062 0.46692 Eigenvalues --- 0.46950 0.47088 0.47183 0.47404 0.47508 Eigenvalues --- 0.48266 0.48510 0.48647 0.50259 0.51928 Eigenvalues --- 0.52095 0.53258 0.54067 0.56075 0.60135 Eigenvalues --- 0.63420 0.64887 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.20931251D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35207 0.24272 0.40796 -0.00274 Iteration 1 RMS(Cart)= 0.05015245 RMS(Int)= 0.00024090 Iteration 2 RMS(Cart)= 0.00069770 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27762 0.00006 0.00266 -0.00132 0.00134 3.27896 R2 3.24571 0.00041 0.00082 0.00041 0.00124 3.24695 R3 2.56218 0.00090 0.00142 0.00017 0.00159 2.56377 R4 2.54845 -0.00180 -0.00358 0.00008 -0.00350 2.54495 R5 2.66352 -0.00109 -0.00352 0.00041 -0.00311 2.66040 R6 1.84902 -0.00060 -0.00305 0.00095 -0.00209 1.84692 R7 2.55708 -0.00098 0.00024 -0.00125 -0.00101 2.55607 R8 2.53583 0.00147 0.00200 0.00070 0.00270 2.53853 R9 2.74361 -0.00173 -0.00358 -0.00034 -0.00392 2.73969 R10 2.48979 -0.00005 -0.00024 0.00002 -0.00022 2.48957 R11 2.56772 -0.00030 -0.00009 -0.00028 -0.00037 2.56735 R12 2.49770 -0.00257 -0.00227 -0.00138 -0.00365 2.49404 R13 2.45887 -0.00066 -0.00148 0.00030 -0.00119 2.45768 R14 2.61244 -0.00084 -0.00055 -0.00043 -0.00097 2.61147 R15 2.18814 -0.00125 -0.00049 -0.00023 -0.00072 2.18742 R16 2.04337 -0.00023 -0.00006 -0.00041 -0.00048 2.04289 R17 2.04107 0.00017 0.00032 0.00002 0.00034 2.04141 R18 2.93401 -0.00086 -0.00035 -0.00057 -0.00092 2.93309 R19 2.05772 0.00064 0.00055 0.00065 0.00120 2.05892 R20 2.05680 0.00086 0.00083 0.00028 0.00111 2.05791 R21 2.95676 -0.00117 -0.00225 0.00070 -0.00155 2.95520 R22 2.88247 -0.00003 0.00125 -0.00129 -0.00004 2.88244 R23 2.90094 0.00017 -0.00016 0.00026 0.00011 2.90104 R24 2.85044 -0.00125 -0.00181 -0.00013 -0.00194 2.84850 R25 2.06190 0.00038 0.00060 0.00013 0.00073 2.06263 R26 2.06240 0.00004 -0.00016 -0.00001 -0.00017 2.06224 R27 2.06261 0.00030 0.00018 0.00036 0.00054 2.06315 R28 2.06236 -0.00028 0.00002 -0.00024 -0.00022 2.06215 R29 2.57632 0.00028 0.00028 0.00001 0.00029 2.57661 R30 2.03989 -0.00014 -0.00007 -0.00019 -0.00026 2.03962 R31 2.78486 -0.00013 -0.00022 0.00014 -0.00009 2.78478 R32 2.70816 0.00079 0.00057 0.00069 0.00126 2.70942 R33 2.64554 -0.00087 -0.00059 -0.00064 -0.00123 2.64431 R34 2.64447 -0.00118 -0.00059 -0.00094 -0.00153 2.64294 R35 2.61441 0.00028 -0.00024 0.00042 0.00019 2.61460 R36 2.04763 0.00020 0.00035 0.00010 0.00044 2.04807 R37 2.64371 -0.00089 -0.00025 -0.00088 -0.00113 2.64258 R38 2.04759 0.00002 0.00020 -0.00008 0.00012 2.04772 R39 2.64192 -0.00061 -0.00038 -0.00051 -0.00090 2.64102 R40 2.61588 0.00039 -0.00018 0.00051 0.00034 2.61622 R41 2.04801 -0.00007 0.00017 -0.00020 -0.00003 2.04799 R42 2.04602 0.00012 0.00010 0.00005 0.00015 2.04617 R43 2.63226 -0.00037 -0.00002 -0.00048 -0.00049 2.63176 R44 2.63181 -0.00001 -0.00022 0.00018 -0.00004 2.63177 R45 2.61412 0.00011 0.00062 -0.00026 0.00036 2.61448 R46 2.04331 0.00000 -0.00011 0.00016 0.00005 2.04336 R47 2.61331 -0.00014 0.00043 -0.00030 0.00014 2.61345 R48 2.62452 0.00030 -0.00015 0.00039 0.00024 2.62476 R49 2.04692 -0.00008 0.00005 -0.00013 -0.00008 2.04684 R50 2.61248 -0.00021 -0.00029 -0.00003 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Maximum Force 0.002573 0.000002 NO RMS Force 0.000488 0.000001 NO Maximum Displacement 0.206130 0.000006 NO RMS Displacement 0.050282 0.000004 NO Predicted change in Energy=-1.623464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981913 7.900076 6.662506 2 9 0 -1.982565 10.838635 2.835487 3 9 0 2.349036 9.376188 -0.069450 4 8 0 1.087539 8.415528 4.458643 5 7 0 1.132873 11.190547 5.089585 6 7 0 2.146617 10.910120 5.940024 7 7 0 2.720111 12.601532 4.560124 8 7 0 -0.489388 7.382114 6.491973 9 7 0 3.772371 4.283280 12.006963 10 6 0 3.070045 11.779544 5.583663 11 6 0 1.496010 12.197121 4.277503 12 6 0 -0.096982 10.423341 5.116309 13 6 0 -0.054183 9.189196 4.176014 14 6 0 -1.350087 8.336148 4.372202 15 6 0 -1.372267 7.118475 3.437581 16 6 0 -1.476091 7.872202 5.800842 17 6 0 -2.198985 7.204753 8.024786 18 6 0 -0.875715 7.004680 7.763989 19 6 0 2.985384 4.744256 11.294193 20 6 0 0.120101 6.429165 8.685266 21 6 0 -0.122966 6.365625 10.061836 22 6 0 0.810116 5.811430 10.920053 23 6 0 2.013540 5.315862 10.408498 24 6 0 2.271883 5.380726 9.036545 25 6 0 1.329366 5.934024 8.186715 26 6 0 0.066191 9.652572 2.727775 27 6 0 1.169106 9.293961 1.956737 28 6 0 1.270429 9.739064 0.650690 29 6 0 0.310608 10.539641 0.058705 30 6 0 -0.794694 10.904969 0.816376 31 6 0 -0.893569 10.458928 2.120984 32 1 0 4.027773 11.828095 6.082733 33 1 0 0.844317 12.602436 3.517242 34 1 0 0.920860 7.971147 5.313018 35 1 0 -2.207194 8.972277 4.143997 36 1 0 -2.752295 6.969825 8.921220 37 1 0 -1.042383 6.766301 10.472615 38 1 0 0.614636 5.768248 11.985004 39 1 0 3.204887 4.995999 8.641577 40 1 0 1.523892 5.978645 7.122480 41 1 0 1.941596 8.668053 2.381836 42 1 0 0.428242 10.866680 -0.967159 43 1 0 -1.580067 11.530333 0.409417 44 1 0 -0.924931 11.078493 4.847316 45 1 0 -0.232096 10.097016 6.146441 46 1 0 -0.491646 6.496392 3.606196 47 1 0 -2.264634 6.516586 3.620281 48 1 0 -1.382238 7.432782 2.392632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927465 0.000000 3 F 8.713046 5.416657 0.000000 4 O 4.656517 4.234574 4.797694 0.000000 5 N 5.498431 3.861444 5.602374 2.846204 0.000000 6 N 5.990340 5.166566 6.205457 3.088548 1.352613 7 N 7.683540 5.310117 5.654511 4.494244 2.188729 8 N 2.551480 5.248524 7.421945 2.772918 4.370650 9 N 9.341562 12.657328 13.183450 9.014485 10.125582 10 C 7.269138 5.828091 6.184954 4.063570 2.084146 11 C 6.648657 4.003171 5.251792 3.807901 1.343331 12 C 4.132846 2.988318 5.828519 2.422174 1.449780 13 C 4.051676 2.869899 4.882049 1.407825 2.499824 14 C 2.845788 3.003991 5.873115 2.440450 3.850627 15 C 3.688090 3.817665 5.589690 2.962357 5.058322 16 C 1.735149 4.224875 7.166164 2.944300 4.280653 17 C 1.718214 6.338830 9.535004 4.998459 5.966845 18 C 2.539896 6.341488 8.796922 4.095140 5.358017 19 C 8.186596 11.548666 12.287885 7.987791 9.136937 20 C 3.984674 7.621322 9.502534 4.769268 6.051892 21 C 4.699315 8.699773 10.854365 6.087955 7.041327 22 C 6.071955 9.921294 11.655255 6.971952 7.939359 23 C 6.757601 10.189228 11.242162 6.772458 7.973603 24 C 6.291706 9.292051 9.944286 5.618709 7.115466 25 C 4.977520 7.978705 9.002915 4.484960 6.104249 26 C 5.276769 2.369756 3.621083 2.359943 3.013523 27 C 6.427919 3.618183 2.346153 2.652890 3.662388 28 C 7.589876 4.069933 1.346728 4.035554 4.672206 29 C 7.836976 3.613662 2.350582 4.947214 5.139023 30 C 6.927522 2.343554 3.606230 4.796480 4.696529 31 C 5.615543 1.356688 4.060150 3.683058 3.668014 32 H 8.056126 6.902738 6.832229 4.788346 3.126221 33 H 6.829708 3.401036 5.053436 4.298324 2.132828 34 H 4.130110 4.773942 5.743239 0.977350 3.234101 35 H 2.844767 2.290403 6.218964 3.356224 4.119576 36 H 2.453544 7.252333 10.613497 6.062093 6.898583 37 H 4.423139 8.705951 11.377539 6.589718 7.299500 38 H 6.768223 10.778124 12.701782 7.992362 8.787304 39 H 7.115257 9.734307 9.787775 5.802869 7.435208 40 H 4.919934 7.368382 7.996751 3.636596 5.607984 41 H 6.569237 4.507356 2.583847 2.259714 3.787996 42 H 8.868015 4.502543 2.591697 5.990170 6.106189 43 H 7.365125 2.554655 4.506385 5.763190 5.420283 44 H 4.198622 2.285515 6.147463 3.360429 2.075044 45 H 3.557297 3.817926 6.768983 2.723509 2.043500 46 H 4.184829 4.655309 5.465627 2.627465 5.184072 47 H 3.418139 4.401770 6.563337 3.942828 5.962199 48 H 4.583575 3.486595 4.874534 3.366598 5.264992 6 7 8 9 10 6 N 0.000000 7 N 2.256965 0.000000 8 N 4.438468 6.424581 0.000000 9 N 9.130490 11.214098 7.627613 0.000000 10 C 1.317425 1.358584 5.729919 9.896769 0.000000 11 C 2.200826 1.319790 5.659503 11.294036 2.087584 12 C 2.439098 3.604147 3.360876 10.007665 3.476746 13 C 3.304063 4.414554 2.969615 10.001714 4.295599 14 C 4.616313 5.898757 2.478793 10.047631 5.732554 15 C 5.746420 6.933368 3.190344 10.389415 6.787147 16 C 4.729940 6.443141 1.300551 8.884968 5.998486 17 C 6.079493 8.082488 2.302975 7.749182 7.392595 18 C 5.264391 7.383730 1.381930 6.856642 6.566747 19 C 8.209052 10.351562 6.487962 1.157535 9.061600 20 C 5.632237 7.866065 2.467817 5.383082 6.851910 21 C 6.541619 8.788542 3.729804 4.826316 7.717504 22 C 7.251453 9.497487 4.874797 3.505933 8.318817 23 C 7.161055 9.369296 5.086572 2.591294 8.134766 24 C 6.338639 8.507602 4.254999 3.504174 7.314665 25 C 5.520603 7.716346 2.876974 4.825715 6.631436 26 C 4.028417 4.370030 4.430895 11.343209 4.658674 27 C 4.408409 4.485897 5.193662 11.527834 4.790227 28 C 5.487816 5.057566 6.540088 12.844852 5.633506 29 C 6.172365 5.506349 7.210888 13.924322 6.298969 30 C 5.907885 5.408127 6.687012 13.781658 6.199041 31 C 4.902180 4.857864 5.360568 12.555564 5.426269 32 H 2.098044 2.150935 6.351296 9.596144 1.081051 33 H 3.229518 2.146208 6.154636 12.241618 3.146603 34 H 3.245487 5.024403 1.930205 8.157229 4.381339 35 H 5.092801 6.133759 3.315490 10.934722 6.148385 36 H 6.957931 8.982345 3.345440 7.701337 8.256653 37 H 6.919924 9.119421 4.065777 5.630405 8.120746 38 H 8.082550 10.308038 5.830679 3.489541 9.118217 39 H 6.587500 8.645080 4.895101 3.486521 7.442144 40 H 5.109348 7.201336 2.533882 5.638093 6.197497 41 H 4.210653 4.563254 4.945356 10.734107 4.605048 42 H 7.117856 6.230027 8.283894 14.928235 7.122198 43 H 6.697794 6.071851 7.442767 14.685756 6.961211 44 H 3.264471 3.960867 4.069129 10.931611 4.122319 45 H 2.522305 4.183841 2.748869 9.175021 3.748566 46 H 5.646962 6.964058 3.018645 9.677427 6.671410 47 H 6.644057 7.921967 3.485292 10.572110 7.746766 48 H 6.093331 6.945738 4.195754 11.354502 6.992842 11 12 13 14 15 11 C 0.000000 12 C 2.527354 0.000000 13 C 3.385412 1.552127 0.000000 14 C 4.797537 2.545652 1.563825 0.000000 15 C 5.892804 3.920028 2.563302 1.535167 0.000000 16 C 5.464327 2.979737 2.529103 1.507360 2.482718 17 C 7.253886 4.820473 4.832312 3.916893 4.661905 18 C 6.688955 4.393618 4.280256 3.674514 4.356297 19 C 10.343953 8.939756 8.925521 8.922553 9.292599 20 C 7.388560 5.360785 5.289754 4.939692 5.499137 21 C 8.371735 6.397185 6.528413 6.144975 6.782941 22 C 9.239641 7.468332 7.591994 7.342685 7.903073 23 C 9.230854 7.651660 7.623782 7.541417 7.956556 24 C 8.349473 6.812322 6.598469 6.603732 6.902753 25 C 7.384856 5.622795 5.347529 5.244061 5.590709 26 C 3.304659 2.515115 1.525321 2.538298 2.999106 27 C 3.731107 3.586275 2.536258 3.619145 3.658444 28 C 4.387106 4.720148 3.805898 4.762870 4.649526 29 C 4.685155 5.075334 4.348449 5.120503 5.094433 30 C 4.346997 4.382715 3.844399 4.421675 4.641319 31 C 3.658139 3.099643 2.557330 3.127713 3.622320 32 H 3.131271 4.463285 5.221276 6.636339 7.637918 33 H 1.080269 2.862082 3.590472 4.873149 5.915523 34 H 4.388844 2.662321 1.930578 2.485068 3.082653 35 H 4.912348 2.739338 2.164148 1.091499 2.152373 36 H 8.181493 5.784013 5.892571 4.952432 5.656578 37 H 8.620711 6.554215 6.818661 6.306674 7.051565 38 H 10.075356 8.327981 8.551639 8.270973 8.878589 39 H 8.591948 7.265390 6.938710 7.080392 7.248229 40 H 6.838429 5.138801 4.634611 4.624025 4.823426 41 H 4.030685 3.835906 2.733825 3.860945 3.807555 42 H 5.515132 6.122172 5.431291 6.170480 6.057442 43 H 4.986878 5.057648 4.690042 5.095034 5.355133 44 H 2.727082 1.089533 2.185930 2.815483 4.227198 45 H 3.299958 1.088997 2.176780 2.738336 4.184450 46 H 6.074516 4.225769 2.786981 2.169882 1.091289 47 H 6.844185 4.711640 3.512518 2.170849 1.091773 48 H 5.876732 4.244260 2.833580 2.176190 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431870 0.000000 18 C 2.228675 1.363484 0.000000 19 C 7.737294 6.604600 5.699117 0.000000 20 C 3.598623 2.532968 1.473641 4.225549 0.000000 21 C 4.717710 3.027138 2.501024 3.716097 1.399308 22 C 5.973261 4.402114 3.771818 2.451659 2.419089 23 C 6.320039 5.195705 4.265363 1.433761 2.791788 24 C 5.542972 4.933496 3.763508 2.451765 2.419253 25 C 4.161672 3.753696 2.487445 3.716768 1.398585 26 C 3.871962 6.259486 5.767319 10.295473 6.773844 27 C 4.878074 7.247761 6.568582 10.544513 7.387866 28 C 6.128019 8.534451 7.917184 11.881638 8.765449 29 C 6.578728 8.993219 8.560065 12.921962 9.557712 30 C 5.874256 8.223431 7.967945 12.729023 9.098852 31 C 4.535619 6.866487 6.616317 11.482661 7.768932 32 H 6.783883 7.994959 7.080689 8.855883 7.154826 33 H 5.742319 7.662547 7.233826 11.261266 8.083454 34 H 2.448089 4.204102 3.188886 7.102784 3.793545 35 H 2.118918 4.264357 4.329968 9.796139 5.701478 36 H 3.489948 1.079322 2.204983 6.595841 2.932344 37 H 4.820434 2.742597 2.724199 4.581109 2.158621 38 H 6.858690 5.065899 4.644016 2.673243 3.401419 39 H 6.184972 5.870337 4.632091 2.673561 3.401732 40 H 3.785787 4.022102 2.687451 4.589429 2.148464 41 H 4.899344 7.150423 6.298541 9.793660 6.932799 42 H 7.641938 10.058186 9.635782 13.941442 10.628067 43 H 6.516149 8.779951 8.664143 13.615158 9.869253 44 H 3.390175 5.169660 5.010524 9.847606 6.118676 45 H 2.572306 3.970141 3.548697 8.093427 4.474685 46 H 2.771003 4.789647 4.206317 8.617715 5.116220 47 H 2.685953 4.458425 4.397459 9.465346 5.598989 48 H 3.437702 5.695633 5.412145 10.273368 6.546871 21 22 23 24 25 21 C 0.000000 22 C 1.383586 0.000000 23 C 2.405584 1.398394 0.000000 24 C 2.785058 2.422781 1.397570 0.000000 25 C 2.410731 2.784921 2.405522 1.384445 0.000000 26 C 8.039170 9.078613 9.032869 7.931855 6.724822 27 C 8.714197 9.622781 9.379264 8.164141 7.080076 28 C 10.094122 11.004454 10.739262 9.503714 8.442362 29 C 10.847720 11.856406 11.717767 10.538625 9.397559 30 C 10.321599 11.428204 11.451336 10.367851 9.140231 31 C 8.966944 10.095810 10.177686 9.145119 7.887286 32 H 7.930982 8.363805 8.073324 7.305937 6.815292 33 H 9.092038 10.045921 10.097061 9.200747 8.155180 34 H 5.120405 6.009616 5.848795 4.732885 3.546108 35 H 6.794076 8.062881 8.392136 7.543103 6.171046 36 H 2.929067 4.245937 5.259350 5.270758 4.274615 37 H 1.083794 2.131603 3.383274 3.868652 3.397531 38 H 2.144643 1.083604 2.155680 3.404416 3.868504 39 H 3.868800 3.404601 2.154909 1.083749 2.145780 40 H 3.391416 3.867686 3.387764 2.140244 1.082786 41 H 8.279251 9.074232 8.698831 7.429722 6.445647 42 H 11.924850 12.923126 12.756579 11.557197 10.437266 43 H 11.043846 12.202143 12.309154 11.273088 10.013482 44 H 7.074284 8.223775 8.530490 7.761044 6.534447 45 H 5.409760 6.499217 6.787300 6.071738 4.891971 46 H 6.467481 7.460312 7.344448 6.194392 4.961199 47 H 6.789931 7.952233 8.113223 7.155842 5.840251 48 H 7.844825 8.952771 8.959172 7.855261 6.570424 26 27 28 29 30 26 C 0.000000 27 C 1.392668 0.000000 28 C 2.402489 1.383525 0.000000 29 C 2.823219 2.427193 1.382977 0.000000 30 C 2.441939 2.784292 2.377292 1.388964 0.000000 31 C 1.392675 2.374606 2.713458 2.389467 1.382293 32 H 5.628745 5.622957 6.440037 7.194883 7.200199 33 H 3.151259 3.672420 4.074013 4.062197 3.586423 34 H 3.200177 3.616087 4.998503 5.880253 5.636509 35 H 2.763469 4.035714 4.988488 5.048323 4.099209 36 H 7.314352 8.323642 9.604824 10.033401 9.219873 37 H 8.339187 9.154230 10.519345 11.158773 10.508705 38 H 10.054106 10.644446 12.027640 12.848939 12.373778 39 H 8.155252 8.203899 9.491737 10.619534 10.589917 40 H 5.910674 6.148340 7.489263 8.495391 8.331354 41 H 2.146181 1.081300 2.143454 3.399985 3.865454 42 H 3.906108 3.401690 2.144348 1.083139 2.162876 43 H 3.407482 3.866977 3.375231 2.163128 1.083285 44 H 2.740078 3.990613 4.921925 4.974707 4.036775 45 H 3.460315 4.490198 5.708676 6.127885 5.420231 46 H 3.323294 3.647630 4.728091 5.438398 5.225944 47 H 4.007957 4.719296 5.630231 5.958327 5.411147 48 H 2.671654 3.188000 3.923001 4.238574 3.858222 31 32 33 34 35 31 C 0.000000 32 H 6.464493 0.000000 33 H 3.092638 4.161218 0.000000 34 H 4.435120 5.012127 4.967847 0.000000 35 H 2.833429 7.126655 4.783575 3.486201 0.000000 36 H 7.865870 8.810739 8.594469 5.245363 5.208533 37 H 9.132764 8.402339 9.273474 5.650435 6.802539 38 H 11.026153 9.121845 10.884019 7.032918 8.928042 39 H 9.442408 7.341823 9.470427 5.014737 8.082676 40 H 7.136667 6.447213 7.571933 2.758236 5.635087 41 H 3.363545 5.294774 4.239402 3.181102 4.517767 42 H 3.383796 7.973827 4.826574 6.933066 6.054601 43 H 2.132757 7.982671 4.084803 6.554979 4.569904 44 H 2.796020 5.159209 2.687329 3.644094 2.564176 45 H 4.095464 4.598606 3.787938 2.557972 3.029164 46 H 4.250775 7.415217 6.251118 2.661450 3.059795 47 H 4.435061 8.594776 6.834747 3.889534 2.511573 48 H 3.077360 7.886941 5.740001 3.758025 2.473434 36 37 38 39 40 36 H 0.000000 37 H 2.317768 0.000000 38 H 4.708162 2.455431 0.000000 39 H 6.281895 4.952370 4.299334 0.000000 40 H 4.743804 4.292968 4.951278 2.469614 0.000000 41 H 8.226793 8.830714 10.118821 7.366427 5.466361 42 H 11.094203 12.241090 13.920750 11.597519 9.515019 43 H 9.727442 11.146886 13.115356 11.548236 9.247757 44 H 6.067710 7.088920 9.028597 8.273364 6.097668 45 H 4.881611 5.519603 7.317377 6.637690 4.582262 46 H 5.795183 6.893756 8.482834 6.424219 4.085916 47 H 5.342583 6.964966 8.877996 7.579001 5.187264 48 H 6.686841 8.114545 9.938400 8.125819 5.738604 41 42 43 44 45 41 H 0.000000 42 H 4.282518 0.000000 43 H 4.948251 2.523629 0.000000 44 H 4.483948 5.973614 4.508693 0.000000 45 H 4.575928 7.185522 6.065053 1.769475 0.000000 46 H 3.483653 6.392276 6.061734 4.766945 4.414148 47 H 4.884150 6.871645 5.992991 4.910338 4.830339 48 H 3.545967 5.133973 4.556555 4.418802 4.744687 46 47 48 46 H 0.000000 47 H 1.773158 0.000000 48 H 1.772772 1.767812 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302464 0.0724502 0.0653734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9307299110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.008992 0.001189 0.003098 Rot= 1.000000 0.000142 -0.000196 0.000034 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2414 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2807 2687. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77768912 A.U. after 10 cycles NFock= 10 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 -0.000015858 0.000010152 -0.000118464 2 9 -0.000330428 -0.000153716 0.000084082 3 9 -0.000367643 0.000131795 0.000187712 4 8 -0.000681655 -0.000143251 0.000520140 5 7 -0.000391785 -0.000730995 0.000118359 6 7 -0.000009589 0.000126097 -0.000215421 7 7 -0.000359291 -0.000337663 0.000120632 8 7 0.000101815 0.000040835 -0.000279895 9 7 -0.000349007 0.000111885 -0.000146873 10 6 0.000245690 0.000190752 -0.000013773 11 6 0.000191752 0.000392250 0.000151196 12 6 0.000335995 0.000118241 0.000056874 13 6 0.000109306 0.000023629 0.000196569 14 6 0.000436728 0.000134191 0.000057115 15 6 -0.000003309 0.000000918 0.000059577 16 6 -0.000059210 -0.000039715 0.000061884 17 6 -0.000024473 0.000118530 0.000104244 18 6 0.000156642 -0.000090891 -0.000188426 19 6 0.000579042 -0.000179248 0.000194420 20 6 0.000103621 -0.000026164 0.000019403 21 6 0.000136507 -0.000077866 -0.000196854 22 6 0.000056808 0.000005467 -0.000319570 23 6 -0.000090736 -0.000020405 0.000125547 24 6 -0.000288504 0.000090590 0.000159456 25 6 -0.000170033 0.000052198 0.000066633 26 6 0.000034791 -0.000072933 -0.000171015 27 6 -0.000057360 -0.000128901 -0.000014592 28 6 0.000310615 -0.000082723 -0.000263759 29 6 0.000084613 -0.000026386 -0.000043343 30 6 0.000007239 -0.000050284 0.000075415 31 6 0.000153903 0.000090158 -0.000111701 32 1 0.000010228 0.000003874 -0.000002273 33 1 0.000049995 -0.000011455 -0.000134992 34 1 0.000092745 0.000180053 -0.000180165 35 1 -0.000110235 0.000296086 -0.000175594 36 1 0.000022707 0.000004376 -0.000013363 37 1 -0.000054433 0.000067010 -0.000023054 38 1 0.000091049 -0.000041767 0.000030019 39 1 0.000022362 -0.000009481 0.000078616 40 1 -0.000047097 0.000057193 -0.000032002 41 1 -0.000017406 0.000085058 0.000052928 42 1 0.000034880 -0.000022982 0.000023241 43 1 -0.000045821 0.000006794 0.000028787 44 1 0.000035956 0.000012841 -0.000116569 45 1 0.000016656 -0.000075340 0.000157144 46 1 0.000024907 0.000042792 -0.000004969 47 1 -0.000031935 -0.000067851 0.000021670 48 1 0.000059254 -0.000003747 0.000015003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730995 RMS 0.000177987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782286 RMS 0.000147285 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= -1.60D-04 DEPred=-1.62D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.2426D-01 3.9782D-01 Trust test= 9.84D-01 RLast= 1.33D-01 DXMaxT set to 3.98D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00303 0.00618 0.00730 0.00856 Eigenvalues --- 0.01083 0.01115 0.01272 0.01501 0.01615 Eigenvalues --- 0.01659 0.01687 0.01811 0.01824 0.01992 Eigenvalues --- 0.02102 0.02126 0.02157 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 0.02485 Eigenvalues --- 0.02538 0.02574 0.02849 0.04182 0.04486 Eigenvalues --- 0.04991 0.05359 0.05398 0.05542 0.05611 Eigenvalues --- 0.05869 0.06744 0.07409 0.09583 0.12705 Eigenvalues --- 0.15654 0.15791 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16122 0.16633 Eigenvalues --- 0.17445 0.18883 0.20932 0.21958 0.22008 Eigenvalues --- 0.22357 0.22827 0.23203 0.23514 0.23687 Eigenvalues --- 0.23777 0.24019 0.24579 0.24809 0.24978 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25188 Eigenvalues --- 0.26157 0.26808 0.27620 0.28983 0.29545 Eigenvalues --- 0.30698 0.31225 0.32812 0.34450 0.34567 Eigenvalues --- 0.34667 0.34711 0.34876 0.34981 0.35264 Eigenvalues --- 0.35465 0.35524 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35773 0.35874 0.35915 0.36099 Eigenvalues --- 0.37632 0.38201 0.40291 0.42159 0.42797 Eigenvalues --- 0.43327 0.43454 0.44183 0.46057 0.46085 Eigenvalues --- 0.46928 0.47083 0.47191 0.47230 0.47428 Eigenvalues --- 0.48227 0.48407 0.48584 0.50127 0.51788 Eigenvalues --- 0.52219 0.53227 0.54080 0.56016 0.59869 Eigenvalues --- 0.63253 0.65021 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.83013936D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50090 0.33151 0.05125 -0.10874 0.22507 Iteration 1 RMS(Cart)= 0.01886511 RMS(Int)= 0.00006463 Iteration 2 RMS(Cart)= 0.00011804 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27896 -0.00012 0.00046 -0.00098 -0.00052 3.27844 R2 3.24695 0.00011 0.00018 0.00031 0.00049 3.24744 R3 2.56377 0.00027 0.00025 0.00028 0.00053 2.56430 R4 2.54495 -0.00043 -0.00065 -0.00016 -0.00081 2.54414 R5 2.66040 -0.00043 -0.00069 -0.00009 -0.00078 2.65962 R6 1.84692 -0.00026 -0.00038 0.00012 -0.00026 1.84666 R7 2.55607 0.00000 -0.00007 -0.00036 -0.00043 2.55564 R8 2.53853 0.00018 0.00047 0.00020 0.00067 2.53920 R9 2.73969 -0.00042 -0.00049 -0.00075 -0.00123 2.73845 R10 2.48957 0.00006 -0.00007 0.00013 0.00006 2.48963 R11 2.56735 -0.00019 0.00002 -0.00040 -0.00038 2.56697 R12 2.49404 -0.00027 -0.00053 -0.00052 -0.00105 2.49300 R13 2.45768 -0.00020 -0.00012 -0.00015 -0.00027 2.45741 R14 2.61147 -0.00021 0.00007 -0.00064 -0.00057 2.61090 R15 2.18742 -0.00037 -0.00006 -0.00027 -0.00033 2.18709 R16 2.04289 0.00001 -0.00005 -0.00010 -0.00015 2.04274 R17 2.04141 0.00006 0.00001 0.00016 0.00016 2.04158 R18 2.93309 -0.00018 0.00049 -0.00133 -0.00084 2.93226 R19 2.05892 0.00001 -0.00002 0.00039 0.00037 2.05929 R20 2.05791 0.00017 -0.00012 0.00071 0.00059 2.05850 R21 2.95520 -0.00078 0.00090 -0.00308 -0.00217 2.95303 R22 2.88244 0.00006 -0.00016 -0.00001 -0.00016 2.88227 R23 2.90104 -0.00003 -0.00009 0.00014 0.00004 2.90109 R24 2.84850 -0.00049 0.00061 -0.00206 -0.00145 2.84705 R25 2.06263 0.00030 0.00015 0.00051 0.00066 2.06329 R26 2.06224 -0.00000 -0.00010 0.00009 -0.00001 2.06223 R27 2.06315 0.00007 0.00002 0.00027 0.00029 2.06344 R28 2.06215 -0.00002 0.00008 -0.00024 -0.00015 2.06200 R29 2.57661 0.00014 -0.00012 0.00039 0.00027 2.57688 R30 2.03962 -0.00002 -0.00002 -0.00010 -0.00013 2.03950 R31 2.78478 -0.00005 0.00007 -0.00015 -0.00008 2.78470 R32 2.70942 0.00021 0.00004 0.00065 0.00069 2.71011 R33 2.64431 -0.00022 -0.00005 -0.00060 -0.00065 2.64366 R34 2.64294 -0.00029 0.00000 -0.00088 -0.00087 2.64207 R35 2.61460 0.00004 -0.00006 0.00026 0.00021 2.61480 R36 2.04807 0.00006 0.00004 0.00015 0.00019 2.04826 R37 2.64258 -0.00021 -0.00001 -0.00068 -0.00069 2.64189 R38 2.04772 0.00002 0.00003 -0.00002 0.00002 2.04773 R39 2.64102 -0.00016 -0.00006 -0.00042 -0.00047 2.64055 R40 2.61622 0.00007 -0.00005 0.00034 0.00029 2.61651 R41 2.04799 -0.00001 0.00003 -0.00011 -0.00008 2.04791 R42 2.04617 0.00002 -0.00002 0.00010 0.00009 2.04626 R43 2.63176 -0.00005 -0.00005 -0.00021 -0.00026 2.63150 R44 2.63177 0.00001 -0.00006 0.00012 0.00006 2.63183 R45 2.61448 0.00005 0.00009 -0.00006 0.00004 2.61452 R46 2.04336 -0.00004 0.00003 -0.00007 -0.00003 2.04333 R47 2.61345 -0.00006 0.00014 -0.00031 -0.00017 2.61328 R48 2.62476 0.00009 -0.00004 0.00031 0.00027 2.62503 R49 2.04684 -0.00003 0.00002 -0.00011 -0.00010 2.04674 R50 2.61215 -0.00007 -0.00003 -0.00012 -0.00015 2.61201 R51 2.04711 0.00003 0.00001 0.00007 0.00008 2.04719 A1 1.56258 -0.00020 0.00021 -0.00103 -0.00081 1.56176 A2 1.86195 0.00003 -0.00015 0.00234 0.00220 1.86415 A3 1.91011 -0.00017 -0.00014 0.00048 0.00034 1.91045 A4 2.11119 0.00021 -0.00080 0.00093 0.00013 2.11133 A5 2.26138 -0.00004 0.00090 -0.00131 -0.00040 2.26098 A6 1.79101 0.00014 -0.00005 -0.00103 -0.00108 1.78993 A7 1.78732 0.00022 -0.00000 -0.00056 -0.00056 1.78676 A8 1.96056 -0.00009 0.00046 -0.00065 -0.00018 1.96038 A9 2.00704 -0.00018 0.00012 0.00105 0.00116 2.00820 A10 2.12438 0.00010 -0.00001 -0.00057 -0.00058 2.12379 A11 2.15175 0.00008 -0.00011 -0.00047 -0.00057 2.15117 A12 1.92930 -0.00001 0.00008 0.00006 0.00014 1.92944 A13 2.14541 0.00007 -0.00010 0.00082 0.00073 2.14614 A14 2.20840 -0.00006 0.00001 -0.00086 -0.00084 2.20756 A15 1.96732 0.00003 -0.00009 0.00096 0.00086 1.96819 A16 1.89851 -0.00001 0.00072 -0.00092 -0.00020 1.89831 A17 1.85591 -0.00001 -0.00069 -0.00002 -0.00071 1.85519 A18 1.92785 -0.00002 -0.00008 -0.00021 -0.00030 1.92755 A19 1.91582 -0.00003 0.00008 -0.00074 -0.00065 1.91517 A20 1.89594 0.00006 0.00006 0.00095 0.00102 1.89696 A21 1.91528 -0.00021 0.00046 -0.00132 -0.00087 1.91441 A22 1.92526 -0.00007 0.00136 -0.00236 -0.00100 1.92426 A23 1.86874 0.00025 -0.00105 0.00226 0.00122 1.86996 A24 1.91228 0.00008 0.00101 -0.00171 -0.00070 1.91157 A25 1.91327 0.00026 -0.00017 0.00217 0.00200 1.91527 A26 1.92861 -0.00030 -0.00165 0.00106 -0.00060 1.92801 A27 1.94794 0.00024 -0.00059 0.00092 0.00032 1.94827 A28 1.93485 -0.00045 0.00269 -0.00609 -0.00340 1.93145 A29 1.88240 -0.00001 -0.00103 0.00130 0.00027 1.88267 A30 1.90887 -0.00000 0.00026 -0.00154 -0.00129 1.90759 A31 1.90037 -0.00005 -0.00075 0.00252 0.00177 1.90214 A32 1.88798 0.00028 -0.00066 0.00318 0.00252 1.89050 A33 1.92455 -0.00007 -0.00034 -0.00028 -0.00062 1.92394 A34 1.92539 0.00005 0.00032 0.00034 0.00066 1.92605 A35 1.93334 0.00000 -0.00022 0.00029 0.00007 1.93341 A36 1.89595 0.00001 0.00026 -0.00028 -0.00002 1.89593 A37 1.89602 -0.00001 -0.00013 -0.00039 -0.00051 1.89550 A38 1.88763 0.00001 0.00012 0.00031 0.00042 1.88806 A39 1.98293 0.00028 -0.00052 0.00143 0.00091 1.98385 A40 2.13917 0.00050 -0.00098 0.00253 0.00155 2.14072 A41 2.16063 -0.00078 0.00137 -0.00374 -0.00237 2.15827 A42 1.92832 0.00003 -0.00011 0.00059 0.00048 1.92880 A43 2.10946 -0.00000 0.00034 -0.00050 -0.00015 2.10931 A44 2.24522 -0.00003 -0.00027 -0.00007 -0.00033 2.24489 A45 1.99029 -0.00001 -0.00005 -0.00035 -0.00039 1.98989 A46 2.08656 -0.00003 0.00009 -0.00011 -0.00002 2.08654 A47 2.20626 0.00004 -0.00005 0.00046 0.00042 2.20667 A48 2.11223 0.00004 0.00005 0.00028 0.00034 2.11256 A49 2.09403 0.00002 0.00003 0.00012 0.00014 2.09418 A50 2.07692 -0.00007 -0.00008 -0.00040 -0.00048 2.07644 A51 2.10743 0.00005 0.00003 0.00027 0.00030 2.10774 A52 2.09836 -0.00008 -0.00009 -0.00053 -0.00061 2.09775 A53 2.07726 0.00003 0.00005 0.00025 0.00030 2.07757 A54 2.08910 0.00011 0.00011 0.00046 0.00058 2.08967 A55 2.09892 0.00005 0.00014 0.00043 0.00057 2.09948 A56 2.09514 -0.00016 -0.00025 -0.00089 -0.00115 2.09399 A57 2.09281 0.00014 0.00008 0.00051 0.00059 2.09340 A58 2.09396 0.00009 0.00013 0.00053 0.00066 2.09462 A59 2.09641 -0.00023 -0.00021 -0.00104 -0.00125 2.09516 A60 2.08897 0.00016 0.00016 0.00078 0.00094 2.08991 A61 2.09489 -0.00016 -0.00023 -0.00091 -0.00115 2.09375 A62 2.09932 0.00000 0.00007 0.00013 0.00021 2.09953 A63 2.10750 -0.00002 -0.00002 -0.00008 -0.00009 2.10741 A64 2.08415 -0.00006 -0.00012 -0.00045 -0.00057 2.08358 A65 2.09150 0.00008 0.00014 0.00053 0.00067 2.09217 A66 2.10591 0.00012 -0.00011 -0.00012 -0.00023 2.10567 A67 2.13553 -0.00018 -0.00001 -0.00017 -0.00018 2.13535 A68 2.04164 0.00006 0.00014 0.00028 0.00042 2.04206 A69 2.09185 -0.00003 0.00004 -0.00023 -0.00019 2.09166 A70 2.09113 -0.00004 -0.00026 -0.00000 -0.00026 2.09087 A71 2.10021 0.00007 0.00022 0.00023 0.00045 2.10066 A72 2.06776 0.00006 0.00027 -0.00003 0.00025 2.06801 A73 2.07480 -0.00006 0.00001 -0.00027 -0.00026 2.07454 A74 2.14063 -0.00000 -0.00028 0.00030 0.00001 2.14064 A75 2.06127 0.00000 0.00024 -0.00022 0.00003 2.06130 A76 2.09998 -0.00004 -0.00040 0.00010 -0.00030 2.09967 A77 2.12194 0.00004 0.00016 0.00012 0.00028 2.12221 A78 2.07932 0.00001 -0.00009 0.00015 0.00007 2.07938 A79 2.12215 0.00004 0.00020 0.00011 0.00031 2.12246 A80 2.08172 -0.00005 -0.00011 -0.00026 -0.00037 2.08134 A81 2.07802 -0.00002 0.00008 0.00010 0.00018 2.07820 A82 2.05348 0.00006 -0.00002 0.00019 0.00017 2.05365 A83 2.15167 -0.00004 -0.00006 -0.00029 -0.00034 2.15133 A84 3.14429 -0.00025 -0.00328 -0.00448 -0.00776 3.13652 A85 3.14031 0.00011 0.00373 -0.00193 0.00180 3.14211 D1 -0.00034 0.00005 0.00313 -0.00454 -0.00141 -0.00175 D2 3.10999 0.00005 -0.00098 0.00299 0.00202 3.11201 D3 0.00796 -0.00006 -0.00258 0.00317 0.00060 0.00855 D4 -3.11484 -0.00001 -0.00081 0.00154 0.00073 -3.11410 D5 1.26703 -0.00020 -0.00902 0.00626 -0.00276 1.26427 D6 -0.84146 -0.00011 -0.01144 0.01075 -0.00069 -0.84215 D7 -2.94083 0.00014 -0.00958 0.00944 -0.00014 -2.94096 D8 0.00188 0.00000 -0.00030 0.00052 0.00022 0.00210 D9 3.11256 0.00004 -0.00112 0.00376 0.00263 3.11519 D10 -0.00278 0.00001 -0.00018 0.00038 0.00021 -0.00258 D11 -3.13187 -0.00005 -0.00019 -0.00156 -0.00175 -3.13362 D12 -3.10999 -0.00003 0.00080 -0.00327 -0.00248 -3.11247 D13 0.04410 -0.00010 0.00079 -0.00522 -0.00444 0.03967 D14 -1.56660 0.00002 -0.00212 0.00424 0.00212 -1.56448 D15 2.57231 0.00003 -0.00247 0.00453 0.00206 2.57437 D16 0.53336 -0.00002 -0.00253 0.00389 0.00136 0.53472 D17 1.53718 0.00006 -0.00317 0.00825 0.00508 1.54226 D18 -0.60709 0.00008 -0.00352 0.00854 0.00502 -0.60207 D19 -2.64604 0.00002 -0.00358 0.00789 0.00431 -2.64173 D20 -0.00043 -0.00001 0.00069 -0.00128 -0.00059 -0.00103 D21 3.13387 0.00000 -0.00012 0.00046 0.00035 3.13422 D22 -0.00116 0.00002 -0.00080 0.00151 0.00072 -0.00045 D23 -3.13534 0.00000 0.00002 -0.00026 -0.00024 -3.13558 D24 0.00232 -0.00002 0.00056 -0.00108 -0.00053 0.00179 D25 3.13085 0.00005 0.00056 0.00097 0.00153 3.13238 D26 -0.00736 -0.00002 -0.00277 0.00458 0.00181 -0.00555 D27 -3.11725 -0.00006 0.00144 -0.00318 -0.00173 -3.11899 D28 0.01387 -0.00003 0.00072 -0.00209 -0.00136 0.01251 D29 -3.14039 -0.00000 0.00076 -0.00163 -0.00087 -3.14126 D30 0.92305 0.00015 -0.00644 -0.00153 -0.00797 0.91508 D31 3.03936 -0.00002 -0.00382 -0.00638 -0.01020 3.02916 D32 -1.12464 -0.00018 -0.00533 -0.00478 -0.01012 -1.13476 D33 3.05084 0.00014 -0.00564 -0.00220 -0.00784 3.04300 D34 -1.11603 -0.00003 -0.00302 -0.00705 -0.01007 -1.12611 D35 1.00315 -0.00019 -0.00454 -0.00545 -0.00999 0.99316 D36 -1.14214 0.00017 -0.00556 -0.00162 -0.00719 -1.14932 D37 0.97417 0.00000 -0.00295 -0.00647 -0.00941 0.96476 D38 3.09336 -0.00015 -0.00446 -0.00487 -0.00933 3.08403 D39 -1.05537 -0.00010 -0.00466 0.00011 -0.00455 -1.05992 D40 1.07722 -0.00026 -0.00284 -0.00553 -0.00837 1.06884 D41 3.14114 -0.00018 -0.00273 -0.00436 -0.00709 3.13405 D42 3.11754 0.00016 -0.00674 0.00435 -0.00239 3.11515 D43 -1.03306 0.00000 -0.00492 -0.00129 -0.00621 -1.03927 D44 1.03087 0.00008 -0.00481 -0.00012 -0.00493 1.02593 D45 1.00762 -0.00003 -0.00613 0.00209 -0.00404 1.00358 D46 3.14020 -0.00018 -0.00431 -0.00355 -0.00786 3.13234 D47 -1.07905 -0.00010 -0.00420 -0.00238 -0.00658 -1.08564 D48 -0.00262 -0.00017 -0.01081 -0.00375 -0.01456 -0.01718 D49 -3.12771 -0.00024 -0.01272 -0.00263 -0.01535 3.14013 D50 2.07401 -0.00014 -0.01096 -0.00283 -0.01379 2.06022 D51 -1.05108 -0.00021 -0.01287 -0.00171 -0.01458 -1.06566 D52 -2.09985 -0.00006 -0.01087 -0.00288 -0.01375 -2.11360 D53 1.05825 -0.00013 -0.01278 -0.00176 -0.01454 1.04371 D54 1.00718 -0.00019 0.00162 -0.00638 -0.00477 1.00241 D55 3.10141 -0.00019 0.00193 -0.00669 -0.00476 3.09664 D56 -1.09227 -0.00014 0.00214 -0.00590 -0.00376 -1.09603 D57 -1.14028 0.00022 -0.00158 0.00182 0.00023 -1.14004 D58 0.95395 0.00022 -0.00127 0.00151 0.00024 0.95419 D59 3.04347 0.00028 -0.00106 0.00230 0.00124 3.04470 D60 3.08319 -0.00009 -0.00049 -0.00260 -0.00309 3.08011 D61 -1.10576 -0.00009 -0.00018 -0.00291 -0.00309 -1.10885 D62 0.98375 -0.00004 0.00003 -0.00212 -0.00209 0.98167 D63 2.40057 -0.00008 -0.00307 -0.00145 -0.00452 2.39605 D64 -0.77549 -0.00005 -0.00763 0.00696 -0.00068 -0.77617 D65 -1.72741 -0.00009 -0.00183 -0.00545 -0.00727 -1.73468 D66 1.37972 -0.00006 -0.00639 0.00296 -0.00343 1.37629 D67 0.34004 0.00002 -0.00297 -0.00146 -0.00442 0.33562 D68 -2.83602 0.00005 -0.00753 0.00695 -0.00058 -2.83660 D69 -0.01384 0.00006 0.00164 -0.00137 0.00027 -0.01356 D70 3.14145 0.00003 0.00160 -0.00185 -0.00026 3.14119 D71 3.10710 0.00001 -0.00030 0.00042 0.00012 3.10722 D72 -0.02081 -0.00002 -0.00034 -0.00006 -0.00040 -0.02121 D73 2.84202 -0.00001 -0.00048 0.00075 0.00027 2.84229 D74 -0.30129 -0.00001 -0.00074 0.00100 0.00026 -0.30103 D75 -0.31395 0.00002 -0.00044 0.00126 0.00082 -0.31313 D76 2.82593 0.00002 -0.00070 0.00151 0.00081 2.82674 D77 3.12977 -0.00000 -0.00034 0.00012 -0.00022 3.12955 D78 -0.02892 -0.00002 -0.00054 -0.00039 -0.00093 -0.02985 D79 -0.01012 -0.00001 -0.00009 -0.00013 -0.00022 -0.01034 D80 3.11437 -0.00002 -0.00029 -0.00063 -0.00092 3.11345 D81 -3.13297 0.00001 0.00035 -0.00006 0.00029 -3.13268 D82 0.00030 0.00002 0.00033 0.00058 0.00091 0.00120 D83 0.00694 0.00001 0.00010 0.00019 0.00028 0.00723 D84 3.14021 0.00002 0.00008 0.00082 0.00090 3.14111 D85 0.00658 0.00000 0.00001 -0.00006 -0.00005 0.00653 D86 3.13925 -0.00001 -0.00007 -0.00023 -0.00030 3.13895 D87 -3.11811 0.00002 0.00021 0.00044 0.00065 -3.11746 D88 0.01455 0.00001 0.00014 0.00027 0.00041 0.01496 D89 3.13834 -0.00000 0.00010 -0.00001 0.00009 3.13843 D90 0.00023 0.00000 0.00006 0.00021 0.00027 0.00050 D91 0.00565 0.00000 0.00017 0.00015 0.00032 0.00597 D92 -3.13245 0.00001 0.00013 0.00037 0.00050 -3.13195 D93 -3.14146 0.00000 -0.00009 0.00006 -0.00002 -3.14149 D94 0.00377 -0.00001 -0.00016 -0.00033 -0.00050 0.00328 D95 -0.00336 -0.00000 -0.00005 -0.00015 -0.00020 -0.00356 D96 -3.14131 -0.00001 -0.00012 -0.00055 -0.00067 3.14120 D97 -0.00029 -0.00000 -0.00003 -0.00005 -0.00008 -0.00036 D98 -3.13352 -0.00001 -0.00001 -0.00068 -0.00069 -3.13421 D99 3.13765 0.00001 0.00005 0.00035 0.00039 3.13805 D100 0.00442 -0.00000 0.00006 -0.00028 -0.00022 0.00420 D101 -3.12580 -0.00002 -0.00040 0.00016 -0.00024 -3.12604 D102 0.01684 -0.00007 -0.00145 -0.00045 -0.00190 0.01494 D103 0.00014 0.00005 0.00140 -0.00090 0.00050 0.00065 D104 -3.14040 -0.00000 0.00036 -0.00152 -0.00116 -3.14156 D105 -0.01076 -0.00012 -0.00123 -0.00102 -0.00225 -0.01301 D106 3.12549 0.00004 0.00042 0.00035 0.00077 3.12626 D107 -3.13643 -0.00020 -0.00306 0.00006 -0.00300 -3.13943 D108 -0.00018 -0.00004 -0.00141 0.00143 0.00002 -0.00016 D109 3.14094 -0.00002 -0.00041 0.00030 -0.00012 3.14082 D110 -0.00021 -0.00003 -0.00045 -0.00009 -0.00054 -0.00075 D111 -0.00171 0.00003 0.00064 0.00091 0.00156 -0.00016 D112 3.14032 0.00003 0.00061 0.00053 0.00113 3.14146 D113 -3.14086 -0.00002 -0.00063 0.00023 -0.00040 -3.14125 D114 0.00038 0.00001 0.00002 -0.00012 -0.00010 0.00028 D115 0.00029 -0.00002 -0.00060 0.00062 0.00003 0.00032 D116 3.14153 0.00002 0.00006 0.00027 0.00032 -3.14134 D117 -0.00031 0.00004 0.00062 -0.00013 0.00049 0.00018 D118 3.14139 0.00007 0.00111 -0.00012 0.00099 -3.14081 D119 -3.14154 0.00000 -0.00004 0.00023 0.00019 -3.14135 D120 0.00016 0.00003 0.00045 0.00024 0.00069 0.00085 D121 3.13658 0.00015 0.00203 0.00043 0.00246 3.13904 D122 0.00026 -0.00001 0.00040 -0.00092 -0.00052 -0.00026 D123 -0.00511 0.00012 0.00154 0.00042 0.00197 -0.00314 D124 -3.14143 -0.00004 -0.00008 -0.00093 -0.00101 3.14074 Item Value Threshold Converged? Maximum Force 0.000782 0.000002 NO RMS Force 0.000147 0.000001 NO Maximum Displacement 0.084681 0.000006 NO RMS Displacement 0.018876 0.000004 NO Predicted change in Energy=-2.780909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983945 7.917147 6.670222 2 9 0 -2.001142 10.808425 2.810124 3 9 0 2.373037 9.381222 -0.048249 4 8 0 1.075317 8.418741 4.470674 5 7 0 1.127317 11.188829 5.100694 6 7 0 2.129115 10.902370 5.962838 7 7 0 2.727512 12.592114 4.590353 8 7 0 -0.494072 7.389053 6.486737 9 7 0 3.781593 4.277584 11.986923 10 6 0 3.060418 11.767881 5.617495 11 6 0 1.505204 12.194356 4.293473 12 6 0 -0.107499 10.430525 5.113831 13 6 0 -0.062587 9.193574 4.178066 14 6 0 -1.359872 8.344308 4.372374 15 6 0 -1.382904 7.124999 3.439872 16 6 0 -1.483140 7.881134 5.800693 17 6 0 -2.195680 7.219742 8.028681 18 6 0 -0.874536 7.013978 7.760891 19 6 0 2.998566 4.740926 11.271618 20 6 0 0.124348 6.435573 8.676954 21 6 0 -0.110871 6.373389 10.054600 22 6 0 0.825022 5.816181 10.907966 23 6 0 2.023681 5.315881 10.390854 24 6 0 2.273872 5.379796 9.017602 25 6 0 1.328812 5.936169 8.172369 26 6 0 0.064465 9.649055 2.727986 27 6 0 1.177801 9.298167 1.968709 28 6 0 1.284763 9.735830 0.660579 29 6 0 0.320426 10.520683 0.055240 30 6 0 -0.795705 10.877629 0.801203 31 6 0 -0.900025 10.439661 2.108039 32 1 0 4.012508 11.811172 6.127544 33 1 0 0.865664 12.602994 3.524597 34 1 0 0.905282 7.979007 5.326634 35 1 0 -2.215605 8.982667 4.143571 36 1 0 -2.744783 6.987676 8.928361 37 1 0 -1.026430 6.778301 10.470083 38 1 0 0.635965 5.774184 11.974132 39 1 0 3.203633 4.991910 8.618211 40 1 0 1.517574 5.980541 7.107040 41 1 0 1.954435 8.685395 2.405197 42 1 0 0.442909 10.841907 -0.971840 43 1 0 -1.585733 11.489943 0.383439 44 1 0 -0.927431 11.090919 4.832589 45 1 0 -0.256894 10.107565 6.143382 46 1 0 -0.501514 6.504061 3.608673 47 1 0 -2.274617 6.522449 3.624499 48 1 0 -1.393614 7.437398 2.394442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921966 0.000000 3 F 8.716572 5.416701 0.000000 4 O 4.644051 4.234692 4.799074 0.000000 5 N 5.483594 3.895982 5.597399 2.841306 0.000000 6 N 5.962829 5.196870 6.205365 3.083092 1.352387 7 N 7.668241 5.358259 5.652620 4.490113 2.188671 8 N 2.551865 5.242218 7.409122 2.754587 4.357559 9 N 9.342710 12.661184 13.148252 8.998173 10.110918 10 C 7.243667 5.866966 6.186218 4.058641 2.083090 11 C 6.640475 4.051616 5.245704 3.804139 1.343684 12 C 4.124725 3.005954 5.822472 2.420740 1.449127 13 C 4.046535 2.870019 4.881517 1.407412 2.499632 14 C 2.846082 2.987261 5.878070 2.438308 3.848098 15 C 3.691340 3.787668 5.600413 2.962966 5.057099 16 C 1.734875 4.216737 7.164530 2.933202 4.271456 17 C 1.718472 6.336390 9.527958 4.979602 5.947190 18 C 2.540645 6.338546 8.782554 4.074410 5.339799 19 C 8.188507 11.550260 12.250022 7.967312 9.119065 20 C 3.985412 7.619661 9.479589 4.746587 6.032332 21 C 4.700186 8.702017 10.829793 6.063888 7.018744 22 C 6.072953 9.923949 11.625168 6.948000 7.917142 23 C 6.759142 10.189932 11.208208 6.750975 7.954922 24 C 6.292295 9.288625 9.910141 5.598775 7.099410 25 C 4.978011 7.973779 8.974261 4.464300 6.088204 26 C 5.275750 2.370152 3.620597 2.360605 3.021639 27 C 6.428964 3.618638 2.345977 2.654001 3.658754 28 C 7.592449 4.070403 1.346300 4.036757 4.674464 29 C 7.839340 3.614119 2.349956 4.948138 5.153066 30 C 6.928076 2.343850 3.605791 4.797068 4.720220 31 C 5.614206 1.356971 4.059902 3.683495 3.691525 32 H 8.025477 6.940805 6.836150 4.783399 3.125070 33 H 6.831662 3.456809 5.041549 4.294996 2.133636 34 H 4.115233 4.773440 5.745422 0.977213 3.225416 35 H 2.847744 2.271006 6.227827 3.354873 4.118053 36 H 2.453631 7.251480 10.606634 6.042523 6.877055 37 H 4.423548 8.710163 11.356359 6.565158 7.274732 38 H 6.769600 10.783180 12.671456 7.967974 8.763787 39 H 7.116023 9.729101 9.750050 5.785756 7.421983 40 H 4.919849 7.358894 7.968351 3.618126 5.594998 41 H 6.570254 4.507529 2.584338 2.260563 3.770545 42 H 8.871227 4.503083 2.590756 5.991045 6.120819 43 H 7.365020 2.554571 4.506098 5.763589 5.450120 44 H 4.204637 2.307168 6.135042 3.358946 2.074477 45 H 3.537273 3.826776 6.766122 2.724860 2.042638 46 H 4.187166 4.627539 5.469385 2.625917 5.179409 47 H 3.424143 4.371222 6.577412 3.941318 5.960487 48 H 4.587113 3.450465 4.892122 3.371853 5.268029 6 7 8 9 10 6 N 0.000000 7 N 2.257660 0.000000 8 N 4.415765 6.406772 0.000000 9 N 9.105388 11.178182 7.629849 0.000000 10 C 1.317458 1.358384 5.706498 9.858715 0.000000 11 C 2.201197 1.319237 5.647871 11.271486 2.086530 12 C 2.438420 3.603302 3.359295 10.011150 3.475327 13 C 3.302870 4.416414 2.961830 9.996146 4.295599 14 C 4.609369 5.898990 2.476419 10.047600 5.728014 15 C 5.741791 6.936027 3.184828 10.384213 6.785389 16 C 4.711958 6.433339 1.300406 8.886643 5.981997 17 C 6.044279 8.057438 2.302548 7.749308 7.357034 18 C 5.232066 7.358170 1.381630 6.857605 6.532810 19 C 8.179394 10.312804 6.488928 1.157359 9.019480 20 C 5.598017 7.834524 2.467512 5.384075 6.812804 21 C 6.501671 8.751398 3.729351 4.824682 7.671083 22 C 7.212785 9.457535 4.874546 3.503247 8.270962 23 C 7.129327 9.331921 5.087165 2.591477 8.092470 24 C 6.312794 8.474895 4.254868 3.507843 7.279217 25 C 5.494149 7.686924 2.876653 4.828857 6.598083 26 C 4.037059 4.384271 4.421288 11.331270 4.670591 27 C 4.408120 4.486057 5.181935 11.504373 4.791385 28 C 5.494332 5.067840 6.528073 12.818451 5.643864 29 C 6.190052 5.536437 7.199630 13.903993 6.324693 30 C 5.932761 5.450704 6.677308 13.770715 6.233691 31 C 4.924354 4.894279 5.352009 12.549147 5.455783 32 H 2.097670 2.150358 6.324036 9.546759 1.080972 33 H 3.230085 2.145328 6.148848 12.223995 3.145566 34 H 3.232425 5.014318 1.911041 8.144517 4.368612 35 H 5.086412 6.136948 3.315676 10.937201 6.145428 36 H 6.919107 8.953997 3.344897 7.700194 8.216602 37 H 6.876094 9.080954 4.064907 5.627742 8.071297 38 H 8.041359 10.265425 5.830634 3.483526 9.066929 39 H 6.568039 8.614722 4.895150 3.491779 7.412057 40 H 5.089950 7.177087 2.532864 5.642615 6.171906 41 H 4.195509 4.542577 4.933017 10.704054 4.587349 42 H 7.136995 6.262637 8.272273 14.905257 7.150393 43 H 6.728672 6.125112 7.433658 14.678800 7.004236 44 H 3.264274 3.958646 4.077722 10.944448 4.120351 45 H 2.521379 4.182292 2.750355 9.189398 3.746700 46 H 5.639807 6.960941 3.011066 9.669399 6.665623 47 H 6.636595 7.924330 3.480481 10.566326 7.742686 48 H 6.095006 6.955344 4.190273 11.348255 6.998540 11 12 13 14 15 11 C 0.000000 12 C 2.526836 0.000000 13 C 3.387622 1.551684 0.000000 14 C 4.799766 2.543717 1.562676 0.000000 15 C 5.896455 3.918584 2.562649 1.535189 0.000000 16 C 5.459469 2.977174 2.524558 1.506592 2.480980 17 C 7.238446 4.813104 4.824245 3.915585 4.661196 18 C 6.672516 4.389540 4.271597 3.672516 4.352237 19 C 10.318830 8.940778 8.917130 8.920757 9.285328 20 C 7.367852 5.358100 5.280294 4.937163 5.493099 21 C 8.347810 6.393087 6.518392 6.142655 6.777729 22 C 9.213863 7.465505 7.581965 7.340242 7.896858 23 C 9.206535 7.651698 7.614969 7.539357 7.949457 24 C 8.327452 6.813238 6.589769 6.600801 6.894114 25 C 7.364907 5.622889 5.338645 5.241004 5.582405 26 C 3.317384 2.516451 1.525234 2.536753 2.995416 27 C 3.728220 3.581344 2.535894 3.623153 3.666632 28 C 4.392136 4.717250 3.805536 4.765276 4.653746 29 C 4.708237 5.077459 4.348058 5.118364 5.087999 30 C 4.384507 4.390022 3.844048 4.414664 4.624890 31 C 3.693265 3.108532 2.557156 3.119163 3.604710 32 H 3.130051 4.461868 5.220985 6.630403 7.635068 33 H 1.080355 2.862225 3.593441 4.879359 5.922133 34 H 4.381380 2.661005 1.931618 2.484951 3.086259 35 H 4.917503 2.735289 2.163599 1.091847 2.153953 36 H 8.164196 5.775735 5.884341 4.951308 5.656597 37 H 8.596123 6.547718 6.808232 6.304412 7.047775 38 H 10.048219 8.324541 8.541596 8.268956 8.873225 39 H 8.571070 7.267930 6.930877 7.077520 7.238893 40 H 6.821130 5.139660 4.625946 4.620118 4.813592 41 H 4.010012 3.825409 2.733072 3.869207 3.826646 42 H 5.539053 6.124343 5.430843 6.168358 6.050802 43 H 5.033732 5.067954 4.689614 5.085040 5.332510 44 H 2.725056 1.089727 2.185469 2.818275 4.227959 45 H 3.298765 1.089310 2.176144 2.731685 4.180019 46 H 6.072506 4.223491 2.783944 2.169454 1.091287 47 H 6.848730 4.710368 3.512039 2.171462 1.091928 48 H 5.885416 4.243581 2.834978 2.176199 1.091161 16 17 18 19 20 16 C 0.000000 17 C 2.430861 0.000000 18 C 2.228168 1.363624 0.000000 19 C 7.738062 6.606161 5.700254 0.000000 20 C 3.598129 2.533319 1.473598 4.226730 0.000000 21 C 4.717217 3.027720 2.500928 3.716809 1.398965 22 C 5.972929 4.402829 3.771909 2.452082 2.419092 23 C 6.320434 5.196879 4.266134 1.434127 2.792603 24 C 5.542592 4.933585 3.763289 2.452330 2.418917 25 C 4.161107 3.753698 2.487113 3.717799 1.398122 26 C 3.868095 6.253574 5.758081 10.280678 6.761677 27 C 4.875725 7.240407 6.555835 10.517972 7.369176 28 C 6.125517 8.528371 7.904776 11.852440 8.746457 29 C 6.574975 8.989036 8.549969 12.899037 9.542563 30 C 5.869110 8.220493 7.960607 12.715550 9.088773 31 C 4.530097 6.862988 6.609893 11.473699 7.760973 32 H 6.764184 7.952179 7.040178 8.802157 7.107345 33 H 5.743993 7.657545 7.225758 11.241785 8.070527 34 H 2.436980 4.182524 3.166172 7.085891 3.770503 35 H 2.120362 4.266425 4.331190 9.797398 5.702159 36 H 3.488885 1.079256 2.204881 6.597332 2.932564 37 H 4.819546 2.742710 2.723663 4.581915 2.158023 38 H 6.858658 5.066994 4.644363 2.672645 3.401555 39 H 6.184809 5.870551 4.631978 2.673129 3.401414 40 H 3.784584 4.021604 2.686578 4.590609 2.147734 41 H 4.898281 7.141090 6.283325 9.760249 6.909837 42 H 7.638262 10.054432 9.625450 13.916020 10.612091 43 H 6.510044 8.778176 8.658341 13.605788 9.861715 44 H 3.398347 5.177786 5.019881 9.858852 6.128427 45 H 2.564783 3.956358 3.545152 8.105408 4.477483 46 H 2.768551 4.787366 4.200009 8.606970 5.107237 47 H 2.684824 4.459739 4.394493 9.458262 5.593736 48 H 3.436199 5.695203 5.408096 10.264817 6.540475 21 22 23 24 25 21 C 0.000000 22 C 1.383695 0.000000 23 C 2.405764 1.398030 0.000000 24 C 2.783809 2.421378 1.397319 0.000000 25 C 2.409698 2.784186 2.406091 1.384597 0.000000 26 C 8.027453 9.065399 9.018563 7.916270 6.710097 27 C 8.694632 9.599947 9.354498 8.138912 7.057707 28 C 10.074792 10.981072 10.712618 9.475927 8.418215 29 C 10.833894 11.839283 11.696835 10.515160 9.376694 30 C 10.314190 11.418917 11.438679 10.351699 9.125003 31 C 8.961315 10.089156 10.168884 9.133341 7.875611 32 H 7.873596 8.303760 8.019978 7.262086 6.774895 33 H 9.077584 10.028790 10.079112 9.183177 8.140199 34 H 5.095512 5.986278 5.830041 4.717222 3.528565 35 H 6.795476 8.064061 8.393176 7.542696 6.170515 36 H 2.929719 4.246734 5.260421 5.270687 4.274503 37 H 1.083895 2.131969 3.383508 3.867494 3.396446 38 H 2.145091 1.083613 2.154662 3.402845 3.867775 39 H 3.867511 3.402968 2.153952 1.083709 2.146009 40 H 3.390320 3.866999 3.388414 2.140824 1.082832 41 H 8.253740 9.044614 8.667706 7.399522 6.419495 42 H 11.910361 12.904794 12.733680 11.531523 10.414780 43 H 11.040186 12.197089 12.300214 11.259628 10.000320 44 H 7.084579 8.234328 8.541337 7.770431 6.543410 45 H 5.409531 6.502906 6.797225 6.084218 4.902224 46 H 6.459075 7.450675 7.333918 6.182496 4.949739 47 H 6.786031 7.947042 8.106462 7.147026 5.831942 48 H 7.839360 8.945993 8.951052 7.845408 6.561229 26 27 28 29 30 26 C 0.000000 27 C 1.392531 0.000000 28 C 2.402255 1.383544 0.000000 29 C 2.822910 2.427139 1.382887 0.000000 30 C 2.441675 2.784331 2.377357 1.389107 0.000000 31 C 1.392707 2.374823 2.713636 2.389571 1.382215 32 H 5.640815 5.625537 6.452545 7.222860 7.236044 33 H 3.162635 3.666073 4.074171 4.082859 3.626831 34 H 3.201407 3.618025 5.000250 5.881306 5.636922 35 H 2.765262 4.042867 4.995104 5.050880 4.096147 36 H 7.308863 8.316357 9.599261 10.030450 9.218532 37 H 8.328947 9.136833 10.503093 11.148471 10.504521 38 H 10.041537 10.621701 12.004668 12.833114 12.366453 39 H 8.138681 8.177024 9.461011 10.592671 10.570809 40 H 5.894543 6.125727 7.464131 8.471950 8.312419 41 H 2.145885 1.081282 2.143727 3.400083 3.865483 42 H 3.905742 3.401474 2.144042 1.083088 2.163128 43 H 3.407187 3.867051 3.375421 2.163474 1.083328 44 H 2.737185 3.980926 4.912813 4.970450 4.039173 45 H 3.460987 4.487913 5.707540 6.129391 5.424222 46 H 3.314654 3.649193 4.725079 5.425470 5.205433 47 H 4.006333 4.729212 5.637360 5.954807 5.396829 48 H 2.669958 3.202482 3.932274 4.232783 3.838111 31 32 33 34 35 31 C 0.000000 32 H 6.493878 0.000000 33 H 3.131183 4.159921 0.000000 34 H 4.435460 4.998180 4.962878 0.000000 35 H 2.827892 7.122218 4.794175 3.485241 0.000000 36 H 7.863595 8.761945 8.588818 5.222849 5.210973 37 H 9.129366 8.341363 9.259959 5.623902 6.804272 38 H 11.021149 9.056979 10.866465 7.008781 8.929922 39 H 9.428698 7.304796 9.451963 5.003963 8.081874 40 H 7.121696 6.417194 7.557498 2.745654 5.633075 41 H 3.363584 5.278448 4.217351 3.183473 4.527643 42 H 3.383922 8.005171 4.847482 6.934028 6.057384 43 H 2.132495 8.027343 4.137041 6.554922 4.563087 44 H 2.801439 5.157390 2.685592 3.645122 2.564930 45 H 4.099743 4.596773 3.787524 2.559001 3.016817 46 H 4.230799 7.408545 6.250858 2.665696 3.060672 47 H 4.419694 8.588584 6.844294 3.889805 2.515072 48 H 3.056017 7.892535 5.750215 3.765105 2.474465 36 37 38 39 40 36 H 0.000000 37 H 2.318077 0.000000 38 H 4.709431 2.456414 0.000000 39 H 6.281953 4.951168 4.297335 0.000000 40 H 4.743334 4.291671 4.950596 2.470592 0.000000 41 H 8.216847 8.807097 10.088510 7.335112 5.441913 42 H 11.091910 12.230676 13.903858 11.567763 9.489788 43 H 9.727770 11.146873 13.112971 11.531432 9.229888 44 H 6.075749 7.098578 9.039553 8.282182 6.104682 45 H 4.866150 5.513305 7.319361 6.653567 4.594529 46 H 5.793551 6.886922 8.473930 6.411722 4.073004 47 H 5.344946 6.963150 8.873994 7.569078 5.177110 48 H 6.687302 8.110808 9.932569 8.114825 5.727655 41 42 43 44 45 41 H 0.000000 42 H 4.282480 0.000000 43 H 4.948311 2.524306 0.000000 44 H 4.470339 5.969190 4.515254 0.000000 45 H 4.570182 7.187166 6.070727 1.770532 0.000000 46 H 3.498322 6.378867 6.036281 4.766408 4.412463 47 H 4.904072 6.867969 5.971183 4.913787 4.823798 48 H 3.573101 5.127900 4.528153 4.417025 4.740936 46 47 48 46 H 0.000000 47 H 1.773270 0.000000 48 H 1.772376 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): 0.2295898 0.0727072 0.0655680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3167243131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.006747 0.002128 -0.003551 Rot= 1.000000 -0.000134 0.000091 -0.000138 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2855 2397. Error on total polarization charges = 0.01066 SCF Done: E(RCAM-B3LYP) = -1794.77768985 A.U. after 10 cycles NFock= 10 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 0.000231628 -0.000240390 -0.000011729 2 9 0.000098760 0.000113404 0.000085195 3 9 -0.000046311 0.000025281 0.000025817 4 8 0.000144772 0.000290465 -0.000596000 5 7 -0.000521649 -0.000341229 -0.000369448 6 7 0.000049655 0.000558974 -0.000411388 7 7 -0.000095652 -0.000316662 0.000331372 8 7 -0.000162984 -0.000329686 0.000266612 9 7 0.000135930 -0.000042744 -0.000136597 10 6 0.000930835 0.000008511 0.000375639 11 6 -0.000391019 0.000026540 -0.000084195 12 6 -0.000036795 0.000209495 0.000037983 13 6 0.000404263 -0.000297578 0.000149369 14 6 0.000017030 -0.000053892 0.000076485 15 6 -0.000062761 0.000007282 -0.000031549 16 6 -0.000332569 0.000263990 -0.000047213 17 6 0.000043561 0.000057552 0.000224764 18 6 -0.000159491 0.000000913 0.000068354 19 6 -0.000327957 0.000101297 0.000251589 20 6 -0.000065040 0.000017635 0.000002081 21 6 -0.000003360 -0.000020129 0.000160579 22 6 -0.000163750 0.000069318 0.000074533 23 6 0.000220183 -0.000068238 -0.000213361 24 6 -0.000030719 0.000044755 -0.000124568 25 6 0.000171068 -0.000064376 -0.000044142 26 6 0.000103537 0.000097353 0.000047671 27 6 0.000036672 0.000047183 0.000033283 28 6 0.000090513 -0.000043198 -0.000144640 29 6 -0.000048287 0.000026458 0.000048384 30 6 -0.000006690 -0.000005303 0.000027645 31 6 0.000068654 0.000059784 -0.000072222 32 1 0.000076638 0.000012901 0.000048472 33 1 -0.000090207 -0.000113235 -0.000031095 34 1 -0.000177426 -0.000012858 0.000041771 35 1 0.000042230 -0.000146159 0.000003465 36 1 -0.000007217 -0.000004294 0.000029851 37 1 0.000009037 -0.000011931 0.000026759 38 1 -0.000038244 0.000011311 0.000017549 39 1 0.000025509 -0.000011548 -0.000047212 40 1 0.000034844 -0.000038856 0.000004260 41 1 -0.000039196 -0.000005690 0.000021777 42 1 0.000007699 -0.000001422 -0.000010681 43 1 -0.000002906 0.000000134 0.000000236 44 1 -0.000057470 -0.000018454 -0.000045324 45 1 -0.000110138 0.000083772 -0.000031664 46 1 0.000018947 0.000041475 0.000027427 47 1 0.000030886 0.000029861 -0.000005012 48 1 -0.000015012 -0.000017769 -0.000050885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930835 RMS 0.000176040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698780 RMS 0.000158996 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= -7.33D-07 DEPred=-2.78D-05 R= 2.64D-02 Trust test= 2.64D-02 RLast= 5.35D-02 DXMaxT set to 1.99D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00604 0.00795 0.00824 Eigenvalues --- 0.01070 0.01115 0.01282 0.01497 0.01601 Eigenvalues --- 0.01646 0.01746 0.01811 0.01912 0.02000 Eigenvalues --- 0.02105 0.02127 0.02172 0.02177 0.02184 Eigenvalues --- 0.02212 0.02214 0.02221 0.02230 0.02239 Eigenvalues --- 0.02243 0.02250 0.02263 0.02269 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02391 0.02481 Eigenvalues --- 0.02524 0.02567 0.03269 0.04365 0.04456 Eigenvalues --- 0.04993 0.05364 0.05437 0.05534 0.05610 Eigenvalues --- 0.05882 0.06895 0.07959 0.09587 0.12730 Eigenvalues --- 0.15408 0.15877 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16040 0.16242 0.17043 Eigenvalues --- 0.18565 0.18984 0.20853 0.21844 0.21986 Eigenvalues --- 0.22371 0.22770 0.23090 0.23538 0.23612 Eigenvalues --- 0.23767 0.23865 0.24555 0.24927 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25197 0.25316 Eigenvalues --- 0.26303 0.27484 0.28975 0.29527 0.29877 Eigenvalues --- 0.30655 0.32686 0.32829 0.34415 0.34575 Eigenvalues --- 0.34686 0.34711 0.34835 0.34941 0.35333 Eigenvalues --- 0.35461 0.35532 0.35550 0.35575 0.35616 Eigenvalues --- 0.35648 0.35833 0.35898 0.36052 0.36128 Eigenvalues --- 0.37845 0.40059 0.40224 0.42166 0.42790 Eigenvalues --- 0.43306 0.43560 0.44068 0.46063 0.46175 Eigenvalues --- 0.46951 0.47082 0.47186 0.47277 0.47430 Eigenvalues --- 0.48190 0.48497 0.48575 0.50510 0.52182 Eigenvalues --- 0.52481 0.53270 0.54069 0.55764 0.59729 Eigenvalues --- 0.63501 0.65003 1.29582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.05131015D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43686 0.60030 0.00445 -0.00627 -0.05717 RFO-DIIS coefs: 0.02182 Iteration 1 RMS(Cart)= 0.01204670 RMS(Int)= 0.00002732 Iteration 2 RMS(Cart)= 0.00004938 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27844 -0.00001 0.00018 -0.00034 -0.00016 3.27828 R2 3.24744 -0.00000 -0.00024 0.00027 0.00002 3.24747 R3 2.56430 -0.00001 -0.00029 0.00034 0.00005 2.56435 R4 2.54414 -0.00006 0.00047 -0.00055 -0.00008 2.54406 R5 2.65962 -0.00029 0.00047 -0.00083 -0.00036 2.65926 R6 1.84666 0.00007 0.00025 -0.00021 0.00004 1.84670 R7 2.55564 0.00033 0.00013 0.00013 0.00027 2.55591 R8 2.53920 -0.00025 -0.00031 0.00010 -0.00022 2.53898 R9 2.73845 -0.00012 0.00069 -0.00092 -0.00023 2.73822 R10 2.48963 0.00007 -0.00004 0.00012 0.00009 2.48972 R11 2.56697 -0.00003 0.00019 -0.00027 -0.00007 2.56690 R12 2.49300 0.00046 0.00047 -0.00016 0.00031 2.49331 R13 2.45741 0.00025 0.00020 -0.00006 0.00014 2.45755 R14 2.61090 0.00017 0.00030 -0.00022 0.00008 2.61099 R15 2.18709 0.00002 0.00017 -0.00020 -0.00003 2.18706 R16 2.04274 0.00009 0.00005 0.00007 0.00012 2.04286 R17 2.04158 0.00003 -0.00010 0.00016 0.00006 2.04164 R18 2.93226 -0.00002 0.00048 -0.00062 -0.00014 2.93212 R19 2.05929 0.00004 -0.00017 0.00021 0.00004 2.05932 R20 2.05850 -0.00004 -0.00033 0.00035 0.00002 2.05851 R21 2.95303 0.00060 0.00141 -0.00099 0.00042 2.95345 R22 2.88227 0.00006 -0.00005 0.00015 0.00011 2.88238 R23 2.90109 -0.00001 -0.00001 -0.00003 -0.00004 2.90105 R24 2.84705 0.00060 0.00091 -0.00037 0.00054 2.84759 R25 2.06329 -0.00012 -0.00035 0.00035 -0.00000 2.06329 R26 2.06223 -0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06344 -0.00004 -0.00014 0.00011 -0.00002 2.06342 R28 2.06200 0.00004 0.00007 -0.00002 0.00005 2.06204 R29 2.57688 -0.00016 -0.00017 0.00008 -0.00009 2.57679 R30 2.03950 0.00003 0.00005 -0.00003 0.00003 2.03953 R31 2.78470 -0.00003 0.00007 -0.00013 -0.00006 2.78464 R32 2.71011 -0.00008 -0.00034 0.00033 -0.00001 2.71010 R33 2.64366 0.00012 0.00032 -0.00028 0.00004 2.64370 R34 2.64207 0.00017 0.00043 -0.00036 0.00007 2.64214 R35 2.61480 -0.00014 -0.00008 -0.00002 -0.00011 2.61470 R36 2.04826 -0.00000 -0.00010 0.00012 0.00002 2.04829 R37 2.64189 0.00016 0.00032 -0.00024 0.00008 2.64197 R38 2.04773 0.00002 -0.00002 0.00005 0.00003 2.04776 R39 2.64055 0.00009 0.00023 -0.00020 0.00003 2.64058 R40 2.61651 -0.00013 -0.00012 0.00003 -0.00009 2.61642 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 2.63150 0.00002 0.00010 -0.00010 0.00000 2.63151 R44 2.63183 -0.00004 -0.00002 -0.00000 -0.00003 2.63181 R45 2.61452 0.00010 -0.00004 0.00014 0.00010 2.61462 R46 2.04333 -0.00002 0.00004 -0.00008 -0.00004 2.04329 R47 2.61328 0.00003 0.00008 -0.00008 -0.00000 2.61327 R48 2.62503 -0.00001 -0.00012 0.00014 0.00002 2.62505 R49 2.04674 0.00001 0.00004 -0.00005 -0.00000 2.04674 R50 2.61201 -0.00005 0.00008 -0.00015 -0.00007 2.61194 R51 2.04719 0.00000 -0.00004 0.00005 0.00001 2.04721 A1 1.56176 0.00035 0.00048 0.00001 0.00049 1.56225 A2 1.86415 -0.00029 -0.00105 0.00011 -0.00094 1.86321 A3 1.91045 -0.00029 -0.00001 -0.00059 -0.00060 1.90985 A4 2.11133 0.00043 -0.00016 0.00115 0.00100 2.11232 A5 2.26098 -0.00014 0.00013 -0.00050 -0.00036 2.26062 A6 1.78993 0.00062 0.00022 0.00103 0.00125 1.79118 A7 1.78676 0.00047 0.00001 0.00101 0.00102 1.78777 A8 1.96038 0.00020 0.00024 0.00006 0.00030 1.96068 A9 2.00820 -0.00070 -0.00021 -0.00124 -0.00145 2.00675 A10 2.12379 0.00035 0.00009 0.00064 0.00074 2.12453 A11 2.15117 0.00035 0.00012 0.00060 0.00071 2.15188 A12 1.92944 -0.00010 -0.00001 -0.00020 -0.00021 1.92923 A13 2.14614 -0.00008 -0.00032 0.00015 -0.00017 2.14597 A14 2.20756 0.00018 0.00031 0.00008 0.00039 2.20794 A15 1.96819 -0.00028 -0.00026 -0.00028 -0.00054 1.96765 A16 1.89831 0.00006 0.00003 -0.00060 -0.00058 1.89773 A17 1.85519 0.00017 0.00020 0.00082 0.00102 1.85621 A18 1.92755 -0.00002 0.00024 -0.00085 -0.00060 1.92695 A19 1.91517 0.00015 0.00024 0.00053 0.00077 1.91594 A20 1.89696 -0.00007 -0.00048 0.00047 -0.00001 1.89695 A21 1.91441 0.00029 0.00047 0.00028 0.00075 1.91516 A22 1.92426 0.00003 0.00111 -0.00052 0.00059 1.92485 A23 1.86996 -0.00018 -0.00104 0.00079 -0.00025 1.86970 A24 1.91157 -0.00007 0.00052 -0.00050 0.00002 1.91159 A25 1.91527 -0.00036 -0.00110 -0.00002 -0.00112 1.91415 A26 1.92801 0.00028 -0.00000 0.00001 0.00000 1.92802 A27 1.94827 -0.00028 -0.00010 -0.00006 -0.00016 1.94811 A28 1.93145 0.00064 0.00260 -0.00093 0.00167 1.93312 A29 1.88267 -0.00011 -0.00047 -0.00022 -0.00069 1.88198 A30 1.90759 -0.00015 0.00065 -0.00070 -0.00005 1.90753 A31 1.90214 0.00012 -0.00115 0.00074 -0.00041 1.90173 A32 1.89050 -0.00023 -0.00165 0.00125 -0.00040 1.89010 A33 1.92394 -0.00008 0.00035 -0.00064 -0.00029 1.92365 A34 1.92605 -0.00001 -0.00032 0.00037 0.00004 1.92609 A35 1.93341 0.00006 -0.00007 0.00025 0.00018 1.93359 A36 1.89593 0.00004 0.00001 0.00004 0.00004 1.89597 A37 1.89550 0.00001 0.00026 -0.00030 -0.00003 1.89547 A38 1.88806 -0.00002 -0.00023 0.00029 0.00006 1.88812 A39 1.98385 -0.00043 -0.00059 0.00007 -0.00053 1.98332 A40 2.14072 -0.00015 -0.00092 0.00108 0.00017 2.14088 A41 2.15827 0.00058 0.00144 -0.00115 0.00029 2.15855 A42 1.92880 -0.00019 -0.00022 -0.00013 -0.00035 1.92845 A43 2.10931 0.00010 0.00005 0.00010 0.00016 2.10946 A44 2.24489 0.00008 0.00017 -0.00001 0.00016 2.24505 A45 1.98989 0.00007 0.00009 0.00002 0.00011 1.99000 A46 2.08654 -0.00001 0.00009 -0.00011 -0.00002 2.08652 A47 2.20667 -0.00006 -0.00018 0.00011 -0.00008 2.20660 A48 2.11256 -0.00005 -0.00019 0.00010 -0.00009 2.11248 A49 2.09418 -0.00002 -0.00003 0.00003 -0.00000 2.09418 A50 2.07644 0.00007 0.00022 -0.00013 0.00009 2.07653 A51 2.10774 -0.00004 -0.00014 0.00010 -0.00004 2.10770 A52 2.09775 0.00005 0.00030 -0.00024 0.00006 2.09781 A53 2.07757 -0.00001 -0.00016 0.00014 -0.00002 2.07755 A54 2.08967 -0.00005 -0.00029 0.00026 -0.00003 2.08965 A55 2.09948 -0.00001 -0.00029 0.00028 -0.00001 2.09948 A56 2.09399 0.00006 0.00058 -0.00054 0.00003 2.09403 A57 2.09340 -0.00013 -0.00029 0.00017 -0.00013 2.09327 A58 2.09462 0.00003 -0.00033 0.00041 0.00009 2.09470 A59 2.09516 0.00010 0.00062 -0.00058 0.00004 2.09520 A60 2.08991 -0.00005 -0.00047 0.00048 0.00000 2.08991 A61 2.09375 0.00006 0.00058 -0.00056 0.00002 2.09377 A62 2.09953 -0.00001 -0.00011 0.00008 -0.00003 2.09950 A63 2.10741 -0.00003 0.00006 -0.00013 -0.00007 2.10734 A64 2.08358 0.00007 0.00031 -0.00018 0.00013 2.08371 A65 2.09217 -0.00003 -0.00037 0.00031 -0.00006 2.09211 A66 2.10567 0.00009 -0.00000 0.00026 0.00026 2.10593 A67 2.13535 -0.00007 0.00017 -0.00043 -0.00026 2.13510 A68 2.04206 -0.00002 -0.00018 0.00016 -0.00001 2.04205 A69 2.09166 -0.00000 0.00007 -0.00009 -0.00002 2.09164 A70 2.09087 -0.00004 0.00015 -0.00028 -0.00013 2.09074 A71 2.10066 0.00004 -0.00022 0.00037 0.00014 2.10080 A72 2.06801 0.00003 -0.00015 0.00021 0.00005 2.06806 A73 2.07454 0.00001 0.00014 -0.00017 -0.00003 2.07451 A74 2.14064 -0.00004 0.00002 -0.00004 -0.00002 2.14062 A75 2.06130 0.00002 -0.00003 0.00004 0.00002 2.06132 A76 2.09967 -0.00002 0.00018 -0.00022 -0.00004 2.09964 A77 2.12221 -0.00000 -0.00016 0.00018 0.00002 2.12223 A78 2.07938 -0.00001 -0.00003 0.00001 -0.00002 2.07936 A79 2.12246 0.00001 -0.00017 0.00021 0.00004 2.12250 A80 2.08134 0.00000 0.00020 -0.00022 -0.00002 2.08132 A81 2.07820 -0.00008 -0.00006 -0.00011 -0.00016 2.07804 A82 2.05365 0.00003 -0.00008 0.00019 0.00011 2.05376 A83 2.15133 0.00005 0.00014 -0.00008 0.00006 2.15138 A84 3.13652 0.00043 0.00418 0.00403 0.00821 3.14473 A85 3.14211 -0.00001 -0.00069 0.00184 0.00115 3.14326 D1 -0.00175 0.00011 0.00099 0.00262 0.00362 0.00186 D2 3.11201 0.00005 -0.00181 0.00280 0.00098 3.11299 D3 0.00855 -0.00010 -0.00041 -0.00282 -0.00324 0.00531 D4 -3.11410 -0.00003 -0.00046 -0.00079 -0.00125 -3.11535 D5 1.26427 0.00020 0.00186 -0.00018 0.00167 1.26594 D6 -0.84215 0.00008 0.00020 0.00059 0.00079 -0.84136 D7 -2.94096 -0.00017 0.00020 0.00040 0.00060 -2.94036 D8 0.00210 -0.00003 -0.00018 -0.00047 -0.00065 0.00145 D9 3.11519 -0.00001 -0.00125 0.00160 0.00035 3.11554 D10 -0.00258 0.00001 -0.00015 0.00063 0.00047 -0.00210 D11 -3.13362 -0.00002 0.00105 -0.00155 -0.00050 -3.13412 D12 -3.11247 -0.00001 0.00105 -0.00171 -0.00066 -3.11314 D13 0.03967 -0.00005 0.00225 -0.00389 -0.00163 0.03803 D14 -1.56448 -0.00012 -0.00083 -0.00017 -0.00100 -1.56547 D15 2.57437 0.00005 -0.00099 0.00154 0.00055 2.57493 D16 0.53472 0.00002 -0.00054 0.00085 0.00031 0.53503 D17 1.54226 -0.00010 -0.00214 0.00237 0.00023 1.54249 D18 -0.60207 0.00007 -0.00230 0.00407 0.00177 -0.60030 D19 -2.64173 0.00003 -0.00186 0.00339 0.00153 -2.64020 D20 -0.00103 0.00004 0.00046 0.00018 0.00064 -0.00038 D21 3.13422 -0.00001 -0.00016 0.00011 -0.00004 3.13418 D22 -0.00045 -0.00003 -0.00055 0.00017 -0.00038 -0.00082 D23 -3.13558 0.00001 0.00008 0.00024 0.00032 -3.13526 D24 0.00179 0.00001 0.00040 -0.00047 -0.00007 0.00172 D25 3.13238 0.00004 -0.00087 0.00180 0.00093 3.13332 D26 -0.00555 -0.00010 -0.00129 -0.00166 -0.00295 -0.00850 D27 -3.11899 -0.00002 0.00160 -0.00188 -0.00028 -3.11927 D28 0.01251 0.00002 0.00097 -0.00060 0.00037 0.01288 D29 -3.14126 0.00003 0.00062 0.00039 0.00100 -3.14026 D30 0.91508 -0.00001 0.00267 0.00535 0.00802 0.92310 D31 3.02916 0.00017 0.00468 0.00456 0.00924 3.03840 D32 -1.13476 0.00025 0.00431 0.00424 0.00855 -1.12621 D33 3.04300 -0.00014 0.00271 0.00376 0.00646 3.04946 D34 -1.12611 0.00003 0.00471 0.00297 0.00768 -1.11842 D35 0.99316 0.00011 0.00434 0.00264 0.00699 1.00015 D36 -1.14932 -0.00015 0.00242 0.00414 0.00656 -1.14276 D37 0.96476 0.00003 0.00442 0.00336 0.00778 0.97254 D38 3.08403 0.00011 0.00405 0.00303 0.00709 3.09111 D39 -1.05992 0.00014 0.00286 0.00117 0.00403 -1.05589 D40 1.06884 0.00020 0.00545 -0.00042 0.00502 1.07386 D41 3.13405 0.00022 0.00464 0.00043 0.00507 3.13912 D42 3.11515 -0.00020 0.00124 0.00147 0.00271 3.11786 D43 -1.03927 -0.00013 0.00382 -0.00012 0.00370 -1.03557 D44 1.02593 -0.00012 0.00302 0.00074 0.00375 1.02968 D45 1.00358 0.00011 0.00226 0.00183 0.00409 1.00767 D46 3.13234 0.00018 0.00485 0.00023 0.00508 3.13742 D47 -1.08564 0.00020 0.00404 0.00109 0.00513 -1.08051 D48 -0.01718 0.00012 0.00775 -0.00136 0.00640 -0.01079 D49 3.14013 0.00018 0.00818 -0.00101 0.00716 -3.13590 D50 2.06022 0.00017 0.00711 -0.00058 0.00653 2.06675 D51 -1.06566 0.00023 0.00753 -0.00023 0.00730 -1.05836 D52 -2.11360 0.00003 0.00704 -0.00121 0.00583 -2.10777 D53 1.04371 0.00010 0.00747 -0.00087 0.00660 1.05030 D54 1.00241 0.00025 0.00304 -0.00265 0.00040 1.00281 D55 3.09664 0.00023 0.00307 -0.00278 0.00029 3.09693 D56 -1.09603 0.00025 0.00253 -0.00202 0.00051 -1.09551 D57 -1.14004 -0.00027 -0.00063 -0.00094 -0.00157 -1.14162 D58 0.95419 -0.00028 -0.00061 -0.00107 -0.00168 0.95251 D59 3.04470 -0.00027 -0.00115 -0.00031 -0.00146 3.04325 D60 3.08011 0.00002 0.00166 -0.00247 -0.00082 3.07929 D61 -1.10885 0.00001 0.00168 -0.00260 -0.00092 -1.10977 D62 0.98167 0.00002 0.00114 -0.00184 -0.00070 0.98096 D63 2.39605 0.00004 0.00181 -0.00454 -0.00273 2.39332 D64 -0.77617 -0.00004 -0.00132 -0.00433 -0.00564 -0.78181 D65 -1.73468 0.00001 0.00386 -0.00571 -0.00185 -1.73653 D66 1.37629 -0.00007 0.00074 -0.00550 -0.00477 1.37152 D67 0.33562 -0.00006 0.00189 -0.00450 -0.00261 0.33301 D68 -2.83660 -0.00014 -0.00124 -0.00428 -0.00553 -2.84213 D69 -0.01356 0.00007 -0.00020 0.00255 0.00235 -0.01121 D70 3.14119 0.00006 0.00018 0.00149 0.00167 -3.14032 D71 3.10722 -0.00001 -0.00016 0.00032 0.00016 3.10738 D72 -0.02121 -0.00001 0.00022 -0.00074 -0.00052 -0.02173 D73 2.84229 -0.00001 -0.00016 -0.00031 -0.00047 2.84182 D74 -0.30103 -0.00001 -0.00017 -0.00032 -0.00049 -0.30152 D75 -0.31313 -0.00000 -0.00055 0.00080 0.00025 -0.31288 D76 2.82674 -0.00000 -0.00057 0.00079 0.00022 2.82696 D77 3.12955 -0.00000 0.00014 -0.00018 -0.00003 3.12951 D78 -0.02985 0.00000 0.00049 -0.00056 -0.00007 -0.02992 D79 -0.01034 0.00000 0.00016 -0.00017 -0.00001 -0.01034 D80 3.11345 0.00000 0.00051 -0.00055 -0.00004 3.11341 D81 -3.13268 0.00000 -0.00017 0.00017 0.00000 -3.13267 D82 0.00120 -0.00001 -0.00051 0.00042 -0.00009 0.00111 D83 0.00723 -0.00000 -0.00018 0.00016 -0.00002 0.00720 D84 3.14111 -0.00001 -0.00053 0.00041 -0.00012 3.14099 D85 0.00653 0.00000 0.00001 0.00001 0.00002 0.00655 D86 3.13895 0.00000 0.00013 -0.00010 0.00003 3.13898 D87 -3.11746 -0.00000 -0.00034 0.00039 0.00005 -3.11741 D88 0.01496 0.00000 -0.00022 0.00029 0.00006 0.01502 D89 3.13843 0.00001 -0.00008 0.00015 0.00007 3.13850 D90 0.00050 -0.00000 -0.00016 0.00015 -0.00001 0.00049 D91 0.00597 0.00000 -0.00019 0.00025 0.00006 0.00603 D92 -3.13195 -0.00000 -0.00027 0.00025 -0.00002 -3.13197 D93 -3.14149 -0.00001 0.00005 -0.00015 -0.00010 -3.14159 D94 0.00328 -0.00000 0.00029 -0.00030 -0.00002 0.00326 D95 -0.00356 -0.00000 0.00013 -0.00016 -0.00002 -0.00359 D96 3.14120 0.00001 0.00036 -0.00031 0.00006 3.14126 D97 -0.00036 0.00000 0.00004 -0.00000 0.00004 -0.00033 D98 -3.13421 0.00001 0.00038 -0.00025 0.00014 -3.13407 D99 3.13805 -0.00000 -0.00019 0.00015 -0.00005 3.13800 D100 0.00420 0.00000 0.00015 -0.00010 0.00005 0.00426 D101 -3.12604 0.00000 0.00016 -0.00018 -0.00002 -3.12607 D102 0.01494 0.00004 0.00102 -0.00076 0.00027 0.01520 D103 0.00065 -0.00006 -0.00024 -0.00051 -0.00075 -0.00011 D104 -3.14156 -0.00002 0.00062 -0.00108 -0.00046 3.14116 D105 -0.01301 0.00007 0.00125 -0.00106 0.00019 -0.01282 D106 3.12626 -0.00001 -0.00042 0.00035 -0.00007 3.12619 D107 -3.13943 0.00013 0.00166 -0.00074 0.00092 -3.13850 D108 -0.00016 0.00005 -0.00001 0.00068 0.00066 0.00051 D109 3.14082 0.00002 0.00007 0.00016 0.00022 3.14104 D110 -0.00075 0.00003 0.00025 0.00018 0.00042 -0.00033 D111 -0.00016 -0.00001 -0.00080 0.00074 -0.00007 -0.00022 D112 3.14146 -0.00000 -0.00062 0.00076 0.00013 3.14159 D113 -3.14125 0.00002 0.00020 0.00006 0.00025 -3.14100 D114 0.00028 -0.00000 0.00003 0.00007 0.00010 0.00037 D115 0.00032 0.00001 0.00002 0.00004 0.00005 0.00037 D116 -3.14134 -0.00001 -0.00015 0.00005 -0.00010 -3.14144 D117 0.00018 -0.00002 -0.00027 0.00010 -0.00016 0.00002 D118 -3.14081 -0.00004 -0.00055 0.00031 -0.00024 -3.14105 D119 -3.14135 -0.00000 -0.00009 0.00009 -0.00000 -3.14135 D120 0.00085 -0.00002 -0.00038 0.00030 -0.00008 0.00077 D121 3.13904 -0.00009 -0.00138 0.00091 -0.00046 3.13858 D122 -0.00026 -0.00000 0.00027 -0.00048 -0.00021 -0.00047 D123 -0.00314 -0.00008 -0.00110 0.00071 -0.00039 -0.00353 D124 3.14074 0.00001 0.00055 -0.00068 -0.00013 3.14061 Item Value Threshold Converged? Maximum Force 0.000699 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.061211 0.000006 NO RMS Displacement 0.012050 0.000004 NO Predicted change in Energy=-1.526557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980562 7.916847 6.669207 2 9 0 -1.991725 10.819398 2.822452 3 9 0 2.364903 9.379942 -0.056452 4 8 0 1.083350 8.418365 4.467409 5 7 0 1.127229 11.193938 5.091884 6 7 0 2.138650 10.915508 5.945603 7 7 0 2.712958 12.608731 4.568830 8 7 0 -0.492051 7.383164 6.489589 9 7 0 3.773932 4.263486 11.990638 10 6 0 3.061429 11.787251 5.592959 11 6 0 1.490945 12.202309 4.281898 12 6 0 -0.102261 10.427506 5.115255 13 6 0 -0.056379 9.191512 4.178395 14 6 0 -1.352414 8.340025 4.373134 15 6 0 -1.372471 7.119497 3.442190 16 6 0 -1.478553 7.878460 5.802026 17 6 0 -2.195365 7.221688 8.030607 18 6 0 -0.874828 7.010943 7.763935 19 6 0 2.987887 4.730999 11.281408 20 6 0 0.121471 6.430804 8.681664 21 6 0 -0.115055 6.371736 10.059245 22 6 0 0.818295 5.812882 10.914229 23 6 0 2.015717 5.307756 10.398832 24 6 0 2.267199 5.368541 9.025656 25 6 0 1.324671 5.926571 8.178768 26 6 0 0.067695 9.650135 2.728988 27 6 0 1.176825 9.296649 1.964773 28 6 0 1.280865 9.737334 0.657368 29 6 0 0.317817 10.528159 0.057780 30 6 0 -0.793850 10.888207 0.808921 31 6 0 -0.895277 10.447106 2.114893 32 1 0 4.017412 11.837620 6.095152 33 1 0 0.842159 12.605800 3.518017 34 1 0 0.914552 7.976450 5.322513 35 1 0 -2.208660 8.976774 4.141788 36 1 0 -2.745994 6.992792 8.930185 37 1 0 -1.029571 6.780405 10.473372 38 1 0 0.628261 5.773278 11.980331 39 1 0 3.195975 4.976861 8.627611 40 1 0 1.514420 5.968387 7.113506 41 1 0 1.952267 8.679310 2.396869 42 1 0 0.437959 10.851642 -0.968867 43 1 0 -1.582579 11.505391 0.395878 44 1 0 -0.928346 11.082658 4.839743 45 1 0 -0.242328 10.103771 6.145882 46 1 0 -0.490100 6.500472 3.612876 47 1 0 -2.263267 6.515599 3.626759 48 1 0 -1.382569 7.430352 2.396267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919363 0.000000 3 F 8.714880 5.416671 0.000000 4 O 4.649173 4.234020 4.799201 0.000000 5 N 5.486458 3.875368 5.597123 2.845295 0.000000 6 N 5.976780 5.179122 6.199501 3.087788 1.352528 7 N 7.670823 5.327813 5.651500 4.497230 2.188552 8 N 2.551424 5.244485 7.416195 2.764550 4.370086 9 N 9.342797 12.660111 13.164188 9.005622 10.130597 10 C 7.255618 5.843528 6.180302 4.065593 2.084281 11 C 6.637681 4.021370 5.248889 3.810352 1.343570 12 C 4.123444 2.996765 5.825019 2.421162 1.449003 13 C 4.047192 2.869522 4.881807 1.407220 2.499020 14 C 2.846383 2.993429 5.875466 2.438846 3.848383 15 C 3.692609 3.802212 5.596255 2.961281 5.056784 16 C 1.734793 4.217858 7.165777 2.938715 4.276307 17 C 1.718485 6.333235 9.531770 4.987824 5.954368 18 C 2.540316 6.337984 8.790134 4.084407 5.352153 19 C 8.188065 11.550718 12.269794 7.978378 9.140122 20 C 3.985086 7.619430 9.491315 4.757683 6.048596 21 C 4.700091 8.699124 10.840979 6.074002 7.033604 22 C 6.072741 9.921606 11.639233 6.958468 7.934161 23 C 6.758717 10.190158 11.225755 6.762172 7.974976 24 C 6.291717 9.291394 9.929026 5.610752 7.121049 25 C 4.977449 7.976739 8.990367 4.476769 6.108437 26 C 5.274607 2.370046 3.620614 2.360279 3.014833 27 C 6.428018 3.618575 2.346021 2.653923 3.658004 28 C 7.590530 4.070417 1.346256 4.036720 4.670143 29 C 7.836404 3.614169 2.349896 4.947939 5.142044 30 C 6.924857 2.343917 3.605753 4.796721 4.704019 31 C 5.611809 1.356996 4.059846 3.683081 3.675700 32 H 8.041992 6.917880 6.827386 4.790571 3.126344 33 H 6.821252 3.421395 5.049925 4.300480 2.133466 34 H 4.121777 4.772746 5.745135 0.977234 3.232747 35 H 2.847301 2.276614 6.221354 3.354874 4.116632 36 H 2.453756 7.246809 10.610343 6.050826 6.883607 37 H 4.423746 8.704928 11.364736 6.574111 7.286390 38 H 6.769529 10.779350 12.684955 7.977943 8.779705 39 H 7.115368 9.733824 9.771936 5.797794 7.445342 40 H 4.919223 7.364679 7.985632 3.631810 5.616339 41 H 6.570162 4.507346 2.584557 2.260586 3.777188 42 H 8.867891 4.503165 2.590659 5.990865 6.109416 43 H 7.361160 2.554652 4.506079 5.763183 5.430703 44 H 4.192957 2.295549 6.141454 3.359168 2.073969 45 H 3.543223 3.823310 6.766869 2.723102 2.043297 46 H 4.189234 4.640341 5.468669 2.623792 5.179946 47 H 3.425566 4.386722 6.571945 3.940439 5.960614 48 H 4.587840 3.469631 4.884698 3.368465 5.265930 6 7 8 9 10 6 N 0.000000 7 N 2.256621 0.000000 8 N 4.437788 6.424014 0.000000 9 N 9.135972 11.218378 7.628404 0.000000 10 C 1.317504 1.358345 5.729498 9.901767 0.000000 11 C 2.200749 1.319403 5.659535 11.298744 2.087481 12 C 2.439119 3.603024 3.362848 10.014534 3.476498 13 C 3.303534 4.415773 2.966740 9.999393 4.296461 14 C 4.614466 5.898084 2.476932 10.046092 5.731784 15 C 5.744975 6.934820 3.182970 10.378739 6.787724 16 C 4.725296 6.439332 1.300479 8.885693 5.994480 17 C 6.064259 8.068195 2.302627 7.750181 7.377017 18 C 5.256711 7.376730 1.381675 6.857442 6.558992 19 C 8.212196 10.353403 6.488874 1.157343 9.063915 20 C 5.627398 7.861170 2.467507 5.383962 6.846530 21 C 6.530475 8.777381 3.729284 4.826926 7.704905 22 C 7.243436 9.488804 4.874447 3.506434 8.309070 23 C 7.161930 9.369061 5.087082 2.591460 8.134727 24 C 6.346029 8.513656 4.254856 3.504641 7.322161 25 C 5.526217 7.720768 2.876712 4.826498 6.637040 26 C 4.029470 4.374440 4.426577 11.337122 4.661764 27 C 4.403728 4.484496 5.188500 11.515019 4.787334 28 C 5.485373 5.059184 6.534535 12.830487 5.633172 29 C 6.175106 5.514984 7.205210 13.913445 6.304834 30 C 5.914880 5.421699 6.681796 13.776152 6.209548 31 C 4.909018 4.869681 5.356146 12.552650 5.435850 32 H 2.098190 2.150783 6.350828 9.601226 1.081035 33 H 3.229729 2.145718 6.155183 12.246419 3.146517 34 H 3.244182 5.025966 1.921610 8.150217 4.382286 35 H 5.090338 6.131542 3.316400 10.936678 6.146423 36 H 6.939393 8.964393 3.345020 7.702267 8.237116 37 H 6.901984 9.101622 4.064822 5.631219 8.100816 38 H 8.071043 10.295616 5.830530 3.489244 9.104213 39 H 6.601411 8.657508 4.895198 3.486100 7.457119 40 H 5.121295 7.211521 2.533138 5.639016 6.210030 41 H 4.198670 4.553725 4.940146 10.717200 4.593966 42 H 7.120837 6.239316 8.277912 14.915806 7.128500 43 H 6.707828 6.089543 7.437427 14.682502 6.975379 44 H 3.264556 3.957447 4.074138 10.942934 4.120933 45 H 2.523506 4.182778 2.753580 9.186972 3.748952 46 H 5.643091 6.963063 3.009090 9.662969 6.669641 47 H 6.641770 7.923167 3.476445 10.558137 7.746525 48 H 6.094512 6.950466 4.189335 11.343301 6.996465 11 12 13 14 15 11 C 0.000000 12 C 2.526404 0.000000 13 C 3.386713 1.551610 0.000000 14 C 4.796900 2.543856 1.562901 0.000000 15 C 5.894000 3.918610 2.562682 1.535170 0.000000 16 C 5.461170 2.977158 2.526432 1.506880 2.481150 17 C 7.242120 4.812238 4.826490 3.916422 4.662743 18 C 6.683693 4.391500 4.275609 3.673157 4.351656 19 C 10.346712 8.945426 8.922809 8.921185 9.282833 20 C 7.385369 5.361246 5.285127 4.937701 5.491652 21 C 8.363765 6.394722 6.522191 6.143052 6.776847 22 C 9.233908 7.467950 7.586280 7.340596 7.895445 23 C 9.231854 7.655968 7.620431 7.539761 7.947143 24 C 8.355010 6.818995 6.596215 6.601309 6.891163 25 C 7.389055 5.628469 5.345103 5.241603 5.579679 26 C 3.309194 2.515444 1.525290 2.536988 2.997809 27 C 3.729692 3.583356 2.536133 3.621102 3.663558 28 C 4.388331 4.718277 3.805756 4.763775 4.652795 29 C 4.692780 5.075890 4.348117 5.118582 5.092178 30 C 4.359899 4.385779 3.843956 4.416881 4.633798 31 C 3.670246 3.103456 2.557012 3.122245 3.614196 32 H 3.131122 4.463218 5.222223 6.635778 7.638699 33 H 1.080389 2.861479 3.591773 4.872803 5.916913 34 H 4.390102 2.661680 1.930826 2.484481 3.082281 35 H 4.910274 2.736637 2.163277 1.091846 2.153631 36 H 8.166841 5.774104 5.886247 4.952153 5.658684 37 H 8.607229 6.547569 6.810820 6.304724 7.047700 38 H 10.066903 8.326149 8.545364 8.269263 8.872152 39 H 8.602293 7.274925 6.938055 7.078085 7.235342 40 H 6.846922 5.146883 4.633661 4.620935 4.810171 41 H 4.022148 3.829739 2.733285 3.865444 3.818324 42 H 5.523007 6.122767 5.430903 6.168519 6.055080 43 H 5.003339 5.062184 4.689431 5.088328 5.344177 44 H 2.723560 1.089747 2.184981 2.814177 4.225760 45 H 3.298869 1.089318 2.176648 2.736005 4.182471 46 H 6.073144 4.222459 2.783814 2.169225 1.091286 47 H 6.845582 4.710477 3.512146 2.171465 1.091915 48 H 5.880839 4.244411 2.834862 2.176331 1.091186 16 17 18 19 20 16 C 0.000000 17 C 2.431408 0.000000 18 C 2.228487 1.363578 0.000000 19 C 7.738167 6.605857 5.700117 0.000000 20 C 3.598346 2.533200 1.473567 4.226624 0.000000 21 C 4.717336 3.027455 2.500858 3.716712 1.398987 22 C 5.973001 4.402517 3.771786 2.452024 2.419037 23 C 6.320527 5.196618 4.266003 1.434121 2.792503 24 C 5.542755 4.933432 3.763211 2.452401 2.418859 25 C 4.161350 3.753656 2.487116 3.717803 1.398158 26 C 3.869531 6.255074 5.762323 10.289281 6.767668 27 C 4.877172 7.243720 6.562318 10.532084 7.378581 28 C 6.126770 8.530962 7.910975 11.867921 8.755950 29 C 6.576034 8.989706 8.554416 12.911474 9.549777 30 C 5.870136 8.219511 7.963163 12.723433 9.093203 31 C 4.531347 6.862159 6.612058 11.479453 7.764467 32 H 6.779859 7.978184 7.072175 8.857835 7.148570 33 H 5.740221 7.653671 7.230373 11.264407 8.081659 34 H 2.442639 4.192257 3.177204 7.095075 3.781784 35 H 2.120316 4.266547 4.331691 9.798208 5.702802 36 H 3.489440 1.079270 2.204933 6.597071 2.932567 37 H 4.819624 2.742427 2.723626 4.581808 2.158087 38 H 6.858710 5.066662 4.644253 2.672578 3.401526 39 H 6.185015 5.870452 4.631940 2.673273 3.401389 40 H 3.785002 4.021734 2.686724 4.590604 2.147849 41 H 4.899692 7.146085 6.291369 9.777357 6.921434 42 H 7.639229 10.054924 9.629964 13.929596 10.619638 43 H 6.510906 8.775803 8.659633 13.611625 9.864556 44 H 3.390516 5.166628 5.013245 9.857763 6.123905 45 H 2.568754 3.958908 3.547357 8.103987 4.478083 46 H 2.769165 4.790035 4.199987 8.604291 5.106025 47 H 2.684205 4.460611 4.391965 9.452675 5.589833 48 H 3.436453 5.696487 5.407917 10.263192 6.539682 21 22 23 24 25 21 C 0.000000 22 C 1.383639 0.000000 23 C 2.405735 1.398073 0.000000 24 C 2.783853 2.421461 1.397337 0.000000 25 C 2.409809 2.784258 2.406067 1.384549 0.000000 26 C 8.032058 9.071167 9.026491 7.925773 6.719004 27 C 8.703134 9.610304 9.367409 8.153221 7.070574 28 C 10.083211 10.991747 10.726476 9.491441 8.431803 29 C 10.839398 11.846806 11.707810 10.528273 9.388227 30 C 10.316384 11.422574 11.445588 10.361055 9.133489 31 C 8.962708 10.091614 10.174009 9.140663 7.882512 32 H 7.916262 8.351965 8.072643 7.314375 6.821496 33 H 9.086665 10.042323 10.098727 9.205582 8.158892 34 H 5.106057 5.996463 5.839820 4.726955 3.539547 35 H 6.796007 8.064653 8.393906 7.543529 6.171335 36 H 2.929561 4.246501 5.260244 5.270617 4.274549 37 H 1.083906 2.131916 3.383495 3.867549 3.396572 38 H 2.145050 1.083630 2.154735 3.402945 3.867863 39 H 3.867579 3.403075 2.154002 1.083733 2.145970 40 H 3.390466 3.867075 3.388377 2.140750 1.082837 41 H 8.265031 9.058020 8.683479 7.416279 6.434424 42 H 11.916150 12.912851 12.745531 11.545605 10.426975 43 H 11.040322 12.198548 12.305182 11.267422 10.007433 44 H 7.077954 8.229257 8.539348 7.770746 6.542966 45 H 5.409131 6.501829 6.796184 6.083850 4.902766 46 H 6.458553 7.449459 7.331500 6.179171 4.946729 47 H 6.783243 7.943365 8.101207 7.140655 5.825894 48 H 7.838909 8.945148 8.949570 7.843511 6.559559 26 27 28 29 30 26 C 0.000000 27 C 1.392533 0.000000 28 C 2.402290 1.383596 0.000000 29 C 2.822914 2.427166 1.382884 0.000000 30 C 2.441668 2.784351 2.377376 1.389119 0.000000 31 C 1.392692 2.374804 2.713623 2.389536 1.382180 32 H 5.631733 5.620098 6.439673 7.200802 7.210677 33 H 3.155680 3.670838 4.074785 4.069984 3.600813 34 H 3.200744 3.617476 4.999848 5.880879 5.636443 35 H 2.762464 4.037725 4.989632 5.046683 4.094297 36 H 7.309798 8.319448 9.601438 10.030221 9.216293 37 H 8.331555 9.143080 10.508829 11.151039 10.503867 38 H 10.046471 10.631390 12.014538 12.839489 12.368722 39 H 8.149808 8.193347 9.479163 10.608614 10.582751 40 H 5.905275 6.140093 7.479387 8.485673 8.323493 41 H 2.145791 1.081260 2.143842 3.400148 3.865484 42 H 3.905746 3.401495 2.144018 1.083088 2.163150 43 H 3.407167 3.867077 3.375457 2.163516 1.083335 44 H 2.738523 3.985854 4.917598 4.972682 4.037751 45 H 3.460789 4.488553 5.707729 6.128528 5.422423 46 H 3.318549 3.648764 4.727432 5.432651 5.215999 47 H 4.008078 4.725534 5.635401 5.958209 5.405470 48 H 2.672340 3.196834 3.929353 4.237481 3.850068 31 32 33 34 35 31 C 0.000000 32 H 6.473833 0.000000 33 H 3.106027 4.161004 0.000000 34 H 4.434913 5.013317 4.969138 0.000000 35 H 2.827571 7.124889 4.781884 3.485572 0.000000 36 H 7.861656 8.789393 8.583255 5.232826 5.210917 37 H 9.128357 8.379515 9.263669 5.633958 6.804648 38 H 11.022373 9.104829 10.878412 7.018722 8.930468 39 H 9.438083 7.359220 9.478877 5.012593 8.082821 40 H 7.131038 6.461417 7.578570 2.756775 5.634077 41 H 3.363498 5.283658 4.231623 3.182807 4.521786 42 H 3.383894 7.980288 4.834519 6.933638 6.052976 43 H 2.132455 7.996999 4.103414 6.554451 4.562645 44 H 2.798184 5.158152 2.683582 3.643881 2.561463 45 H 4.097938 4.599368 3.787074 2.557695 3.025388 46 H 4.240759 7.413805 6.249715 2.659778 3.060273 47 H 4.428757 8.594405 6.837108 3.886927 2.515079 48 H 3.068783 7.890852 5.743954 3.760040 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.317896 0.000000 38 H 4.709161 2.456347 0.000000 39 H 6.281920 4.951247 4.297460 0.000000 40 H 4.743506 4.291849 4.950690 2.470479 0.000000 41 H 8.222057 8.816297 10.101522 7.353712 5.457791 42 H 11.091416 12.233292 13.910705 11.584994 9.504194 43 H 9.723759 11.143931 13.112760 11.541998 9.239932 44 H 6.063214 7.089245 9.033301 8.284849 6.106789 45 H 4.868149 5.512865 7.317916 6.653278 4.596070 46 H 5.797000 6.887365 8.473125 6.407504 4.068860 47 H 5.346687 6.961913 8.870971 7.561716 5.169890 48 H 6.688981 8.110897 9.931948 8.112479 5.725576 41 42 43 44 45 41 H 0.000000 42 H 4.282562 0.000000 43 H 4.948317 2.524379 0.000000 44 H 4.476790 5.971609 4.511615 0.000000 45 H 4.571699 7.186219 6.068225 1.770547 0.000000 46 H 3.491585 6.386418 6.049116 4.763790 4.411493 47 H 4.895407 6.871512 5.983307 4.910334 4.827541 48 H 3.561043 5.132609 4.543953 4.417719 4.744147 46 47 48 46 H 0.000000 47 H 1.773287 0.000000 48 H 1.772375 1.768195 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299530 0.0725101 0.0654763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6465999999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.008145 0.001779 -0.001765 Rot= 1.000000 -0.000036 -0.000072 0.000193 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3133 1505. Error on total polarization charges = 0.01066 SCF Done: E(RCAM-B3LYP) = -1794.77770397 A.U. after 9 cycles NFock= 9 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 0.000099193 0.000114279 0.000104840 2 9 -0.000008365 0.000036110 -0.000005261 3 9 -0.000038133 0.000015981 0.000028109 4 8 -0.000021444 0.000020256 0.000004693 5 7 0.000003563 -0.000149609 -0.000028323 6 7 -0.000003976 0.000073704 -0.000107834 7 7 -0.000040686 -0.000042547 0.000033915 8 7 0.000134068 0.000000198 0.000016630 9 7 -0.000014260 0.000040058 0.000154433 10 6 0.000158882 0.000009064 0.000079834 11 6 -0.000033891 0.000109663 -0.000025175 12 6 -0.000034906 0.000157592 0.000062163 13 6 0.000130944 -0.000097865 0.000094208 14 6 -0.000076306 -0.000053423 0.000002102 15 6 0.000009544 0.000001304 -0.000027782 16 6 -0.000173605 -0.000076643 -0.000037087 17 6 -0.000047693 -0.000121826 0.000024466 18 6 -0.000052573 0.000117708 -0.000026093 19 6 0.000034120 -0.000085056 -0.000337149 20 6 -0.000052286 0.000027239 0.000010715 21 6 -0.000031602 -0.000001339 0.000127197 22 6 -0.000119293 0.000058235 0.000030145 23 6 -0.000022158 0.000043681 0.000124341 24 6 0.000057837 -0.000009857 -0.000085883 25 6 0.000122557 -0.000056277 -0.000026173 26 6 0.000048155 0.000045868 0.000007193 27 6 -0.000019852 0.000007417 0.000011415 28 6 0.000089714 -0.000040329 -0.000094099 29 6 -0.000057197 0.000034832 0.000059588 30 6 -0.000013700 0.000013962 -0.000003596 31 6 0.000016284 -0.000047650 -0.000088579 32 1 0.000009708 -0.000005146 0.000012136 33 1 -0.000003829 -0.000036063 0.000007195 34 1 -0.000044118 0.000012955 -0.000065108 35 1 0.000017759 -0.000082490 0.000011148 36 1 -0.000016365 -0.000021206 0.000004079 37 1 0.000010084 -0.000013604 0.000012089 38 1 -0.000032945 0.000011897 0.000007392 39 1 0.000015524 -0.000005520 -0.000032650 40 1 0.000019539 -0.000012260 0.000005996 41 1 -0.000009925 -0.000005534 0.000007535 42 1 0.000004503 -0.000000112 -0.000009770 43 1 0.000005009 0.000000272 -0.000002302 44 1 0.000004114 -0.000055559 0.000027940 45 1 -0.000046285 0.000025484 -0.000036520 46 1 -0.000000926 0.000006796 0.000008294 47 1 0.000028280 0.000031261 -0.000005348 48 1 -0.000003062 0.000004097 -0.000035059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337149 RMS 0.000064704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301234 RMS 0.000042387 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= -1.41D-05 DEPred=-1.53D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 3.3453D-01 1.0515D-01 Trust test= 9.25D-01 RLast= 3.50D-02 DXMaxT set to 1.99D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00302 0.00504 0.00742 0.00819 Eigenvalues --- 0.01083 0.01115 0.01283 0.01491 0.01598 Eigenvalues --- 0.01658 0.01790 0.01811 0.01991 0.02066 Eigenvalues --- 0.02126 0.02134 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 0.02282 Eigenvalues --- 0.02297 0.02302 0.02387 0.02458 0.02500 Eigenvalues --- 0.02558 0.02870 0.03497 0.04430 0.04722 Eigenvalues --- 0.05103 0.05401 0.05489 0.05584 0.05612 Eigenvalues --- 0.05879 0.06869 0.08028 0.09573 0.12719 Eigenvalues --- 0.15678 0.15922 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16062 0.16344 0.17578 Eigenvalues --- 0.18533 0.18986 0.20784 0.21913 0.22017 Eigenvalues --- 0.22368 0.22871 0.23033 0.23548 0.23662 Eigenvalues --- 0.23788 0.24104 0.24556 0.24899 0.24992 Eigenvalues --- 0.24999 0.24999 0.25153 0.25183 0.25306 Eigenvalues --- 0.26421 0.27753 0.28971 0.29500 0.29967 Eigenvalues --- 0.30611 0.32018 0.33019 0.34564 0.34644 Eigenvalues --- 0.34702 0.34713 0.34934 0.35004 0.35311 Eigenvalues --- 0.35465 0.35531 0.35537 0.35577 0.35619 Eigenvalues --- 0.35649 0.35831 0.35920 0.36037 0.36131 Eigenvalues --- 0.38208 0.39910 0.40367 0.42174 0.42795 Eigenvalues --- 0.43402 0.43440 0.43950 0.46064 0.46719 Eigenvalues --- 0.46949 0.47084 0.47205 0.47298 0.47439 Eigenvalues --- 0.48209 0.48547 0.48620 0.50433 0.52215 Eigenvalues --- 0.52535 0.53293 0.54072 0.55958 0.60067 Eigenvalues --- 0.63995 0.65025 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.50775825D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20398 -0.20945 0.17002 -0.06487 -0.03646 RFO-DIIS coefs: -0.04564 -0.01758 Iteration 1 RMS(Cart)= 0.00485132 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27828 0.00002 -0.00025 0.00004 -0.00021 3.27807 R2 3.24747 -0.00002 0.00003 0.00003 0.00006 3.24753 R3 2.56435 0.00001 -0.00000 0.00015 0.00015 2.56450 R4 2.54406 -0.00005 0.00008 -0.00033 -0.00025 2.54380 R5 2.65926 -0.00008 0.00007 -0.00052 -0.00046 2.65880 R6 1.84670 -0.00006 0.00018 -0.00025 -0.00006 1.84664 R7 2.55591 0.00002 -0.00010 0.00012 0.00003 2.55593 R8 2.53898 0.00003 -0.00001 0.00009 0.00008 2.53906 R9 2.73822 0.00005 -0.00001 -0.00025 -0.00027 2.73795 R10 2.48972 0.00002 0.00003 0.00005 0.00008 2.48980 R11 2.56690 0.00002 -0.00005 -0.00004 -0.00009 2.56681 R12 2.49331 0.00005 -0.00004 0.00001 -0.00003 2.49328 R13 2.45755 0.00006 0.00009 0.00002 0.00011 2.45766 R14 2.61099 0.00003 -0.00003 -0.00000 -0.00004 2.61095 R15 2.18706 0.00007 -0.00002 -0.00002 -0.00005 2.18701 R16 2.04286 0.00001 -0.00002 0.00006 0.00004 2.04290 R17 2.04164 -0.00002 0.00001 0.00002 0.00003 2.04167 R18 2.93212 0.00008 -0.00013 0.00011 -0.00002 2.93209 R19 2.05932 -0.00004 0.00008 -0.00006 0.00003 2.05935 R20 2.05851 -0.00004 0.00004 0.00001 0.00005 2.05856 R21 2.95345 0.00012 0.00013 0.00006 0.00019 2.95365 R22 2.88238 0.00011 -0.00014 0.00037 0.00023 2.88261 R23 2.90105 0.00000 0.00003 -0.00002 0.00001 2.90106 R24 2.84759 0.00008 0.00007 0.00012 0.00019 2.84778 R25 2.06329 -0.00006 -0.00000 -0.00002 -0.00002 2.06327 R26 2.06223 -0.00000 0.00001 -0.00002 -0.00001 2.06222 R27 2.06342 -0.00004 0.00004 -0.00007 -0.00003 2.06339 R28 2.06204 0.00003 -0.00003 0.00009 0.00006 2.06211 R29 2.57679 -0.00001 -0.00001 0.00001 -0.00001 2.57678 R30 2.03953 0.00002 -0.00002 0.00003 0.00002 2.03954 R31 2.78464 -0.00001 0.00000 -0.00007 -0.00006 2.78457 R32 2.71010 -0.00008 0.00007 -0.00007 0.00000 2.71010 R33 2.64370 0.00009 -0.00006 0.00008 0.00002 2.64372 R34 2.64214 0.00014 -0.00009 0.00015 0.00006 2.64219 R35 2.61470 -0.00008 0.00004 -0.00016 -0.00012 2.61458 R36 2.04829 -0.00001 0.00001 0.00002 0.00003 2.04832 R37 2.64197 0.00014 -0.00009 0.00020 0.00011 2.64209 R38 2.04776 0.00001 -0.00001 0.00005 0.00004 2.04781 R39 2.64058 0.00006 -0.00005 0.00005 0.00000 2.64059 R40 2.61642 -0.00008 0.00005 -0.00015 -0.00010 2.61632 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 2.63151 0.00001 -0.00005 0.00000 -0.00005 2.63146 R44 2.63181 0.00005 0.00002 0.00007 0.00009 2.63190 R45 2.61462 0.00005 -0.00003 0.00015 0.00012 2.61474 R46 2.04329 -0.00000 0.00001 -0.00003 -0.00002 2.04326 R47 2.61327 0.00003 -0.00005 0.00005 -0.00001 2.61327 R48 2.62505 -0.00004 0.00006 -0.00004 0.00002 2.62507 R49 2.04674 0.00001 -0.00002 0.00001 -0.00000 2.04674 R50 2.61194 -0.00002 -0.00001 -0.00008 -0.00010 2.61184 R51 2.04721 -0.00000 0.00001 0.00001 0.00002 2.04722 A1 1.56225 0.00006 0.00006 0.00020 0.00025 1.56250 A2 1.86321 -0.00008 0.00018 -0.00052 -0.00033 1.86288 A3 1.90985 -0.00006 0.00017 -0.00049 -0.00032 1.90952 A4 2.11232 0.00006 0.00020 0.00051 0.00071 2.11304 A5 2.26062 -0.00000 -0.00035 0.00001 -0.00034 2.26028 A6 1.79118 0.00011 -0.00031 0.00089 0.00058 1.79176 A7 1.78777 0.00007 -0.00023 0.00073 0.00051 1.78828 A8 1.96068 -0.00004 0.00014 -0.00008 0.00006 1.96073 A9 2.00675 -0.00011 0.00033 -0.00100 -0.00067 2.00608 A10 2.12453 0.00005 -0.00019 0.00048 0.00029 2.12482 A11 2.15188 0.00006 -0.00014 0.00052 0.00037 2.15226 A12 1.92923 -0.00001 0.00004 -0.00013 -0.00009 1.92913 A13 2.14597 -0.00002 0.00012 -0.00014 -0.00002 2.14595 A14 2.20794 0.00004 -0.00015 0.00027 0.00012 2.20806 A15 1.96765 -0.00006 0.00024 -0.00037 -0.00013 1.96752 A16 1.89773 0.00004 -0.00035 0.00022 -0.00013 1.89760 A17 1.85621 0.00004 0.00006 0.00048 0.00054 1.85675 A18 1.92695 0.00001 -0.00005 -0.00029 -0.00034 1.92660 A19 1.91594 0.00000 -0.00002 0.00017 0.00015 1.91609 A20 1.89695 -0.00003 0.00013 -0.00018 -0.00005 1.89689 A21 1.91516 0.00001 0.00006 0.00020 0.00026 1.91542 A22 1.92485 -0.00004 0.00051 -0.00052 -0.00001 1.92485 A23 1.86970 -0.00000 -0.00032 0.00012 -0.00020 1.86950 A24 1.91159 0.00004 -0.00001 0.00023 0.00022 1.91181 A25 1.91415 -0.00002 -0.00019 -0.00004 -0.00023 1.91392 A26 1.92802 0.00002 -0.00006 0.00000 -0.00005 1.92796 A27 1.94811 -0.00008 0.00018 -0.00051 -0.00034 1.94777 A28 1.93312 -0.00001 0.00061 -0.00023 0.00038 1.93350 A29 1.88198 0.00005 -0.00031 0.00022 -0.00009 1.88189 A30 1.90753 0.00008 -0.00020 0.00020 -0.00000 1.90753 A31 1.90173 -0.00001 -0.00010 0.00002 -0.00008 1.90165 A32 1.89010 -0.00003 -0.00020 0.00033 0.00014 1.89024 A33 1.92365 -0.00001 -0.00000 -0.00032 -0.00032 1.92332 A34 1.92609 -0.00001 0.00003 0.00007 0.00010 1.92619 A35 1.93359 0.00001 0.00003 0.00014 0.00018 1.93377 A36 1.89597 0.00001 -0.00004 0.00008 0.00004 1.89601 A37 1.89547 0.00000 -0.00004 -0.00007 -0.00010 1.89537 A38 1.88812 -0.00000 0.00002 0.00009 0.00011 1.88823 A39 1.98332 -0.00004 -0.00008 -0.00010 -0.00019 1.98313 A40 2.14088 0.00009 0.00018 0.00055 0.00072 2.14160 A41 2.15855 -0.00005 -0.00011 -0.00038 -0.00049 2.15806 A42 1.92845 -0.00006 0.00003 -0.00031 -0.00028 1.92817 A43 2.10946 0.00003 -0.00007 0.00021 0.00014 2.10960 A44 2.24505 0.00004 0.00004 0.00013 0.00016 2.24521 A45 1.99000 0.00008 -0.00015 0.00029 0.00015 1.99015 A46 2.08652 -0.00005 0.00008 -0.00021 -0.00013 2.08639 A47 2.20660 -0.00003 0.00007 -0.00009 -0.00002 2.20657 A48 2.11248 -0.00001 -0.00001 -0.00000 -0.00001 2.11247 A49 2.09418 -0.00004 0.00006 -0.00014 -0.00008 2.09409 A50 2.07653 0.00005 -0.00005 0.00015 0.00009 2.07662 A51 2.10770 -0.00004 0.00004 -0.00012 -0.00008 2.10762 A52 2.09781 0.00004 -0.00005 0.00009 0.00004 2.09785 A53 2.07755 0.00000 0.00001 0.00003 0.00003 2.07758 A54 2.08965 -0.00003 0.00004 -0.00000 0.00003 2.08968 A55 2.09948 -0.00002 0.00003 -0.00003 0.00000 2.09948 A56 2.09403 0.00005 -0.00007 0.00004 -0.00003 2.09399 A57 2.09327 0.00003 0.00002 0.00013 0.00015 2.09342 A58 2.09470 -0.00011 0.00008 -0.00021 -0.00013 2.09457 A59 2.09520 0.00008 -0.00010 0.00008 -0.00001 2.09519 A60 2.08991 -0.00006 0.00008 -0.00005 0.00002 2.08993 A61 2.09377 0.00005 -0.00008 0.00004 -0.00004 2.09373 A62 2.09950 0.00000 0.00000 0.00001 0.00001 2.09951 A63 2.10734 -0.00000 -0.00000 -0.00005 -0.00006 2.10728 A64 2.08371 0.00003 0.00000 0.00006 0.00006 2.08377 A65 2.09211 -0.00002 0.00000 -0.00001 -0.00001 2.09210 A66 2.10593 -0.00002 -0.00014 0.00009 -0.00005 2.10588 A67 2.13510 0.00006 0.00007 0.00001 0.00008 2.13517 A68 2.04205 -0.00004 0.00006 -0.00009 -0.00002 2.04203 A69 2.09164 0.00002 -0.00005 0.00008 0.00003 2.09167 A70 2.09074 -0.00002 0.00001 -0.00023 -0.00021 2.09052 A71 2.10080 0.00000 0.00004 0.00015 0.00019 2.10099 A72 2.06806 0.00001 -0.00004 0.00015 0.00011 2.06816 A73 2.07451 0.00002 -0.00003 0.00000 -0.00003 2.07448 A74 2.14062 -0.00003 0.00007 -0.00015 -0.00008 2.14054 A75 2.06132 0.00002 -0.00005 0.00012 0.00007 2.06138 A76 2.09964 -0.00002 0.00006 -0.00019 -0.00012 2.09951 A77 2.12223 -0.00001 -0.00002 0.00007 0.00006 2.12229 A78 2.07936 -0.00001 0.00003 -0.00006 -0.00003 2.07934 A79 2.12250 -0.00000 -0.00001 0.00009 0.00007 2.12258 A80 2.08132 0.00001 -0.00001 -0.00003 -0.00005 2.08127 A81 2.07804 0.00002 0.00003 0.00000 0.00003 2.07807 A82 2.05376 -0.00005 0.00003 -0.00010 -0.00007 2.05369 A83 2.15138 0.00003 -0.00006 0.00009 0.00003 2.15142 A84 3.14473 -0.00030 0.00237 -0.01343 -0.01105 3.13368 A85 3.14326 -0.00009 -0.00026 -0.00303 -0.00330 3.13996 D1 0.00186 -0.00007 0.00024 -0.00211 -0.00186 0.00000 D2 3.11299 -0.00003 -0.00052 0.00024 -0.00028 3.11271 D3 0.00531 0.00008 -0.00014 0.00211 0.00197 0.00728 D4 -3.11535 0.00003 -0.00008 0.00107 0.00099 -3.11436 D5 1.26594 0.00004 0.00210 -0.00038 0.00172 1.26766 D6 -0.84136 0.00001 0.00175 -0.00047 0.00128 -0.84007 D7 -2.94036 0.00002 0.00172 -0.00025 0.00147 -2.93889 D8 0.00145 -0.00000 -0.00011 -0.00024 -0.00035 0.00110 D9 3.11554 0.00001 0.00061 0.00083 0.00145 3.11699 D10 -0.00210 -0.00000 0.00006 0.00025 0.00031 -0.00180 D11 -3.13412 -0.00000 -0.00004 -0.00062 -0.00066 -3.13478 D12 -3.11314 -0.00002 -0.00076 -0.00096 -0.00172 -3.11485 D13 0.03803 -0.00002 -0.00086 -0.00182 -0.00268 0.03535 D14 -1.56547 0.00002 0.00062 0.00049 0.00111 -1.56436 D15 2.57493 0.00001 0.00078 0.00095 0.00173 2.57666 D16 0.53503 0.00001 0.00078 0.00080 0.00157 0.53660 D17 1.54249 0.00003 0.00152 0.00180 0.00333 1.54581 D18 -0.60030 0.00003 0.00168 0.00226 0.00394 -0.59636 D19 -2.64020 0.00002 0.00168 0.00211 0.00378 -2.63641 D20 -0.00038 0.00000 0.00013 0.00017 0.00030 -0.00008 D21 3.13418 -0.00000 0.00007 -0.00004 0.00003 3.13420 D22 -0.00082 -0.00000 -0.00010 -0.00003 -0.00013 -0.00095 D23 -3.13526 0.00000 -0.00003 0.00018 0.00015 -3.13511 D24 0.00172 0.00000 0.00002 -0.00013 -0.00011 0.00161 D25 3.13332 0.00000 0.00013 0.00077 0.00089 3.13421 D26 -0.00850 0.00005 -0.00028 0.00150 0.00122 -0.00728 D27 -3.11927 0.00000 0.00049 -0.00090 -0.00041 -3.11968 D28 0.01288 0.00001 0.00017 0.00019 0.00036 0.01324 D29 -3.14026 -0.00001 0.00016 -0.00052 -0.00037 -3.14062 D30 0.92310 0.00000 0.00036 0.00217 0.00254 0.92564 D31 3.03840 -0.00002 0.00103 0.00181 0.00283 3.04124 D32 -1.12621 0.00001 0.00083 0.00193 0.00276 -1.12345 D33 3.04946 0.00002 0.00004 0.00199 0.00203 3.05149 D34 -1.11842 0.00000 0.00070 0.00162 0.00233 -1.11610 D35 1.00015 0.00003 0.00051 0.00175 0.00226 1.00241 D36 -1.14276 -0.00001 0.00015 0.00169 0.00184 -1.14092 D37 0.97254 -0.00003 0.00081 0.00132 0.00214 0.97468 D38 3.09111 0.00000 0.00062 0.00145 0.00207 3.09318 D39 -1.05589 -0.00001 0.00151 -0.00005 0.00146 -1.05443 D40 1.07386 0.00004 0.00180 -0.00031 0.00149 1.07535 D41 3.13912 0.00002 0.00173 0.00009 0.00182 3.14094 D42 3.11786 -0.00002 0.00112 -0.00012 0.00100 3.11886 D43 -1.03557 0.00002 0.00141 -0.00038 0.00103 -1.03454 D44 1.02968 0.00001 0.00134 0.00002 0.00136 1.03104 D45 1.00767 -0.00003 0.00140 -0.00022 0.00117 1.00884 D46 3.13742 0.00002 0.00169 -0.00048 0.00121 3.13863 D47 -1.08051 0.00000 0.00161 -0.00008 0.00153 -1.07897 D48 -0.01079 -0.00000 0.00367 -0.00095 0.00272 -0.00807 D49 -3.13590 -0.00001 0.00439 -0.00171 0.00267 -3.13322 D50 2.06675 -0.00000 0.00345 -0.00066 0.00278 2.06953 D51 -1.05836 -0.00001 0.00417 -0.00143 0.00274 -1.05563 D52 -2.10777 0.00004 0.00327 -0.00040 0.00288 -2.10490 D53 1.05030 0.00003 0.00399 -0.00116 0.00283 1.05313 D54 1.00281 -0.00000 0.00011 -0.00039 -0.00028 1.00253 D55 3.09693 -0.00000 0.00007 -0.00044 -0.00037 3.09656 D56 -1.09551 -0.00000 0.00014 -0.00019 -0.00005 -1.09557 D57 -1.14162 0.00001 -0.00064 0.00011 -0.00053 -1.14215 D58 0.95251 0.00000 -0.00068 0.00005 -0.00063 0.95188 D59 3.04325 0.00000 -0.00062 0.00031 -0.00031 3.04294 D60 3.07929 0.00001 -0.00023 -0.00042 -0.00065 3.07864 D61 -1.10977 0.00000 -0.00027 -0.00048 -0.00075 -1.11052 D62 0.98096 0.00000 -0.00020 -0.00022 -0.00043 0.98054 D63 2.39332 -0.00000 -0.00109 -0.00380 -0.00489 2.38843 D64 -0.78181 0.00005 -0.00192 -0.00122 -0.00314 -0.78495 D65 -1.73653 -0.00005 -0.00060 -0.00447 -0.00506 -1.74160 D66 1.37152 -0.00001 -0.00144 -0.00188 -0.00331 1.36821 D67 0.33301 -0.00004 -0.00094 -0.00414 -0.00508 0.32793 D68 -2.84213 0.00001 -0.00178 -0.00155 -0.00333 -2.84546 D69 -0.01121 -0.00007 0.00002 -0.00176 -0.00175 -0.01296 D70 -3.14032 -0.00005 0.00003 -0.00099 -0.00096 -3.14128 D71 3.10738 -0.00002 -0.00005 -0.00062 -0.00067 3.10671 D72 -0.02173 0.00001 -0.00003 0.00015 0.00011 -0.02161 D73 2.84182 0.00002 0.00003 0.00087 0.00091 2.84273 D74 -0.30152 0.00002 0.00004 0.00082 0.00086 -0.30067 D75 -0.31288 -0.00001 0.00001 0.00007 0.00008 -0.31279 D76 2.82696 -0.00001 0.00002 0.00001 0.00004 2.82700 D77 3.12951 -0.00000 0.00006 -0.00016 -0.00010 3.12942 D78 -0.02992 0.00000 0.00001 -0.00015 -0.00014 -0.03005 D79 -0.01034 -0.00000 0.00005 -0.00010 -0.00005 -0.01039 D80 3.11341 0.00000 0.00000 -0.00009 -0.00009 3.11332 D81 -3.13267 0.00000 -0.00005 0.00012 0.00007 -3.13260 D82 0.00111 -0.00000 -0.00004 0.00017 0.00013 0.00124 D83 0.00720 -0.00000 -0.00004 0.00007 0.00002 0.00723 D84 3.14099 -0.00000 -0.00003 0.00011 0.00008 3.14107 D85 0.00655 -0.00000 -0.00003 0.00001 -0.00002 0.00653 D86 3.13898 0.00000 -0.00004 0.00010 0.00006 3.13905 D87 -3.11741 -0.00000 0.00002 0.00000 0.00002 -3.11739 D88 0.01502 -0.00000 0.00001 0.00009 0.00010 0.01513 D89 3.13850 0.00001 -0.00002 0.00030 0.00028 3.13878 D90 0.00049 0.00000 -0.00000 0.00011 0.00011 0.00060 D91 0.00603 0.00000 -0.00001 0.00021 0.00020 0.00623 D92 -3.13197 -0.00000 0.00000 0.00002 0.00003 -3.13195 D93 -3.14159 -0.00001 0.00003 -0.00033 -0.00030 3.14130 D94 0.00326 -0.00000 0.00001 -0.00025 -0.00024 0.00302 D95 -0.00359 -0.00000 0.00001 -0.00015 -0.00013 -0.00372 D96 3.14126 0.00000 -0.00001 -0.00006 -0.00007 3.14119 D97 -0.00033 0.00000 0.00001 0.00006 0.00007 -0.00026 D98 -3.13407 0.00000 -0.00000 0.00001 0.00001 -3.13406 D99 3.13800 -0.00000 0.00003 -0.00003 0.00000 3.13800 D100 0.00426 -0.00000 0.00002 -0.00008 -0.00005 0.00420 D101 -3.12607 -0.00001 0.00017 -0.00041 -0.00024 -3.12631 D102 0.01520 -0.00000 0.00035 -0.00062 -0.00026 0.01494 D103 -0.00011 0.00001 -0.00051 0.00032 -0.00020 -0.00030 D104 3.14116 0.00001 -0.00033 0.00011 -0.00022 3.14094 D105 -0.01282 0.00002 0.00034 0.00021 0.00055 -0.01227 D106 3.12619 -0.00000 -0.00016 0.00028 0.00012 3.12631 D107 -3.13850 0.00001 0.00104 -0.00053 0.00051 -3.13799 D108 0.00051 -0.00001 0.00054 -0.00046 0.00008 0.00058 D109 3.14104 -0.00000 0.00019 -0.00012 0.00007 3.14111 D110 -0.00033 0.00000 0.00016 0.00009 0.00025 -0.00008 D111 -0.00022 -0.00001 0.00001 0.00009 0.00010 -0.00013 D112 3.14159 0.00000 -0.00002 0.00030 0.00028 -3.14132 D113 -3.14100 -0.00000 0.00018 -0.00017 0.00001 -3.14099 D114 0.00037 0.00000 -0.00005 0.00012 0.00006 0.00044 D115 0.00037 -0.00001 0.00021 -0.00038 -0.00017 0.00020 D116 -3.14144 -0.00000 -0.00002 -0.00010 -0.00012 -3.14156 D117 0.00002 0.00000 -0.00020 0.00024 0.00004 0.00006 D118 -3.14105 0.00000 -0.00036 0.00034 -0.00001 -3.14106 D119 -3.14135 -0.00000 0.00003 -0.00005 -0.00001 -3.14136 D120 0.00077 -0.00000 -0.00012 0.00005 -0.00007 0.00070 D121 3.13858 -0.00001 -0.00067 0.00025 -0.00043 3.13815 D122 -0.00047 0.00001 -0.00018 0.00018 0.00000 -0.00047 D123 -0.00353 -0.00001 -0.00052 0.00015 -0.00037 -0.00390 D124 3.14061 0.00001 -0.00003 0.00008 0.00005 3.14067 Item Value Threshold Converged? Maximum Force 0.000301 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.021785 0.000006 NO RMS Displacement 0.004851 0.000004 NO Predicted change in Energy=-3.232796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.922544 6.671949 2 9 0 -1.988041 10.824029 2.824927 3 9 0 2.362796 9.375622 -0.058196 4 8 0 1.085292 8.419292 4.467648 5 7 0 1.126113 11.196865 5.088904 6 7 0 2.141181 10.920957 5.939127 7 7 0 2.705382 12.617975 4.563646 8 7 0 -0.491613 7.381576 6.490446 9 7 0 3.764741 4.259058 11.999336 10 6 0 3.060215 11.796245 5.585322 11 6 0 1.483911 12.207961 4.279608 12 6 0 -0.101480 10.427768 5.115484 13 6 0 -0.054843 9.191535 4.178997 14 6 0 -1.350312 8.339012 4.373788 15 6 0 -1.368198 7.117650 3.443885 16 6 0 -1.477471 7.878534 5.803049 17 6 0 -2.194344 7.224534 8.032701 18 6 0 -0.874376 7.011180 7.765306 19 6 0 2.985608 4.723246 11.280404 20 6 0 0.121252 6.429169 8.682524 21 6 0 -0.114700 6.370593 10.060236 22 6 0 0.817974 5.809878 10.914636 23 6 0 2.014142 5.302311 10.398561 24 6 0 2.265030 5.362708 9.025257 25 6 0 1.323196 5.922584 8.178904 26 6 0 0.068827 9.650180 2.729432 27 6 0 1.176579 9.294613 1.964230 28 6 0 1.280262 9.735032 0.656639 29 6 0 0.318225 10.527831 0.058045 30 6 0 -0.792053 10.890065 0.810209 31 6 0 -0.893141 10.449116 2.116204 32 1 0 4.017506 11.849148 6.084802 33 1 0 0.831718 12.610007 3.517845 34 1 0 0.916170 7.976321 5.322103 35 1 0 -2.206899 8.974705 4.140864 36 1 0 -2.745047 6.996937 8.932573 37 1 0 -1.028168 6.781134 10.474869 38 1 0 0.628441 5.770577 11.980861 39 1 0 3.192855 4.969192 8.626721 40 1 0 1.512498 5.964088 7.113542 41 1 0 1.951166 8.675891 2.395851 42 1 0 0.438130 10.851075 -0.968702 43 1 0 -1.579948 11.508876 0.397983 44 1 0 -0.929513 11.080914 4.841000 45 1 0 -0.239152 10.104284 6.146537 46 1 0 -0.485010 6.500163 3.615888 47 1 0 -2.258215 6.512624 3.628420 48 1 0 -1.377843 7.427409 2.397598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919208 0.000000 3 F 8.713929 5.416647 0.000000 4 O 4.649483 4.233989 4.798942 0.000000 5 N 5.483851 3.868145 5.598120 2.846496 0.000000 6 N 5.977926 5.172824 6.197181 3.088443 1.352542 7 N 7.667800 5.316917 5.656115 4.501428 2.188502 8 N 2.551220 5.246504 7.416777 2.766802 4.374675 9 N 9.341813 12.663456 13.173031 9.011843 10.141479 10 C 7.255950 5.835226 6.180218 4.068578 2.084811 11 C 6.633140 4.010712 5.254629 3.814219 1.343612 12 C 4.119984 2.993791 5.826374 2.421177 1.448862 13 C 4.046132 2.869807 4.881872 1.406978 2.498787 14 C 2.846931 2.996828 5.874029 2.438734 3.848558 15 C 3.695993 3.808486 5.593150 2.960063 5.056449 16 C 1.734681 4.219696 7.165412 2.939978 4.277847 17 C 1.718517 6.334022 9.531911 4.989295 5.955736 18 C 2.540099 6.339196 8.790736 4.086273 5.355842 19 C 8.187821 11.552135 12.271770 7.980326 9.148777 20 C 3.984872 7.620718 9.492433 4.759742 6.054318 21 C 4.699861 8.700126 10.842087 6.075705 7.038939 22 C 6.072455 9.922641 11.640620 6.960183 7.940638 23 C 6.758459 10.191504 11.227519 6.764175 7.982908 24 C 6.291448 9.292940 9.930869 5.613046 7.129474 25 C 4.977227 7.978316 8.991889 4.479238 6.115961 26 C 5.273761 2.370179 3.620573 2.360017 3.012839 27 C 6.427083 3.618664 2.346036 2.653605 3.658510 28 C 7.589703 4.070527 1.346122 4.036456 4.669657 29 C 7.835667 3.614171 2.349759 4.947618 5.139049 30 C 6.924264 2.343894 3.605653 4.796457 4.699013 31 C 5.611226 1.357076 4.059745 3.682888 3.670621 32 H 8.043812 6.909721 6.825893 4.793431 3.126890 33 H 6.814410 3.408943 5.059003 4.304477 2.133510 34 H 4.122029 4.772816 5.744422 0.977199 3.235794 35 H 2.847515 2.280261 6.218919 3.354667 4.116521 36 H 2.453881 7.247277 10.610473 6.052284 6.884698 37 H 4.423534 8.705628 11.365538 6.575483 7.290283 38 H 6.769298 10.780282 12.686341 7.979523 8.785861 39 H 7.115152 9.735585 9.774119 5.800250 7.454628 40 H 4.919040 7.366479 7.987202 3.634733 5.624092 41 H 6.568959 4.507323 2.584842 2.260071 3.780021 42 H 8.867197 4.503183 2.590429 5.990517 6.106348 43 H 7.360675 2.554528 4.506007 5.762916 5.424468 44 H 4.186263 2.291510 6.144058 3.359027 2.073765 45 H 3.540967 3.822268 6.767555 2.722503 2.043592 46 H 4.192694 4.645485 5.466000 2.621907 5.179238 47 H 3.430646 4.393952 6.568230 3.939381 5.960604 48 H 4.590903 3.477352 4.880455 3.366893 5.265142 6 7 8 9 10 6 N 0.000000 7 N 2.256134 0.000000 8 N 4.445534 6.430646 0.000000 9 N 9.151119 11.237581 7.629845 0.000000 10 C 1.317547 1.358296 5.737946 9.921952 0.000000 11 C 2.200543 1.319387 5.664317 11.312888 2.087853 12 C 2.439499 3.602778 3.364819 10.019385 3.477038 13 C 3.303253 4.416706 2.968083 10.003812 4.297190 14 C 4.615978 5.898663 2.476750 10.047825 5.733500 15 C 5.745182 6.935525 3.181130 10.378552 6.788655 16 C 4.729641 6.441637 1.300538 8.886808 5.998872 17 C 6.069875 8.070370 2.302718 7.748479 7.382452 18 C 5.264491 7.382509 1.381654 6.857302 6.567357 19 C 8.225199 10.369190 6.488565 1.157317 9.081125 20 C 5.637596 7.870464 2.467365 5.383831 6.858255 21 C 6.540516 8.786077 3.729283 4.823769 7.716388 22 C 7.254632 9.499872 4.874291 3.502149 8.322609 23 C 7.174390 9.383122 5.086798 2.591419 8.150627 24 C 6.358747 8.528703 4.254430 3.508892 7.338656 25 C 5.537999 7.733614 2.876297 4.829509 6.651601 26 C 4.026372 4.373051 4.427853 11.342623 4.659410 27 C 4.401734 4.487643 5.189335 11.522098 4.787332 28 C 5.481996 5.060339 6.535411 12.838057 5.631051 29 C 6.169671 5.510686 7.206284 13.920144 6.299060 30 C 5.908521 5.413503 6.683177 13.781553 6.201841 31 C 4.903517 4.862437 5.357706 12.557427 5.429415 32 H 2.098417 2.150972 6.360495 9.625750 1.081058 33 H 3.229581 2.145782 6.158250 12.258738 3.146882 34 H 3.248423 5.032046 1.923694 8.155847 4.388397 35 H 5.091900 6.130471 3.316745 10.938619 6.147360 36 H 6.945061 8.966090 3.345131 7.699244 8.242482 37 H 6.910561 9.107725 4.064979 5.626441 8.110110 38 H 8.081915 10.306097 5.830481 3.481581 9.117298 39 H 6.614581 8.674681 4.894750 3.493691 7.475049 40 H 5.132742 7.224898 2.532584 5.643643 6.224543 41 H 4.198956 4.561601 4.940458 10.724942 4.597752 42 H 7.115011 6.234521 8.278933 14.922836 7.122072 43 H 6.700502 6.078397 7.438896 14.687305 6.965786 44 H 3.265063 3.956255 4.074006 10.946027 4.121122 45 H 2.525067 4.182639 2.755929 9.189836 3.750136 46 H 5.642494 6.964515 3.006662 9.662564 6.670515 47 H 6.642850 7.923841 3.473781 10.555889 7.748020 48 H 6.093508 6.950286 4.187948 11.343632 6.996046 11 12 13 14 15 11 C 0.000000 12 C 2.526111 0.000000 13 C 3.387729 1.551598 0.000000 14 C 4.796921 2.544130 1.563004 0.000000 15 C 5.894423 3.918635 2.562478 1.535176 0.000000 16 C 5.462105 2.977364 2.526933 1.506983 2.481238 17 C 7.242224 4.811543 4.826759 3.916899 4.663815 18 C 6.687162 4.392266 4.276353 3.673152 4.350847 19 C 10.357953 8.948627 8.924121 8.920499 9.278999 20 C 7.391680 5.363038 5.286155 4.937429 5.489609 21 C 8.369353 6.396203 6.523057 6.143053 6.775356 22 C 9.241349 7.469971 7.587242 7.340346 7.893144 23 C 9.241792 7.658790 7.621663 7.539164 7.943751 24 C 8.365932 6.822135 6.597573 6.600398 6.887080 25 C 7.398398 5.631246 5.346428 5.240771 5.576037 26 C 3.308739 2.515332 1.525414 2.537129 2.998198 27 C 3.734036 3.584393 2.536181 3.619989 3.661207 28 C 4.391213 4.719152 3.805903 4.762981 4.651212 29 C 4.690762 5.075810 4.348230 5.118650 5.092865 30 C 4.353572 4.384747 3.844114 4.417988 4.636735 31 C 3.663908 3.102074 2.557218 3.123816 3.617607 32 H 3.131546 4.463849 5.222933 6.637929 7.639851 33 H 1.080407 2.861027 3.592918 4.871888 5.917017 34 H 4.394986 2.662310 1.930364 2.483504 3.079506 35 H 4.908693 2.737529 2.163288 1.091833 2.153568 36 H 8.166329 5.773146 5.886420 4.952673 5.660033 37 H 8.610589 6.548259 6.811417 6.305073 7.047240 38 H 10.073780 8.328002 8.546281 8.269214 8.870239 39 H 8.614967 7.278563 6.939595 7.076970 7.230550 40 H 6.856963 5.149913 4.635141 4.619762 4.805777 41 H 4.030185 3.831297 2.733052 3.863351 3.813747 42 H 5.520830 6.122719 5.431013 6.168564 6.055759 43 H 4.994293 5.060580 4.689571 5.089969 5.348385 44 H 2.722134 1.089761 2.184731 2.813073 4.225143 45 H 3.298458 1.089342 2.176763 2.737426 4.183187 46 H 6.074218 4.221607 2.783095 2.168992 1.091281 47 H 6.845759 4.710756 3.512058 2.171533 1.091897 48 H 5.880924 4.244780 2.834758 2.176489 1.091220 16 17 18 19 20 16 C 0.000000 17 C 2.431660 0.000000 18 C 2.228560 1.363575 0.000000 19 C 7.737980 6.605749 5.700002 0.000000 20 C 3.598326 2.533153 1.473534 4.226545 0.000000 21 C 4.717486 3.027381 2.500832 3.716782 1.398998 22 C 5.973000 4.402370 3.771665 2.452181 2.418939 23 C 6.320365 5.196498 4.265888 1.434123 2.792422 24 C 5.542411 4.933313 3.763084 2.452311 2.418798 25 C 4.161029 3.753604 2.487052 3.717704 1.398188 26 C 3.869999 6.255427 5.763157 10.290841 6.768823 27 C 4.877068 7.243941 6.562999 10.533806 7.379698 28 C 6.126762 8.531224 7.911699 11.869734 8.757104 29 C 6.576349 8.989990 8.555173 12.913151 9.550888 30 C 5.870909 8.219911 7.964038 12.724989 9.094343 31 C 4.532346 6.862652 6.613025 11.480977 7.765663 32 H 6.785274 7.985515 7.082410 8.879052 7.162759 33 H 5.739456 7.651425 7.231773 11.273755 8.085878 34 H 2.443439 4.193785 3.179118 7.096930 3.783914 35 H 2.120499 4.267277 4.332162 9.798472 5.703220 36 H 3.489682 1.079279 2.205023 6.597150 2.932671 37 H 4.819965 2.742400 2.723657 4.581941 2.158135 38 H 6.858842 5.066565 4.644186 2.672785 3.401472 39 H 6.184605 5.870378 4.631859 2.673102 3.401380 40 H 3.784496 4.021723 2.686701 4.590477 2.147922 41 H 4.899013 7.146032 6.291740 9.778995 6.922326 42 H 7.639512 10.055197 9.630699 13.931279 10.620726 43 H 6.511883 8.776217 8.660516 13.613087 9.865653 44 H 3.388367 5.163179 5.011720 9.859717 6.123736 45 H 2.570094 3.958959 3.548410 8.106246 4.479686 46 H 2.769216 4.791114 4.198858 8.599269 5.103273 47 H 2.684080 4.461904 4.390603 9.447349 5.586842 48 H 3.436646 5.697563 5.407311 10.259456 6.537895 21 22 23 24 25 21 C 0.000000 22 C 1.383575 0.000000 23 C 2.405755 1.398133 0.000000 24 C 2.783904 2.421504 1.397338 0.000000 25 C 2.409909 2.784273 2.406038 1.384494 0.000000 26 C 8.033060 9.072304 9.027943 7.927366 6.720503 27 C 8.704171 9.611541 9.368987 8.154919 7.072075 28 C 10.084295 10.993045 10.728124 9.493195 8.433331 29 C 10.840381 11.847969 11.709332 10.529930 9.389708 30 C 10.317337 11.423657 11.447018 10.362647 9.134978 31 C 8.963702 10.092712 10.175427 9.142242 7.884033 32 H 7.930559 8.368816 8.092160 7.334259 6.838767 33 H 9.090043 10.047610 10.106671 9.214625 8.166312 34 H 5.107931 5.998295 5.841772 4.729032 3.541867 35 H 6.796886 8.065356 8.394190 7.543339 6.171125 36 H 2.929618 4.246505 5.260301 5.270689 4.274676 37 H 1.083923 2.131895 3.383547 3.867616 3.396686 38 H 2.145013 1.083653 2.154789 3.402995 3.867902 39 H 3.867661 3.403140 2.154007 1.083765 2.145954 40 H 3.390578 3.867099 3.388354 2.140705 1.082846 41 H 8.265893 9.059130 8.684951 7.417864 6.435740 42 H 11.917123 12.914011 12.747049 11.547249 10.428426 43 H 11.041197 12.199532 12.306522 11.268943 10.008878 44 H 7.077532 8.229616 8.540716 7.772450 6.544056 45 H 5.410450 6.503399 6.798234 6.086090 4.904902 46 H 6.456279 7.446206 7.327023 6.173961 4.942097 47 H 6.781083 7.940134 8.096462 7.134977 5.820787 48 H 7.837628 8.943039 8.946341 7.839603 6.556189 26 27 28 29 30 26 C 0.000000 27 C 1.392507 0.000000 28 C 2.402342 1.383660 0.000000 29 C 2.822902 2.427167 1.382881 0.000000 30 C 2.441689 2.784375 2.377430 1.389129 0.000000 31 C 1.392742 2.374808 2.713655 2.389481 1.382129 32 H 5.629035 5.619220 6.436377 7.193911 7.202294 33 H 3.156608 3.677565 4.080830 4.070546 3.595292 34 H 3.200271 3.616768 4.999218 5.880310 5.636055 35 H 2.761763 4.035839 4.987807 5.045578 4.094345 36 H 7.310030 8.319631 9.601633 10.030358 9.216476 37 H 8.332263 9.143820 10.509615 11.151714 10.504510 38 H 10.047559 10.632600 12.015814 12.840609 12.369739 39 H 8.151639 8.195329 9.481216 10.610569 10.584616 40 H 5.906935 6.141714 7.481013 8.487289 8.325156 41 H 2.145627 1.081249 2.144004 3.400223 3.865499 42 H 3.905731 3.401467 2.143938 1.083086 2.163191 43 H 3.407178 3.867108 3.375533 2.163577 1.083344 44 H 2.739052 3.987769 4.919694 4.973873 4.037648 45 H 3.460877 4.489048 5.708235 6.128605 5.422135 46 H 3.318907 3.646615 4.726280 5.433741 5.218941 47 H 4.008436 4.723007 5.633491 5.958817 5.408691 48 H 2.672765 3.193638 3.927032 4.238250 3.853951 31 32 33 34 35 31 C 0.000000 32 H 6.467172 0.000000 33 H 3.099869 4.161420 0.000000 34 H 4.434648 5.019839 4.973281 0.000000 35 H 2.828267 7.126327 4.778783 3.485062 0.000000 36 H 7.861932 8.796924 8.580156 5.234425 5.211683 37 H 9.129052 8.391440 9.264724 5.635594 6.805937 38 H 11.023402 9.121310 10.883096 7.020482 8.931469 39 H 9.439902 7.380731 9.489870 5.014641 8.082350 40 H 7.132738 6.478218 7.586879 2.759337 5.633342 41 H 3.363423 5.286557 4.241380 3.181755 4.519277 42 H 3.383859 7.972453 4.835066 6.933034 6.051827 43 H 2.132388 7.986688 4.094162 6.554121 4.563359 44 H 2.797321 5.158510 2.681567 3.643694 2.560863 45 H 4.097584 4.600815 3.786216 2.557868 3.028316 46 H 4.243801 7.414838 6.250886 2.655846 3.060042 47 H 4.432403 8.596335 6.836519 3.884288 2.515368 48 H 3.073244 7.890313 5.744252 3.757197 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.317957 0.000000 38 H 4.709188 2.456337 0.000000 39 H 6.282036 4.951345 4.297522 0.000000 40 H 4.743663 4.291977 4.950737 2.470451 0.000000 41 H 8.222046 8.816862 10.102617 7.355620 5.459204 42 H 11.091539 12.233960 13.911825 11.586941 9.505766 43 H 9.723902 11.144489 13.113662 11.543796 9.241570 44 H 6.059372 7.087899 9.033522 8.287264 6.108172 45 H 4.867968 5.513649 7.319363 6.655761 4.598326 46 H 5.798421 6.886188 8.470233 6.401485 4.063373 47 H 5.348421 6.961249 8.868297 7.555088 5.163840 48 H 6.690325 8.110626 9.930217 8.107779 5.721495 41 42 43 44 45 41 H 0.000000 42 H 4.282631 0.000000 43 H 4.948338 2.524514 0.000000 44 H 4.478974 5.972932 4.510723 0.000000 45 H 4.572248 7.186309 6.067659 1.770545 0.000000 46 H 3.486723 6.387573 6.053181 4.762537 4.410705 47 H 4.890587 6.872115 5.988180 4.909692 4.828825 48 H 3.555420 5.133344 4.549469 4.418066 4.745189 46 47 48 46 H 0.000000 47 H 1.773293 0.000000 48 H 1.772334 1.768279 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300695 0.0724271 0.0654611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4288809156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.006916 0.000684 0.000720 Rot= 1.000000 0.000015 -0.000051 0.000174 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3004 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2807 2688. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770210 A.U. after 8 cycles NFock= 8 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 -0.000046809 -0.000028377 0.000027233 2 9 -0.000007431 -0.000042835 -0.000037589 3 9 0.000042406 -0.000015790 -0.000013145 4 8 0.000029535 -0.000087470 0.000172244 5 7 0.000247941 0.000073328 0.000040708 6 7 -0.000016142 -0.000127318 0.000063369 7 7 0.000049532 0.000113946 -0.000110706 8 7 0.000146912 0.000002560 -0.000060387 9 7 0.000245030 -0.000185833 -0.000165846 10 6 -0.000196166 -0.000036242 -0.000022054 11 6 0.000055591 0.000055839 -0.000009340 12 6 -0.000091273 0.000043070 0.000069023 13 6 0.000010012 0.000025376 -0.000009217 14 6 -0.000140863 -0.000033251 -0.000046540 15 6 0.000039856 -0.000004641 -0.000018525 16 6 -0.000006258 0.000077885 0.000042827 17 6 -0.000003949 0.000052861 -0.000007053 18 6 -0.000037435 0.000006840 -0.000072290 19 6 -0.000477959 0.000348214 0.000391845 20 6 -0.000031678 0.000001257 -0.000016684 21 6 -0.000019556 0.000019616 0.000078978 22 6 -0.000036206 -0.000013552 0.000160047 23 6 0.000220705 -0.000144889 -0.000306502 24 6 0.000026354 -0.000011123 -0.000062156 25 6 0.000091043 -0.000020639 -0.000053121 26 6 -0.000027730 0.000059214 0.000016567 27 6 -0.000025874 0.000008827 -0.000024253 28 6 0.000011340 -0.000008505 0.000005449 29 6 -0.000064862 0.000022903 0.000047679 30 6 -0.000009023 0.000023824 -0.000032119 31 6 -0.000005202 -0.000070068 -0.000021551 32 1 -0.000016140 -0.000011875 -0.000004711 33 1 0.000010948 0.000000908 0.000039853 34 1 0.000017884 -0.000014047 -0.000043410 35 1 -0.000006019 -0.000046067 0.000018317 36 1 -0.000010774 0.000004764 0.000002309 37 1 0.000023063 -0.000021467 0.000008822 38 1 -0.000026670 0.000007050 -0.000006361 39 1 -0.000005619 -0.000001590 -0.000029487 40 1 0.000000767 -0.000004232 0.000011918 41 1 0.000006171 -0.000010932 -0.000014075 42 1 -0.000002868 0.000005287 -0.000011974 43 1 0.000015520 -0.000000412 -0.000005544 44 1 0.000046110 -0.000050827 0.000061442 45 1 -0.000019172 0.000010863 -0.000041409 46 1 -0.000014166 -0.000018621 -0.000003652 47 1 0.000018443 0.000030576 -0.000004747 48 1 -0.000009318 0.000015598 -0.000004181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477959 RMS 0.000090480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679322 RMS 0.000062132 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.87D-06 DEPred=-3.23D-06 R=-5.79D-01 Trust test=-5.79D-01 RLast= 2.11D-02 DXMaxT set to 9.95D-02 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00297 0.00345 0.00748 0.00901 Eigenvalues --- 0.01082 0.01116 0.01283 0.01550 0.01559 Eigenvalues --- 0.01741 0.01797 0.01811 0.02008 0.02118 Eigenvalues --- 0.02127 0.02177 0.02182 0.02194 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 0.02385 0.02477 0.02535 Eigenvalues --- 0.02581 0.03204 0.04409 0.04514 0.05065 Eigenvalues --- 0.05411 0.05428 0.05563 0.05612 0.05875 Eigenvalues --- 0.06856 0.07626 0.08002 0.09557 0.12734 Eigenvalues --- 0.15550 0.15929 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16020 0.16091 0.16326 0.17929 Eigenvalues --- 0.18570 0.19165 0.20785 0.21880 0.22009 Eigenvalues --- 0.22337 0.22796 0.23014 0.23464 0.23643 Eigenvalues --- 0.23805 0.24332 0.24551 0.24874 0.24992 Eigenvalues --- 0.24999 0.25014 0.25168 0.25270 0.25766 Eigenvalues --- 0.26451 0.27843 0.28977 0.29574 0.30258 Eigenvalues --- 0.30710 0.32261 0.33050 0.34561 0.34651 Eigenvalues --- 0.34713 0.34751 0.34999 0.35042 0.35338 Eigenvalues --- 0.35466 0.35526 0.35536 0.35579 0.35623 Eigenvalues --- 0.35653 0.35833 0.35933 0.36080 0.36145 Eigenvalues --- 0.37969 0.40225 0.40487 0.42165 0.42795 Eigenvalues --- 0.43210 0.43440 0.43842 0.46079 0.46922 Eigenvalues --- 0.47043 0.47098 0.47235 0.47346 0.47526 Eigenvalues --- 0.48215 0.48561 0.48962 0.50535 0.52257 Eigenvalues --- 0.52553 0.53390 0.54139 0.55855 0.60120 Eigenvalues --- 0.64154 0.65096 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.09716832D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50618 0.72987 0.00298 -0.13832 -0.04224 RFO-DIIS coefs: -0.01259 -0.02027 -0.02561 Iteration 1 RMS(Cart)= 0.00277914 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27807 0.00003 -0.00024 0.00022 -0.00002 3.27806 R2 3.24753 -0.00004 0.00006 -0.00013 -0.00006 3.24746 R3 2.56450 -0.00003 0.00000 -0.00004 -0.00004 2.56446 R4 2.54380 0.00005 0.00009 -0.00001 0.00008 2.54388 R5 2.65880 0.00012 0.00015 -0.00002 0.00012 2.65893 R6 1.84664 -0.00003 0.00015 -0.00013 0.00002 1.84666 R7 2.55593 -0.00009 -0.00010 0.00004 -0.00006 2.55587 R8 2.53906 0.00008 -0.00002 0.00004 0.00002 2.53908 R9 2.73795 0.00015 -0.00007 0.00028 0.00020 2.73815 R10 2.48980 -0.00002 0.00001 -0.00002 -0.00001 2.48980 R11 2.56681 0.00007 -0.00007 0.00012 0.00005 2.56685 R12 2.49328 -0.00006 -0.00009 0.00011 0.00002 2.49330 R13 2.45766 0.00002 -0.00002 0.00007 0.00005 2.45771 R14 2.61095 -0.00001 -0.00010 0.00011 0.00001 2.61095 R15 2.18701 0.00014 -0.00005 0.00010 0.00005 2.18706 R16 2.04290 -0.00002 -0.00004 0.00003 -0.00001 2.04289 R17 2.04167 -0.00003 0.00003 -0.00007 -0.00004 2.04163 R18 2.93209 0.00011 -0.00029 0.00045 0.00016 2.93226 R19 2.05935 -0.00008 0.00009 -0.00018 -0.00009 2.05926 R20 2.05856 -0.00004 0.00013 -0.00019 -0.00006 2.05850 R21 2.95365 0.00001 -0.00052 0.00063 0.00011 2.95376 R22 2.88261 0.00007 -0.00020 0.00031 0.00011 2.88273 R23 2.90106 0.00000 0.00002 -0.00001 0.00001 2.90108 R24 2.84778 -0.00008 -0.00033 0.00030 -0.00003 2.84775 R25 2.06327 -0.00003 0.00014 -0.00022 -0.00008 2.06319 R26 2.06222 -0.00000 0.00002 -0.00002 0.00000 2.06223 R27 2.06339 -0.00003 0.00009 -0.00014 -0.00005 2.06334 R28 2.06211 0.00001 -0.00008 0.00010 0.00002 2.06213 R29 2.57678 0.00003 0.00005 -0.00003 0.00002 2.57680 R30 2.03954 0.00001 -0.00003 0.00005 0.00001 2.03955 R31 2.78457 0.00003 0.00000 0.00002 0.00002 2.78459 R32 2.71010 -0.00008 0.00017 -0.00027 -0.00010 2.71000 R33 2.64372 0.00010 -0.00016 0.00026 0.00010 2.64383 R34 2.64219 0.00010 -0.00024 0.00036 0.00012 2.64231 R35 2.61458 -0.00003 0.00011 -0.00015 -0.00004 2.61454 R36 2.04832 -0.00002 0.00002 -0.00005 -0.00003 2.04829 R37 2.64209 0.00007 -0.00023 0.00033 0.00010 2.64219 R38 2.04781 -0.00000 -0.00002 0.00002 0.00000 2.04781 R39 2.64059 0.00008 -0.00011 0.00019 0.00008 2.64066 R40 2.61632 -0.00002 0.00013 -0.00016 -0.00004 2.61628 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 2.63146 0.00003 -0.00005 0.00007 0.00002 2.63148 R44 2.63190 0.00001 -0.00002 0.00005 0.00003 2.63193 R45 2.61474 0.00000 -0.00007 0.00007 0.00001 2.61474 R46 2.04326 0.00001 -0.00000 0.00001 0.00001 2.04327 R47 2.61327 0.00003 -0.00008 0.00010 0.00002 2.61329 R48 2.62507 -0.00004 0.00009 -0.00012 -0.00004 2.62503 R49 2.04674 0.00001 -0.00003 0.00004 0.00001 2.04675 R50 2.61184 0.00001 0.00001 0.00000 0.00001 2.61185 R51 2.04722 -0.00001 0.00001 -0.00002 -0.00001 2.04721 A1 1.56250 -0.00005 -0.00020 0.00018 -0.00002 1.56248 A2 1.86288 0.00005 0.00051 -0.00052 -0.00001 1.86287 A3 1.90952 0.00007 0.00024 -0.00015 0.00010 1.90962 A4 2.11304 -0.00012 0.00005 -0.00011 -0.00007 2.11297 A5 2.26028 0.00004 -0.00028 0.00026 -0.00002 2.26026 A6 1.79176 -0.00012 -0.00047 0.00031 -0.00016 1.79160 A7 1.78828 -0.00012 -0.00034 0.00017 -0.00017 1.78811 A8 1.96073 -0.00009 0.00000 -0.00014 -0.00014 1.96060 A9 2.00608 0.00015 0.00051 -0.00030 0.00020 2.00628 A10 2.12482 -0.00009 -0.00025 0.00011 -0.00013 2.12469 A11 2.15226 -0.00007 -0.00025 0.00019 -0.00007 2.15219 A12 1.92913 0.00002 0.00006 -0.00003 0.00003 1.92916 A13 2.14595 -0.00001 0.00021 -0.00024 -0.00003 2.14592 A14 2.20806 -0.00001 -0.00027 0.00026 -0.00000 2.20806 A15 1.96752 0.00001 0.00030 -0.00024 0.00007 1.96758 A16 1.89760 0.00001 -0.00034 0.00051 0.00016 1.89776 A17 1.85675 -0.00001 -0.00017 0.00011 -0.00006 1.85669 A18 1.92660 0.00004 0.00006 0.00016 0.00022 1.92683 A19 1.91609 -0.00004 -0.00014 -0.00009 -0.00024 1.91585 A20 1.89689 -0.00002 0.00029 -0.00047 -0.00018 1.89672 A21 1.91542 -0.00008 -0.00028 0.00006 -0.00022 1.91520 A22 1.92485 -0.00001 0.00007 -0.00024 -0.00017 1.92468 A23 1.86950 0.00006 0.00028 -0.00019 0.00009 1.86960 A24 1.91181 0.00004 -0.00036 0.00046 0.00010 1.91191 A25 1.91392 0.00008 0.00038 -0.00010 0.00028 1.91420 A26 1.92796 -0.00009 -0.00009 0.00000 -0.00009 1.92788 A27 1.94777 0.00000 0.00037 -0.00046 -0.00009 1.94768 A28 1.93350 -0.00016 -0.00055 0.00021 -0.00034 1.93316 A29 1.88189 0.00007 -0.00011 0.00038 0.00027 1.88216 A30 1.90753 0.00012 -0.00041 0.00061 0.00020 1.90773 A31 1.90165 -0.00005 0.00034 -0.00039 -0.00005 1.90160 A32 1.89024 0.00001 0.00038 -0.00037 0.00001 1.89025 A33 1.92332 0.00004 0.00004 0.00008 0.00012 1.92344 A34 1.92619 -0.00002 0.00006 -0.00016 -0.00009 1.92610 A35 1.93377 -0.00002 -0.00001 -0.00001 -0.00002 1.93374 A36 1.89601 -0.00001 -0.00007 0.00005 -0.00002 1.89599 A37 1.89537 0.00000 -0.00006 0.00011 0.00005 1.89542 A38 1.88823 0.00001 0.00004 -0.00008 -0.00004 1.88819 A39 1.98313 0.00008 0.00021 -0.00012 0.00009 1.98322 A40 2.14160 0.00005 0.00021 -0.00004 0.00017 2.14177 A41 2.15806 -0.00013 -0.00043 0.00020 -0.00023 2.15783 A42 1.92817 0.00002 0.00022 -0.00023 -0.00001 1.92816 A43 2.10960 -0.00002 -0.00016 0.00012 -0.00004 2.10956 A44 2.24521 -0.00000 -0.00007 0.00013 0.00006 2.24527 A45 1.99015 0.00004 -0.00022 0.00029 0.00008 1.99023 A46 2.08639 -0.00001 0.00010 -0.00014 -0.00004 2.08635 A47 2.20657 -0.00002 0.00012 -0.00017 -0.00004 2.20653 A48 2.11247 -0.00001 0.00004 -0.00007 -0.00003 2.11244 A49 2.09409 -0.00001 0.00011 -0.00015 -0.00004 2.09405 A50 2.07662 0.00003 -0.00015 0.00022 0.00007 2.07670 A51 2.10762 0.00000 0.00011 -0.00014 -0.00003 2.10759 A52 2.09785 0.00002 -0.00015 0.00023 0.00008 2.09793 A53 2.07758 -0.00002 0.00004 -0.00009 -0.00005 2.07753 A54 2.08968 -0.00005 0.00010 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0.00154 D25 3.13421 -0.00002 -0.00001 -0.00027 -0.00028 3.13393 D26 -0.00728 -0.00000 -0.00066 0.00132 0.00066 -0.00662 D27 -3.11968 -0.00001 -0.00005 -0.00008 -0.00014 -3.11982 D28 0.01324 -0.00001 -0.00037 0.00033 -0.00004 0.01320 D29 -3.14062 -0.00000 0.00022 -0.00044 -0.00022 -3.14084 D30 0.92564 0.00000 -0.00110 -0.00019 -0.00129 0.92435 D31 3.04124 -0.00003 -0.00142 -0.00016 -0.00157 3.03966 D32 -1.12345 -0.00007 -0.00151 0.00007 -0.00144 -1.12488 D33 3.05149 0.00005 -0.00129 0.00042 -0.00087 3.05062 D34 -1.11610 0.00002 -0.00160 0.00045 -0.00115 -1.11725 D35 1.00241 -0.00002 -0.00170 0.00068 -0.00102 1.00139 D36 -1.14092 0.00003 -0.00098 -0.00012 -0.00110 -1.14202 D37 0.97468 -0.00001 -0.00129 -0.00009 -0.00138 0.97330 D38 3.09318 -0.00005 -0.00139 0.00014 -0.00125 3.09194 D39 -1.05443 -0.00005 -0.00031 -0.00028 -0.00059 -1.05502 D40 1.07535 -0.00001 -0.00097 0.00033 -0.00064 1.07471 D41 3.14094 -0.00004 -0.00089 0.00023 -0.00065 3.14028 D42 3.11886 0.00003 0.00022 -0.00049 -0.00028 3.11858 D43 -1.03454 0.00007 -0.00044 0.00012 -0.00033 -1.03486 D44 1.03104 0.00004 -0.00036 0.00001 -0.00034 1.03070 D45 1.00884 -0.00004 0.00003 -0.00066 -0.00063 1.00821 D46 3.13863 -0.00000 -0.00063 -0.00005 -0.00068 3.13795 D47 -1.07897 -0.00003 -0.00054 -0.00015 -0.00070 -1.07967 D48 -0.00807 -0.00004 -0.00188 -0.00029 -0.00217 -0.01024 D49 -3.13322 -0.00007 -0.00164 -0.00124 -0.00288 -3.13610 D50 2.06953 -0.00005 -0.00184 -0.00039 -0.00223 2.06730 D51 -1.05563 -0.00009 -0.00160 -0.00133 -0.00293 -1.05856 D52 -2.10490 -0.00001 -0.00209 0.00012 -0.00197 -2.10687 D53 1.05313 -0.00004 -0.00185 -0.00083 -0.00268 1.05045 D54 1.00253 -0.00005 -0.00080 0.00107 0.00027 1.00280 D55 3.09656 -0.00005 -0.00082 0.00109 0.00026 3.09683 D56 -1.09557 -0.00007 -0.00074 0.00089 0.00014 -1.09543 D57 -1.14215 0.00006 -0.00006 0.00069 0.00062 -1.14152 D58 0.95188 0.00007 -0.00009 0.00071 0.00062 0.95250 D59 3.04294 0.00005 -0.00001 0.00050 0.00049 3.04343 D60 3.07864 0.00001 -0.00049 0.00101 0.00052 3.07916 D61 -1.11052 0.00001 -0.00052 0.00103 0.00052 -1.11000 D62 0.98054 -0.00000 -0.00044 0.00083 0.00039 0.98093 D63 2.38843 0.00001 0.00083 -0.00103 -0.00020 2.38823 D64 -0.78495 0.00002 0.00017 0.00050 0.00067 -0.78429 D65 -1.74160 -0.00001 0.00065 -0.00105 -0.00041 -1.74200 D66 1.36821 -0.00000 -0.00002 0.00048 0.00046 1.36867 D67 0.32793 0.00001 0.00105 -0.00139 -0.00034 0.32758 D68 -2.84546 0.00001 0.00039 0.00014 0.00053 -2.84493 D69 -0.01296 0.00002 0.00121 -0.00180 -0.00059 -0.01355 D70 -3.14128 0.00001 0.00057 -0.00097 -0.00040 3.14150 D71 3.10671 0.00000 0.00042 -0.00053 -0.00011 3.10660 D72 -0.02161 -0.00000 -0.00022 0.00030 0.00008 -0.02153 D73 2.84273 0.00000 -0.00044 0.00080 0.00037 2.84309 D74 -0.30067 0.00000 -0.00038 0.00077 0.00039 -0.30027 D75 -0.31279 0.00001 0.00023 -0.00007 0.00016 -0.31263 D76 2.82700 0.00001 0.00029 -0.00010 0.00019 2.82719 D77 3.12942 -0.00000 0.00008 -0.00006 0.00002 3.12944 D78 -0.03005 0.00000 -0.00005 0.00018 0.00014 -0.02992 D79 -0.01039 -0.00000 0.00002 -0.00003 -0.00001 -0.01040 D80 3.11332 0.00000 -0.00010 0.00022 0.00011 3.11343 D81 -3.13260 -0.00000 -0.00006 0.00002 -0.00004 -3.13264 D82 0.00124 -0.00000 0.00002 -0.00009 -0.00007 0.00117 D83 0.00723 0.00000 0.00000 -0.00001 -0.00001 0.00722 D84 3.14107 -0.00000 0.00008 -0.00012 -0.00004 3.14102 D85 0.00653 0.00000 -0.00001 0.00006 0.00004 0.00657 D86 3.13905 0.00000 -0.00010 0.00016 0.00006 3.13910 D87 -3.11739 -0.00000 0.00012 -0.00019 -0.00008 -3.11747 D88 0.01513 -0.00000 0.00003 -0.00009 -0.00006 0.01507 D89 3.13878 -0.00001 -0.00015 0.00008 -0.00008 3.13870 D90 0.00060 -0.00001 -0.00002 -0.00004 -0.00006 0.00054 D91 0.00623 -0.00001 -0.00007 -0.00002 -0.00009 0.00614 D92 -3.13195 -0.00000 0.00007 -0.00014 -0.00008 -3.13202 D93 3.14130 0.00001 0.00018 -0.00012 0.00006 3.14136 D94 0.00302 0.00001 0.00006 0.00002 0.00008 0.00310 D95 -0.00372 0.00000 0.00005 -0.00000 0.00005 -0.00367 D96 3.14119 0.00000 -0.00007 0.00014 0.00007 3.14126 D97 -0.00026 -0.00000 -0.00004 0.00003 -0.00001 -0.00027 D98 -3.13406 -0.00000 -0.00012 0.00014 0.00002 -3.13404 D99 3.13800 -0.00000 0.00008 -0.00012 -0.00003 3.13797 D100 0.00420 0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.12631 -0.00001 0.00011 -0.00032 -0.00022 -3.12652 D102 0.01494 -0.00001 -0.00004 -0.00017 -0.00021 0.01472 D103 -0.00030 0.00003 -0.00012 0.00058 0.00046 0.00015 D104 3.14094 0.00002 -0.00027 0.00073 0.00046 3.14140 D105 -0.01227 -0.00002 -0.00056 0.00078 0.00023 -0.01205 D106 3.12631 0.00001 0.00009 0.00011 0.00020 3.12650 D107 -3.13799 -0.00005 -0.00033 -0.00013 -0.00046 -3.13845 D108 0.00058 -0.00003 0.00032 -0.00080 -0.00049 0.00010 D109 3.14111 -0.00001 0.00003 -0.00020 -0.00016 3.14095 D110 -0.00008 -0.00001 -0.00014 -0.00001 -0.00015 -0.00023 D111 -0.00013 -0.00000 0.00018 -0.00035 -0.00017 -0.00029 D112 -3.14132 -0.00000 0.00001 -0.00017 -0.00015 -3.14148 D113 -3.14099 -0.00001 0.00004 -0.00018 -0.00014 -3.14113 D114 0.00044 0.00000 -0.00004 0.00007 0.00003 0.00047 D115 0.00020 -0.00001 0.00021 -0.00037 -0.00015 0.00005 D116 -3.14156 0.00000 0.00013 -0.00011 0.00002 -3.14153 D117 0.00006 0.00001 -0.00002 0.00016 0.00013 0.00020 D118 -3.14106 0.00002 0.00003 0.00015 0.00018 -3.14089 D119 -3.14136 -0.00000 0.00006 -0.00010 -0.00004 -3.14140 D120 0.00070 0.00000 0.00011 -0.00011 -0.00000 0.00070 D121 3.13815 0.00003 0.00039 -0.00022 0.00016 3.13831 D122 -0.00047 0.00001 -0.00025 0.00044 0.00019 -0.00028 D123 -0.00390 0.00002 0.00034 -0.00022 0.00012 -0.00378 D124 3.14067 0.00000 -0.00030 0.00045 0.00015 3.14082 Item Value Threshold Converged? Maximum Force 0.000679 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.016971 0.000006 NO RMS Displacement 0.002780 0.000004 NO Predicted change in Energy=-3.992889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978880 7.923759 6.672446 2 9 0 -1.991026 10.819360 2.821506 3 9 0 2.365735 9.377420 -0.055899 4 8 0 1.083955 8.419229 4.468523 5 7 0 1.126541 11.195911 5.090681 6 7 0 2.140439 10.917849 5.941549 7 7 0 2.707819 12.615975 4.568474 8 7 0 -0.492289 7.382690 6.490062 9 7 0 3.771154 4.258523 11.990355 10 6 0 3.060647 11.792643 5.589587 11 6 0 1.486160 12.207571 4.282879 12 6 0 -0.102150 10.428307 5.115481 13 6 0 -0.055784 9.191884 4.179090 14 6 0 -1.351592 8.339716 4.373635 15 6 0 -1.369669 7.118542 3.443475 16 6 0 -1.478551 7.879232 5.802895 17 6 0 -2.194710 7.225252 8.032722 18 6 0 -0.874728 7.012301 7.765025 19 6 0 2.986407 4.725344 11.279235 20 6 0 0.121220 6.430465 8.682023 21 6 0 -0.114615 6.371530 10.059795 22 6 0 0.818351 5.811012 10.913976 23 6 0 2.014694 5.304080 10.397538 24 6 0 2.265513 5.364788 9.024194 25 6 0 1.323350 5.924453 8.178099 26 6 0 0.068519 9.649931 2.729327 27 6 0 1.177604 9.295748 1.965396 28 6 0 1.281756 9.735351 0.657564 29 6 0 0.318798 10.525866 0.057408 30 6 0 -0.792985 10.886414 0.808119 31 6 0 -0.894520 10.446258 2.114351 32 1 0 4.017515 11.843879 6.090038 33 1 0 0.835015 12.611292 3.521137 34 1 0 0.913830 7.975796 5.322549 35 1 0 -2.208108 8.975494 4.140870 36 1 0 -2.745201 6.997487 8.932689 37 1 0 -1.028221 6.781510 10.474639 38 1 0 0.628855 5.771403 11.980197 39 1 0 3.193425 4.971713 8.625405 40 1 0 1.512526 5.966206 7.112731 41 1 0 1.952899 8.678712 2.398170 42 1 0 0.439067 10.848546 -0.969482 43 1 0 -1.581700 11.503266 0.394544 44 1 0 -0.929090 11.082432 4.840224 45 1 0 -0.241533 10.104827 6.146271 46 1 0 -0.486842 6.500565 3.615574 47 1 0 -2.260011 6.513933 3.627647 48 1 0 -1.378947 7.428545 2.397245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918343 0.000000 3 F 8.714853 5.416643 0.000000 4 O 4.648591 4.234242 4.799112 0.000000 5 N 5.483014 3.874296 5.597302 2.845849 0.000000 6 N 5.975468 5.178163 6.196214 3.086919 1.352510 7 N 7.666951 5.325305 5.655978 4.501067 2.188543 8 N 2.551305 5.245495 7.415987 2.765064 4.372588 9 N 9.342220 12.661560 13.163987 9.006136 10.135425 10 C 7.253739 5.841999 6.179621 4.067434 2.084649 11 C 6.633073 4.019149 5.254370 3.814153 1.343624 12 C 4.119767 2.997181 5.825632 2.421115 1.448969 13 C 4.045919 2.869996 4.881937 1.407044 2.499002 14 C 2.847037 2.994430 5.875042 2.438692 3.848785 15 C 3.696510 3.803812 5.594764 2.960199 5.056608 16 C 1.734673 4.218491 7.165791 2.939147 4.277162 17 C 1.718483 6.333709 9.531804 4.987860 5.954196 18 C 2.540067 6.338628 8.789837 4.084460 5.353484 19 C 8.187613 11.551842 12.268346 7.978089 9.144700 20 C 3.984840 7.620344 9.490716 4.757692 6.051272 21 C 4.699741 8.700399 10.840424 6.073876 7.036137 22 C 6.072333 9.922914 11.638377 6.958247 7.937435 23 C 6.758314 10.191191 11.224512 6.761926 7.979049 24 C 6.291479 9.292138 9.927706 5.610689 7.125432 25 C 4.977288 7.977361 8.989342 4.476848 6.112213 26 C 5.273946 2.370188 3.620628 2.360199 3.014208 27 C 6.427677 3.618637 2.346052 2.653808 3.657954 28 C 7.590368 4.070482 1.346163 4.036670 4.670101 29 C 7.836094 3.614093 2.349833 4.947860 5.141521 30 C 6.924291 2.343828 3.605704 4.796714 4.703266 31 C 5.611042 1.357056 4.059761 3.683115 3.674943 32 H 8.040901 6.916322 6.825272 4.792005 3.126709 33 H 6.815388 3.418627 5.059270 4.304986 2.133485 34 H 4.120452 4.772763 5.744587 0.977209 3.235452 35 H 2.847650 2.277650 6.220487 3.354768 4.117314 36 H 2.453830 7.247210 10.610395 6.050833 6.883181 37 H 4.423400 8.706415 11.364414 6.573952 7.288137 38 H 6.769092 10.780875 12.684152 7.977678 8.782848 39 H 7.115193 9.734410 9.770382 5.797835 7.450296 40 H 4.919206 7.364957 7.984585 3.632194 5.620274 41 H 6.569767 4.507342 2.584779 2.260255 3.777402 42 H 8.867684 4.503088 2.590539 5.990773 6.108916 43 H 7.360505 2.554490 4.506036 5.763185 5.429801 44 H 4.187588 2.296114 6.142879 3.359042 2.073939 45 H 3.539349 3.824310 6.767117 2.722683 2.043614 46 H 4.192875 4.641671 5.467468 2.622250 5.179307 47 H 3.431499 4.388499 6.570053 3.939459 5.960714 48 H 4.591554 3.471637 4.882486 3.367125 5.265463 6 7 8 9 10 6 N 0.000000 7 N 2.256299 0.000000 8 N 4.441787 6.428099 0.000000 9 N 9.142971 11.227734 7.628276 0.000000 10 C 1.317544 1.358321 5.734273 9.911489 0.000000 11 C 2.200601 1.319397 5.662631 11.305474 2.087741 12 C 2.439517 3.602920 3.364144 10.016618 3.476992 13 C 3.302819 4.417411 2.967206 9.999969 4.297161 14 C 4.615128 5.899421 2.476604 10.045551 5.733158 15 C 5.744211 6.936375 3.181393 10.375786 6.788277 16 C 4.727527 6.440980 1.300564 8.885584 5.997050 17 C 6.066449 8.068191 2.302786 7.749573 7.378939 18 C 5.260191 7.379278 1.381658 6.857181 6.562878 19 C 8.219104 10.362141 6.488373 1.157343 9.073275 20 C 5.632412 7.865896 2.467351 5.383717 6.852470 21 C 6.535613 8.781448 3.729353 4.826082 7.710610 22 C 7.249326 9.494367 4.874316 3.505405 8.316063 23 C 7.168407 9.376685 5.086644 2.591411 8.143209 24 C 6.352546 8.522252 4.254318 3.505551 7.331172 25 C 5.532070 7.728040 2.876190 4.827045 6.644866 26 C 4.027261 4.375589 4.426965 11.337700 4.661022 27 C 4.400915 4.487926 5.188539 11.515205 4.786972 28 C 5.482347 5.062298 6.534545 12.830624 5.632207 29 C 6.172126 5.515949 7.205307 13.913791 6.302973 30 C 5.912535 5.421004 6.682139 13.776891 6.207590 31 C 4.907221 4.869008 5.356686 12.553567 5.434461 32 H 2.098332 2.150951 6.356143 9.613120 1.081052 33 H 3.229593 2.145771 6.157477 12.252237 3.146762 34 H 3.247061 5.031728 1.921466 8.151199 4.387306 35 H 5.091665 6.132071 3.316589 10.936901 6.147755 36 H 6.941588 8.963772 3.345209 7.701567 8.238794 37 H 6.906418 9.103942 4.065156 5.629997 8.105185 38 H 8.076885 10.300674 5.830505 3.487543 9.110918 39 H 6.608207 8.667712 4.894587 3.487879 7.467188 40 H 5.126862 7.219515 2.532474 5.639930 6.218039 41 H 4.195765 4.558746 4.939858 10.717003 4.594433 42 H 7.117711 6.240192 8.277946 14.916051 7.126387 43 H 6.705691 6.087675 7.437829 14.683398 6.973063 44 H 3.265273 3.956350 4.074414 10.944515 4.121158 45 H 2.525214 4.182580 2.755195 9.188812 3.750068 46 H 5.641380 6.965064 3.006802 9.658894 6.669895 47 H 6.641730 7.924607 3.474622 10.554464 7.747476 48 H 6.092898 6.951641 4.188009 11.340209 6.996169 11 12 13 14 15 11 C 0.000000 12 C 2.526209 0.000000 13 C 3.388618 1.551683 0.000000 14 C 4.798059 2.544338 1.563060 0.000000 15 C 5.895639 3.918769 2.562453 1.535184 0.000000 16 C 5.462095 2.977382 2.526671 1.506967 2.481403 17 C 7.241107 4.811307 4.826296 3.916861 4.664040 18 C 6.685055 4.391590 4.275533 3.673004 4.351097 19 C 10.352944 8.947337 8.922834 8.920159 9.279112 20 C 7.388537 5.362170 5.285185 4.937269 5.489862 21 C 8.366278 6.395612 6.522312 6.142987 6.775609 22 C 9.237606 7.469222 7.586376 7.340236 7.893380 23 C 9.237239 7.657602 7.620433 7.538858 7.943876 24 C 8.361288 6.820784 6.596220 6.600102 6.887280 25 C 7.394377 5.629954 5.345109 5.240492 5.576277 26 C 3.311306 2.515696 1.525474 2.537150 2.997719 27 C 3.734253 3.583782 2.536231 3.620834 3.662450 28 C 4.392785 4.718941 3.805983 4.763559 4.651778 29 C 4.695261 5.076496 4.348342 5.118522 5.091780 30 C 4.360495 4.386398 3.844261 4.417082 4.634061 31 C 3.670473 3.104022 2.557358 3.122627 3.614696 32 H 3.131430 4.463770 5.222697 6.637207 7.639035 33 H 1.080385 2.861054 3.594269 4.873844 5.919202 34 H 4.395042 2.662688 1.930420 2.482945 3.078989 35 H 4.910612 2.737808 2.163513 1.091793 2.153511 36 H 8.165177 5.772983 5.886005 4.952646 5.660231 37 H 8.608260 6.548077 6.810982 6.305143 7.047513 38 H 10.070150 8.327392 8.545508 8.269111 8.870429 39 H 8.609873 7.277005 6.938077 7.076593 7.230705 40 H 6.852984 5.148450 4.633664 4.619456 4.806075 41 H 4.027756 3.829893 2.733098 3.864847 3.816575 42 H 5.525454 6.123421 5.431132 6.168435 6.054638 43 H 5.002696 5.062791 4.689744 5.088630 5.344786 44 H 2.722131 1.089713 2.184934 2.814019 4.225806 45 H 3.298284 1.089310 2.176642 2.736803 4.182785 46 H 6.075191 4.221951 2.783264 2.169084 1.091283 47 H 6.846943 4.710875 3.511998 2.171453 1.091870 48 H 5.882477 4.244713 2.834624 2.176487 1.091231 16 17 18 19 20 16 C 0.000000 17 C 2.431605 0.000000 18 C 2.228481 1.363585 0.000000 19 C 7.737775 6.605555 5.699843 0.000000 20 C 3.598274 2.533142 1.473544 4.226375 0.000000 21 C 4.717488 3.027319 2.500866 3.716625 1.399052 22 C 5.972976 4.402298 3.771671 2.452052 2.418951 23 C 6.320199 5.196377 4.265783 1.434068 2.792307 24 C 5.542311 4.933348 3.763099 2.452302 2.418830 25 C 4.160938 3.753660 2.487085 3.717616 1.398251 26 C 3.869835 6.255180 5.762384 10.289147 6.767742 27 C 4.877301 7.243749 6.562156 10.531284 7.378270 28 C 6.126900 8.531082 7.910842 11.867009 8.755630 29 C 6.576150 8.989850 8.554356 12.910910 9.549625 30 C 5.870343 8.219723 7.963290 12.723477 9.093384 31 C 4.531674 6.862397 6.612305 11.479789 7.764834 32 H 6.782892 7.981070 7.076989 8.869300 7.155736 33 H 5.740331 7.651344 7.230664 11.269638 8.083742 34 H 2.442037 4.191823 3.176941 7.095288 3.781844 35 H 2.120464 4.267322 4.332035 9.798113 5.703070 36 H 3.489626 1.079286 2.205069 6.596988 2.932698 37 H 4.820061 2.742364 2.723753 4.581750 2.158221 38 H 6.858803 5.066434 4.644165 2.672759 3.401471 39 H 6.184463 5.870409 4.631859 2.673269 3.401412 40 H 3.784426 4.021838 2.686779 4.590406 2.148010 41 H 4.899609 7.145865 6.290909 9.776020 6.920728 42 H 7.639318 10.055085 9.629873 13.928877 10.619417 43 H 6.511107 8.776044 8.659825 13.611918 9.864865 44 H 3.389563 5.164463 5.012323 9.859236 6.123999 45 H 2.569319 3.957974 3.547537 8.105909 4.479126 46 H 2.769220 4.790948 4.198842 8.599219 5.103289 47 H 2.684478 4.462614 4.391500 9.448320 5.587839 48 H 3.436784 5.697842 5.407454 10.259306 6.537974 21 22 23 24 25 21 C 0.000000 22 C 1.383557 0.000000 23 C 2.405717 1.398187 0.000000 24 C 2.784063 2.421708 1.397379 0.000000 25 C 2.410063 2.784406 2.405978 1.384475 0.000000 26 C 8.032261 9.071274 9.026377 7.925565 6.718847 27 C 8.702883 9.609866 9.366704 8.152461 7.069975 28 C 10.083010 10.991322 10.725691 9.490527 8.431080 29 C 10.839470 11.846707 11.707322 10.527567 9.387638 30 C 10.316874 11.422979 11.445631 10.360823 9.133266 31 C 8.963356 10.092216 10.174316 9.140737 7.882557 32 H 7.923388 8.360653 8.082996 7.325122 6.830676 33 H 9.087931 10.044807 10.103063 9.210960 8.163307 34 H 5.106160 5.996620 5.839989 4.727217 3.539757 35 H 6.796839 8.065256 8.393880 7.543032 6.170840 36 H 2.929535 4.246425 5.260230 5.270800 4.274801 37 H 1.083907 2.131833 3.383501 3.867761 3.396841 38 H 2.144958 1.083654 2.154937 3.403224 3.868036 39 H 3.867827 3.403374 2.154142 1.083772 2.145920 40 H 3.390732 3.867225 3.388295 2.140651 1.082839 41 H 8.264273 9.057033 8.682272 7.415121 6.433495 42 H 11.916174 12.912675 12.744914 11.544742 10.426259 43 H 11.041021 12.199198 12.305440 11.267334 10.007307 44 H 7.078128 8.229938 8.540430 7.771907 6.543672 45 H 5.410110 6.503170 6.797868 6.085696 4.904357 46 H 6.456252 7.446185 7.326956 6.174027 4.942199 47 H 6.782001 7.941095 8.097423 7.136078 5.821905 48 H 7.837761 8.943111 8.946219 7.839492 6.556140 26 27 28 29 30 26 C 0.000000 27 C 1.392517 0.000000 28 C 2.402382 1.383663 0.000000 29 C 2.822951 2.427170 1.382891 0.000000 30 C 2.441746 2.784372 2.377427 1.389109 0.000000 31 C 1.392759 2.374775 2.713631 2.389454 1.382132 32 H 5.630484 5.618784 6.437549 7.197937 7.208074 33 H 3.159768 3.678386 4.082971 4.075892 3.603617 34 H 3.200325 3.616950 4.999349 5.880360 5.636045 35 H 2.762310 4.037115 4.988983 5.046144 4.094072 36 H 7.309869 8.319470 9.601561 10.030362 9.216482 37 H 8.331899 9.142990 10.508859 11.151384 10.504627 38 H 10.046669 10.631010 12.014207 12.839546 12.369329 39 H 8.149509 8.192468 9.478038 10.607670 10.582302 40 H 5.905016 6.139469 7.478562 8.484872 8.322978 41 H 2.145651 1.081253 2.143974 3.400210 3.865500 42 H 3.905787 3.401489 2.143970 1.083093 2.163157 43 H 3.407240 3.867101 3.375512 2.163531 1.083338 44 H 2.739191 3.986857 4.919056 4.974165 4.039162 45 H 3.461007 4.488682 5.708136 6.129070 5.423177 46 H 3.318489 3.647810 4.726691 5.432555 5.216436 47 H 4.007932 4.724274 5.634096 5.957555 5.405598 48 H 2.672076 3.195135 3.927745 4.236811 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.472057 0.000000 33 H 3.107685 4.161308 0.000000 34 H 4.434620 5.018363 4.973844 0.000000 35 H 2.827622 7.126379 4.781600 3.484575 0.000000 36 H 7.861856 8.792185 8.580073 5.232467 5.211766 37 H 9.129221 8.385211 9.263325 5.633996 6.806050 38 H 11.023151 9.113285 10.880362 7.018891 8.931383 39 H 9.437995 7.371151 9.485716 5.012975 8.081947 40 H 7.130816 6.470542 7.583913 2.757107 5.633017 41 H 3.363415 5.283068 4.239799 3.182098 4.520958 42 H 3.383831 7.977017 4.840423 6.933091 6.052402 43 H 2.132421 7.994116 4.104122 6.554079 4.562563 44 H 2.799339 5.158559 2.681318 3.644198 2.562065 45 H 4.098701 4.600756 3.785848 2.558546 3.027283 46 H 4.241270 7.413718 6.252776 2.655551 3.060060 47 H 4.429200 8.595291 6.838736 3.883684 2.515029 48 H 3.069411 7.890101 5.746792 3.756822 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.317817 0.000000 38 H 4.709017 2.456201 0.000000 39 H 6.282154 4.951497 4.297808 0.000000 40 H 4.743841 4.292149 4.950864 2.470348 0.000000 41 H 8.221837 8.815657 10.100534 7.352496 5.456986 42 H 11.091583 12.233627 13.910701 11.583847 9.503248 43 H 9.723976 11.144937 13.113663 11.541667 9.239443 44 H 6.060801 7.089033 9.034015 8.286350 6.107499 45 H 4.867037 5.513446 7.319210 6.655366 4.597712 46 H 5.798175 6.886130 8.470146 6.401574 4.063633 47 H 5.349085 6.962054 8.869159 7.556188 5.165060 48 H 6.690627 8.110854 9.930275 8.107563 5.721438 41 42 43 44 45 41 H 0.000000 42 H 4.282633 0.000000 43 H 4.948334 2.524426 0.000000 44 H 4.477427 5.973210 4.512990 0.000000 45 H 4.571389 7.186812 6.069105 1.770368 0.000000 46 H 3.489804 6.386313 6.049857 4.763282 4.410818 47 H 4.893515 6.870771 5.983854 4.910487 4.828275 48 H 3.558667 5.131903 4.544807 4.418303 4.744617 46 47 48 46 H 0.000000 47 H 1.773260 0.000000 48 H 1.772378 1.768242 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299242 0.0724747 0.0654837 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5105434656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000910 0.000181 -0.000543 Rot= 1.000000 -0.000016 -0.000009 -0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 3002 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1332 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770578 A.U. after 8 cycles NFock= 8 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 -0.000047446 -0.000095115 -0.000027242 2 9 0.000021185 -0.000004064 0.000004177 3 9 0.000016693 -0.000007496 -0.000003587 4 8 0.000012269 -0.000043357 0.000053209 5 7 0.000109634 0.000036124 -0.000008286 6 7 -0.000012187 -0.000054212 0.000036448 7 7 0.000011266 0.000059933 -0.000061400 8 7 0.000032972 -0.000059005 -0.000011801 9 7 0.000017878 -0.000053917 0.000066074 10 6 -0.000097431 -0.000039047 -0.000001185 11 6 0.000039066 0.000041131 -0.000006424 12 6 -0.000031694 0.000006007 0.000032461 13 6 0.000041077 0.000001242 -0.000020981 14 6 -0.000100697 -0.000023804 -0.000015997 15 6 0.000030100 -0.000004105 -0.000005493 16 6 0.000017582 0.000139003 0.000031146 17 6 0.000023630 0.000102635 0.000017112 18 6 -0.000022709 -0.000042663 -0.000041800 19 6 -0.000011339 0.000087234 -0.000119517 20 6 -0.000020518 -0.000003910 0.000000678 21 6 -0.000022078 0.000014287 0.000028750 22 6 -0.000011317 -0.000005622 0.000045232 23 6 -0.000025997 -0.000024627 0.000028658 24 6 0.000053722 -0.000025462 -0.000018979 25 6 0.000036602 -0.000006492 -0.000010662 26 6 -0.000038846 0.000038129 0.000012991 27 6 -0.000007861 0.000023361 -0.000012810 28 6 0.000023531 -0.000004560 0.000002074 29 6 -0.000045637 0.000005622 0.000025771 30 6 -0.000001270 0.000012454 -0.000021305 31 6 0.000016223 -0.000021953 0.000011855 32 1 -0.000007544 -0.000006549 -0.000003480 33 1 -0.000006132 -0.000007212 0.000017633 34 1 0.000025885 -0.000003572 -0.000007126 35 1 -0.000002121 -0.000039142 0.000016201 36 1 0.000000316 0.000010492 0.000002180 37 1 0.000010252 -0.000009247 -0.000002236 38 1 -0.000010761 0.000002741 -0.000007497 39 1 -0.000005479 -0.000000782 -0.000008884 40 1 -0.000002444 -0.000004269 0.000009646 41 1 0.000003788 -0.000009859 -0.000008053 42 1 0.000001229 0.000003501 -0.000007613 43 1 0.000009202 0.000000141 -0.000000916 44 1 0.000010167 -0.000014259 0.000009600 45 1 -0.000018825 0.000016263 -0.000016596 46 1 -0.000010409 -0.000009438 -0.000005536 47 1 0.000003876 0.000014277 -0.000002790 48 1 -0.000007405 0.000009165 0.000006304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139003 RMS 0.000034387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074633 RMS 0.000020615 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= -3.68D-06 DEPred=-3.99D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 1.6726D-01 3.6476D-02 Trust test= 9.21D-01 RLast= 1.22D-02 DXMaxT set to 9.95D-02 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00304 0.00346 0.00738 0.00926 Eigenvalues --- 0.01071 0.01115 0.01297 0.01566 0.01581 Eigenvalues --- 0.01727 0.01811 0.01871 0.02011 0.02121 Eigenvalues --- 0.02127 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02221 0.02228 0.02237 0.02241 0.02245 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02385 0.02478 0.02527 0.02570 Eigenvalues --- 0.03015 0.03573 0.04416 0.04574 0.05102 Eigenvalues --- 0.05379 0.05552 0.05613 0.05764 0.05879 Eigenvalues --- 0.06897 0.08031 0.08530 0.09569 0.12744 Eigenvalues --- 0.15673 0.15961 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16016 0.16022 0.16046 0.16372 0.17550 Eigenvalues --- 0.18686 0.19276 0.20765 0.21984 0.22040 Eigenvalues --- 0.22340 0.22910 0.22967 0.23434 0.23648 Eigenvalues --- 0.23832 0.24228 0.24611 0.24929 0.24994 Eigenvalues --- 0.25000 0.25011 0.25182 0.25556 0.25884 Eigenvalues --- 0.26197 0.27741 0.28980 0.29570 0.30143 Eigenvalues --- 0.30716 0.32836 0.33578 0.34559 0.34679 Eigenvalues --- 0.34693 0.34717 0.34965 0.35033 0.35410 Eigenvalues --- 0.35482 0.35533 0.35551 0.35579 0.35618 Eigenvalues --- 0.35657 0.35838 0.35925 0.36100 0.36354 Eigenvalues --- 0.38456 0.39948 0.40372 0.42186 0.42794 Eigenvalues --- 0.43281 0.43489 0.44403 0.46081 0.46440 Eigenvalues --- 0.46979 0.47084 0.47210 0.47328 0.47508 Eigenvalues --- 0.48243 0.48519 0.48586 0.50559 0.52358 Eigenvalues --- 0.52535 0.53307 0.54114 0.55973 0.60191 Eigenvalues --- 0.64553 0.65351 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.11888155D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79664 0.10588 0.33444 -0.07709 -0.09318 RFO-DIIS coefs: -0.02529 -0.00617 -0.01820 -0.01701 Iteration 1 RMS(Cart)= 0.00127195 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27806 0.00001 -0.00024 0.00020 -0.00004 3.27802 R2 3.24746 -0.00001 0.00006 -0.00010 -0.00003 3.24743 R3 2.56446 -0.00002 0.00004 -0.00004 -0.00000 2.56446 R4 2.54388 0.00002 0.00001 -0.00001 0.00000 2.54388 R5 2.65893 0.00007 -0.00003 0.00009 0.00005 2.65898 R6 1.84666 -0.00001 0.00011 -0.00013 -0.00001 1.84664 R7 2.55587 -0.00005 -0.00003 -0.00005 -0.00008 2.55579 R8 2.53908 0.00003 -0.00003 0.00009 0.00006 2.53914 R9 2.73815 0.00004 -0.00014 0.00023 0.00009 2.73824 R10 2.48980 -0.00002 0.00004 -0.00004 -0.00001 2.48979 R11 2.56685 0.00005 -0.00008 0.00014 0.00006 2.56691 R12 2.49330 -0.00004 -0.00002 -0.00001 -0.00003 2.49327 R13 2.45771 0.00003 0.00003 0.00005 0.00007 2.45778 R14 2.61095 -0.00000 -0.00007 0.00005 -0.00002 2.61094 R15 2.18706 0.00007 -0.00005 0.00010 0.00004 2.18710 R16 2.04289 -0.00001 -0.00000 -0.00001 -0.00001 2.04288 R17 2.04163 -0.00001 0.00004 -0.00006 -0.00003 2.04161 R18 2.93226 0.00003 -0.00024 0.00034 0.00011 2.93236 R19 2.05926 -0.00002 0.00008 -0.00014 -0.00006 2.05920 R20 2.05850 -0.00002 0.00010 -0.00014 -0.00004 2.05846 R21 2.95376 0.00006 -0.00027 0.00047 0.00020 2.95396 R22 2.88273 0.00001 -0.00010 0.00021 0.00011 2.88284 R23 2.90108 -0.00000 0.00001 -0.00001 0.00001 2.90108 R24 2.84775 -0.00002 -0.00011 0.00006 -0.00005 2.84771 R25 2.06319 -0.00003 0.00010 -0.00018 -0.00008 2.06311 R26 2.06223 -0.00000 0.00001 -0.00002 -0.00000 2.06222 R27 2.06334 -0.00001 0.00006 -0.00010 -0.00005 2.06329 R28 2.06213 -0.00000 -0.00004 0.00005 0.00001 2.06214 R29 2.57680 0.00001 0.00002 0.00000 0.00002 2.57682 R30 2.03955 -0.00000 -0.00002 0.00003 0.00001 2.03956 R31 2.78459 0.00003 -0.00002 0.00006 0.00004 2.78463 R32 2.71000 -0.00004 0.00013 -0.00023 -0.00010 2.70990 R33 2.64383 0.00003 -0.00011 0.00020 0.00008 2.64391 R34 2.64231 0.00005 -0.00016 0.00027 0.00011 2.64243 R35 2.61454 0.00000 0.00005 -0.00008 -0.00003 2.61451 R36 2.04829 -0.00001 0.00003 -0.00006 -0.00003 2.04826 R37 2.64219 0.00003 -0.00014 0.00024 0.00010 2.64229 R38 2.04781 -0.00001 -0.00000 0.00000 -0.00000 2.04781 R39 2.64066 0.00002 -0.00008 0.00013 0.00005 2.64072 R40 2.61628 0.00000 0.00006 -0.00009 -0.00003 2.61625 R41 2.04803 -0.00000 -0.00002 0.00003 0.00001 2.04805 R42 2.04627 -0.00001 0.00002 -0.00004 -0.00002 2.04625 R43 2.63148 0.00002 -0.00005 0.00007 0.00002 2.63149 R44 2.63193 -0.00003 0.00000 -0.00002 -0.00002 2.63192 R45 2.61474 -0.00000 -0.00001 0.00004 0.00003 2.61477 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04328 R47 2.61329 0.00002 -0.00006 0.00010 0.00003 2.61332 R48 2.62503 -0.00002 0.00007 -0.00011 -0.00004 2.62500 R49 2.04675 0.00001 -0.00002 0.00004 0.00002 2.04677 R50 2.61185 0.00001 -0.00002 0.00002 -0.00001 2.61185 R51 2.04721 -0.00001 0.00001 -0.00003 -0.00001 2.04720 A1 1.56248 -0.00002 -0.00002 0.00001 -0.00001 1.56247 A2 1.86287 0.00005 0.00016 -0.00001 0.00014 1.86301 A3 1.90962 0.00005 0.00003 0.00007 0.00009 1.90971 A4 2.11297 -0.00005 0.00031 -0.00031 -0.00000 2.11297 A5 2.26026 0.00001 -0.00032 0.00024 -0.00007 2.26019 A6 1.79160 -0.00006 -0.00005 -0.00008 -0.00013 1.79147 A7 1.78811 -0.00006 -0.00000 -0.00011 -0.00011 1.78800 A8 1.96060 -0.00003 0.00007 -0.00018 -0.00011 1.96049 A9 2.00628 0.00007 0.00003 0.00012 0.00015 2.00643 A10 2.12469 -0.00004 -0.00002 -0.00010 -0.00011 2.12457 A11 2.15219 -0.00003 -0.00001 -0.00002 -0.00004 2.15216 A12 1.92916 0.00000 -0.00001 0.00001 0.00000 1.92917 A13 2.14592 -0.00002 0.00013 -0.00020 -0.00007 2.14585 A14 2.20806 0.00001 -0.00012 0.00019 0.00007 2.20813 A15 1.96758 -0.00001 0.00012 -0.00012 0.00000 1.96759 A16 1.89776 0.00000 -0.00036 0.00038 0.00002 1.89778 A17 1.85669 0.00001 0.00011 0.00007 0.00018 1.85687 A18 1.92683 0.00001 -0.00011 0.00012 0.00001 1.92684 A19 1.91585 0.00000 0.00004 -0.00009 -0.00005 1.91580 A20 1.89672 -0.00001 0.00021 -0.00038 -0.00017 1.89655 A21 1.91520 0.00000 -0.00004 0.00004 0.00000 1.91520 A22 1.92468 -0.00001 0.00018 -0.00027 -0.00009 1.92458 A23 1.86960 0.00002 0.00009 0.00009 0.00019 1.86978 A24 1.91191 0.00001 -0.00020 0.00024 0.00003 1.91195 A25 1.91420 -0.00003 0.00006 -0.00017 -0.00011 1.91409 A26 1.92788 0.00000 -0.00008 0.00007 -0.00001 1.92787 A27 1.94768 -0.00001 0.00019 -0.00028 -0.00010 1.94758 A28 1.93316 -0.00004 -0.00001 -0.00029 -0.00030 1.93285 A29 1.88216 0.00003 -0.00023 0.00052 0.00028 1.88244 A30 1.90773 0.00004 -0.00031 0.00051 0.00019 1.90792 A31 1.90160 -0.00002 0.00016 -0.00020 -0.00004 1.90156 A32 1.89025 -0.00001 0.00023 -0.00026 -0.00003 1.89022 A33 1.92344 0.00003 -0.00008 0.00019 0.00011 1.92355 A34 1.92610 -0.00001 0.00008 -0.00015 -0.00008 1.92603 A35 1.93374 -0.00002 0.00005 -0.00009 -0.00004 1.93370 A36 1.89599 -0.00000 -0.00004 0.00004 -0.00000 1.89599 A37 1.89542 0.00000 -0.00007 0.00011 0.00004 1.89546 A38 1.88819 0.00000 0.00006 -0.00009 -0.00003 1.88817 A39 1.98322 0.00002 0.00003 0.00004 0.00006 1.98329 A40 2.14177 -0.00001 0.00029 -0.00010 0.00019 2.14196 A41 2.15783 -0.00001 -0.00033 0.00007 -0.00026 2.15756 A42 1.92816 0.00002 0.00005 -0.00006 -0.00001 1.92815 A43 2.10956 -0.00001 -0.00007 0.00002 -0.00004 2.10952 A44 2.24527 -0.00001 0.00000 0.00002 0.00003 2.24530 A45 1.99023 0.00000 -0.00012 0.00019 0.00007 1.99029 A46 2.08635 0.00001 0.00005 -0.00007 -0.00002 2.08634 A47 2.20653 -0.00001 0.00008 -0.00012 -0.00004 2.20649 A48 2.11244 -0.00000 0.00002 -0.00004 -0.00002 2.11241 A49 2.09405 0.00000 0.00007 -0.00010 -0.00003 2.09402 A50 2.07670 0.00000 -0.00008 0.00013 0.00005 2.07675 A51 2.10759 -0.00000 0.00006 -0.00009 -0.00003 2.10756 A52 2.09793 0.00001 -0.00009 0.00015 0.00005 2.09798 A53 2.07753 -0.00000 0.00004 -0.00006 -0.00002 2.07751 A54 2.08958 -0.00001 0.00008 -0.00015 -0.00007 2.08952 A55 2.09941 -0.00001 0.00008 -0.00013 -0.00005 2.09936 A56 2.09415 0.00002 -0.00016 0.00028 0.00012 2.09427 A57 2.09324 -0.00000 0.00008 -0.00013 -0.00005 2.09319 A58 2.09458 -0.00003 0.00011 -0.00020 -0.00009 2.09449 A59 2.09536 0.00003 -0.00019 0.00033 0.00014 2.09550 A60 2.08982 -0.00003 0.00014 -0.00025 -0.00010 2.08972 A61 2.09388 0.00002 -0.00016 0.00028 0.00012 2.09400 A62 2.09948 0.00000 0.00002 -0.00003 -0.00001 2.09946 A63 2.10727 0.00001 -0.00001 0.00002 0.00001 2.10728 A64 2.08383 -0.00000 -0.00004 0.00007 0.00002 2.08386 A65 2.09205 -0.00001 0.00006 -0.00009 -0.00003 2.09202 A66 2.10586 0.00003 0.00000 0.00007 0.00007 2.10593 A67 2.13527 -0.00002 -0.00009 0.00008 -0.00001 2.13526 A68 2.04195 -0.00001 0.00008 -0.00014 -0.00006 2.04189 A69 2.09171 0.00001 -0.00007 0.00011 0.00004 2.09175 A70 2.09054 0.00001 0.00000 -0.00001 -0.00001 2.09053 A71 2.10093 -0.00001 0.00007 -0.00010 -0.00003 2.10090 A72 2.06813 -0.00000 -0.00002 0.00002 0.00000 2.06814 A73 2.07453 0.00002 -0.00006 0.00011 0.00005 2.07458 A74 2.14052 -0.00002 0.00007 -0.00012 -0.00005 2.14047 A75 2.06139 0.00001 -0.00005 0.00009 0.00004 2.06143 A76 2.09954 -0.00000 0.00004 -0.00007 -0.00003 2.09951 A77 2.12225 -0.00000 0.00001 -0.00002 -0.00001 2.12224 A78 2.07932 -0.00001 0.00003 -0.00007 -0.00004 2.07928 A79 2.12254 -0.00000 0.00002 -0.00003 -0.00001 2.12253 A80 2.08133 0.00001 -0.00005 0.00009 0.00005 2.08138 A81 2.07809 -0.00002 -0.00002 -0.00003 -0.00005 2.07804 A82 2.05362 0.00001 0.00009 -0.00010 -0.00002 2.05360 A83 2.15148 0.00002 -0.00007 0.00013 0.00007 2.15154 A84 3.14213 -0.00007 0.00027 -0.00108 -0.00080 3.14133 A85 3.14117 0.00005 0.00045 0.00153 0.00198 3.14315 D1 -0.00084 0.00006 0.00083 0.00059 0.00143 0.00059 D2 3.11265 0.00003 0.00032 0.00063 0.00095 3.11361 D3 0.00806 -0.00006 -0.00085 -0.00064 -0.00148 0.00657 D4 -3.11403 -0.00002 -0.00034 -0.00014 -0.00048 -3.11451 D5 1.26865 0.00001 0.00131 -0.00055 0.00076 1.26941 D6 -0.83897 -0.00000 0.00148 -0.00069 0.00078 -0.83819 D7 -2.93764 -0.00001 0.00142 -0.00068 0.00074 -2.93691 D8 0.00115 -0.00000 -0.00011 0.00003 -0.00008 0.00107 D9 3.11736 0.00000 0.00054 0.00003 0.00057 3.11793 D10 -0.00178 0.00000 0.00013 0.00002 0.00015 -0.00163 D11 -3.13456 0.00001 -0.00024 0.00034 0.00010 -3.13446 D12 -3.11520 -0.00000 -0.00060 0.00003 -0.00057 -3.11577 D13 0.03521 0.00000 -0.00098 0.00036 -0.00062 0.03459 D14 -1.56322 0.00001 0.00031 0.00076 0.00107 -1.56215 D15 2.57735 0.00000 0.00063 0.00042 0.00104 2.57839 D16 0.53745 0.00001 0.00050 0.00063 0.00113 0.53858 D17 1.54735 0.00001 0.00111 0.00075 0.00187 1.54922 D18 -0.59527 0.00001 0.00143 0.00041 0.00184 -0.59343 D19 -2.63517 0.00001 0.00131 0.00062 0.00193 -2.63324 D20 -0.00019 -0.00000 0.00006 -0.00007 -0.00001 -0.00020 D21 3.13425 0.00000 0.00006 0.00005 0.00011 3.13436 D22 -0.00084 0.00000 0.00002 0.00008 0.00010 -0.00074 D23 -3.13514 -0.00000 0.00001 -0.00004 -0.00002 -3.13517 D24 0.00154 -0.00000 -0.00009 -0.00006 -0.00015 0.00139 D25 3.13393 -0.00001 0.00030 -0.00040 -0.00010 3.13383 D26 -0.00662 -0.00004 -0.00058 -0.00038 -0.00095 -0.00757 D27 -3.11982 -0.00002 -0.00008 -0.00041 -0.00048 -3.12030 D28 0.01320 -0.00001 -0.00010 -0.00013 -0.00023 0.01297 D29 -3.14084 0.00000 0.00022 0.00000 0.00022 -3.14062 D30 0.92435 0.00001 0.00078 -0.00033 0.00045 0.92479 D31 3.03966 0.00001 0.00084 -0.00049 0.00035 3.04001 D32 -1.12488 -0.00000 0.00065 -0.00036 0.00029 -1.12460 D33 3.05062 0.00001 0.00032 0.00017 0.00048 3.05110 D34 -1.11725 0.00000 0.00038 0.00000 0.00039 -1.11687 D35 1.00139 -0.00000 0.00019 0.00013 0.00032 1.00171 D36 -1.14202 0.00000 0.00054 -0.00028 0.00025 -1.14176 D37 0.97330 -0.00000 0.00060 -0.00044 0.00016 0.97346 D38 3.09194 -0.00001 0.00041 -0.00032 0.00009 3.09203 D39 -1.05502 -0.00001 0.00057 -0.00008 0.00049 -1.05453 D40 1.07471 0.00001 0.00029 0.00016 0.00045 1.07517 D41 3.14028 -0.00001 0.00042 -0.00000 0.00041 3.14070 D42 3.11858 -0.00002 0.00064 -0.00011 0.00053 3.11911 D43 -1.03486 0.00000 0.00035 0.00014 0.00049 -1.03437 D44 1.03070 -0.00001 0.00048 -0.00003 0.00045 1.03116 D45 1.00821 0.00001 0.00074 -0.00009 0.00065 1.00887 D46 3.13795 0.00003 0.00046 0.00016 0.00062 3.13856 D47 -1.07967 0.00001 0.00059 -0.00001 0.00058 -1.07909 D48 -0.01024 0.00000 0.00020 0.00029 0.00049 -0.00975 D49 -3.13610 0.00000 0.00050 -0.00015 0.00035 -3.13575 D50 2.06730 0.00000 0.00024 0.00030 0.00054 2.06784 D51 -1.05856 0.00001 0.00054 -0.00015 0.00039 -1.05817 D52 -2.10687 0.00000 -0.00003 0.00052 0.00050 -2.10638 D53 1.05045 0.00000 0.00028 0.00008 0.00036 1.05081 D54 1.00280 -0.00001 -0.00054 0.00067 0.00013 1.00293 D55 3.09683 -0.00001 -0.00059 0.00074 0.00015 3.09697 D56 -1.09543 -0.00002 -0.00044 0.00047 0.00003 -1.09539 D57 -1.14152 0.00001 -0.00043 0.00088 0.00045 -1.14108 D58 0.95250 0.00002 -0.00048 0.00095 0.00047 0.95297 D59 3.04343 0.00000 -0.00033 0.00068 0.00035 3.04379 D60 3.07916 0.00001 -0.00062 0.00101 0.00039 3.07955 D61 -1.11000 0.00001 -0.00067 0.00108 0.00041 -1.10959 D62 0.98093 0.00000 -0.00051 0.00081 0.00030 0.98123 D63 2.38823 0.00001 -0.00073 -0.00003 -0.00076 2.38747 D64 -0.78429 -0.00001 -0.00128 0.00001 -0.00127 -0.78556 D65 -1.74200 0.00001 -0.00072 -0.00024 -0.00096 -1.74296 D66 1.36867 -0.00002 -0.00127 -0.00020 -0.00147 1.36720 D67 0.32758 0.00001 -0.00058 -0.00033 -0.00091 0.32667 D68 -2.84493 -0.00002 -0.00113 -0.00029 -0.00142 -2.84636 D69 -0.01355 0.00005 0.00072 0.00057 0.00129 -0.01226 D70 3.14150 0.00004 0.00038 0.00042 0.00080 -3.14088 D71 3.10660 0.00001 0.00016 0.00003 0.00019 3.10679 D72 -0.02153 -0.00001 -0.00018 -0.00012 -0.00030 -0.02183 D73 2.84309 -0.00001 -0.00020 0.00030 0.00010 2.84319 D74 -0.30027 -0.00000 -0.00018 0.00031 0.00013 -0.30014 D75 -0.31263 0.00001 0.00016 0.00046 0.00061 -0.31202 D76 2.82719 0.00001 0.00018 0.00047 0.00065 2.82784 D77 3.12944 0.00000 0.00004 -0.00003 0.00001 3.12944 D78 -0.02992 0.00000 -0.00007 0.00017 0.00010 -0.02982 D79 -0.01040 -0.00000 0.00002 -0.00005 -0.00003 -0.01043 D80 3.11343 0.00000 -0.00010 0.00016 0.00006 3.11349 D81 -3.13264 -0.00000 -0.00003 -0.00000 -0.00003 -3.13267 D82 0.00117 -0.00000 0.00003 -0.00009 -0.00007 0.00110 D83 0.00722 0.00000 -0.00000 0.00001 0.00001 0.00723 D84 3.14102 -0.00000 0.00005 -0.00008 -0.00003 3.14100 D85 0.00657 0.00000 -0.00002 0.00008 0.00006 0.00663 D86 3.13910 0.00000 -0.00006 0.00011 0.00005 3.13915 D87 -3.11747 -0.00000 0.00009 -0.00013 -0.00004 -3.11750 D88 0.01507 -0.00000 0.00005 -0.00009 -0.00004 0.01503 D89 3.13870 -0.00000 -0.00003 -0.00006 -0.00009 3.13861 D90 0.00054 -0.00000 0.00001 -0.00008 -0.00006 0.00048 D91 0.00614 -0.00000 0.00001 -0.00009 -0.00008 0.00606 D92 -3.13202 -0.00000 0.00005 -0.00011 -0.00005 -3.13208 D93 3.14136 0.00000 0.00004 0.00003 0.00007 3.14142 D94 0.00310 0.00000 -0.00002 0.00010 0.00008 0.00318 D95 -0.00367 0.00000 -0.00000 0.00004 0.00004 -0.00363 D96 3.14126 0.00000 -0.00006 0.00011 0.00005 3.14131 D97 -0.00027 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D98 -3.13404 0.00000 -0.00006 0.00008 0.00002 -3.13401 D99 3.13797 -0.00000 0.00006 -0.00008 -0.00003 3.13795 D100 0.00420 0.00000 -0.00000 0.00001 0.00001 0.00421 D101 -3.12652 0.00000 0.00004 -0.00015 -0.00011 -3.12663 D102 0.01472 0.00000 -0.00003 0.00006 0.00003 0.01476 D103 0.00015 -0.00000 -0.00025 0.00027 0.00003 0.00018 D104 3.14140 0.00000 -0.00032 0.00049 0.00017 3.14157 D105 -0.01205 0.00000 -0.00028 0.00060 0.00032 -0.01173 D106 3.12650 0.00000 0.00006 0.00001 0.00007 3.12657 D107 -3.13845 0.00001 0.00001 0.00017 0.00018 -3.13827 D108 0.00010 0.00000 0.00036 -0.00042 -0.00007 0.00003 D109 3.14095 0.00000 0.00007 -0.00006 0.00001 3.14096 D110 -0.00023 -0.00000 0.00001 -0.00002 -0.00001 -0.00024 D111 -0.00029 -0.00000 0.00015 -0.00027 -0.00013 -0.00042 D112 -3.14148 -0.00001 0.00009 -0.00023 -0.00015 3.14156 D113 -3.14113 0.00000 0.00007 -0.00007 0.00000 -3.14113 D114 0.00047 -0.00000 -0.00000 -0.00003 -0.00003 0.00044 D115 0.00005 0.00000 0.00013 -0.00011 0.00002 0.00007 D116 -3.14153 0.00000 0.00006 -0.00007 -0.00001 -3.14154 D117 0.00020 -0.00000 -0.00003 -0.00003 -0.00006 0.00014 D118 -3.14089 -0.00000 -0.00002 -0.00007 -0.00009 -3.14097 D119 -3.14140 -0.00000 0.00004 -0.00007 -0.00003 -3.14143 D120 0.00070 -0.00000 0.00005 -0.00011 -0.00005 0.00064 D121 3.13831 -0.00000 0.00012 -0.00028 -0.00016 3.13815 D122 -0.00028 0.00000 -0.00022 0.00030 0.00008 -0.00019 D123 -0.00378 -0.00000 0.00011 -0.00025 -0.00014 -0.00391 D124 3.14082 0.00000 -0.00023 0.00034 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007061 0.000006 NO RMS Displacement 0.001272 0.000004 NO Predicted change in Energy=-5.349799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978641 7.924407 6.672454 2 9 0 -1.990332 10.819827 2.821954 3 9 0 2.365676 9.377236 -0.056245 4 8 0 1.084146 8.418780 4.468650 5 7 0 1.126130 11.195819 5.090694 6 7 0 2.140661 10.917259 5.940576 7 7 0 2.706008 12.617820 4.569462 8 7 0 -0.492346 7.381853 6.489538 9 7 0 3.769618 4.256616 11.990472 10 6 0 3.059956 11.793256 5.589234 11 6 0 1.484456 12.208969 4.284133 12 6 0 -0.102322 10.427747 5.115552 13 6 0 -0.055611 9.191383 4.179008 14 6 0 -1.351401 8.338916 4.373216 15 6 0 -1.368612 7.117478 3.443380 16 6 0 -1.478518 7.879037 5.802631 17 6 0 -2.194085 7.227582 8.033347 18 6 0 -0.874544 7.012742 7.764935 19 6 0 2.986234 4.725040 11.278865 20 6 0 0.121320 6.430657 8.681901 21 6 0 -0.114007 6.372841 10.059852 22 6 0 0.818853 5.812106 10.913981 23 6 0 2.014593 5.303898 10.397254 24 6 0 2.264952 5.363447 9.023747 25 6 0 1.322864 5.923325 8.177737 26 6 0 0.068791 9.649780 2.729302 27 6 0 1.177706 9.295490 1.965158 28 6 0 1.281855 9.735315 0.657386 29 6 0 0.318987 10.526185 0.057511 30 6 0 -0.792610 10.886871 0.808396 31 6 0 -0.894102 10.446428 2.114531 32 1 0 4.017103 11.844393 6.089147 33 1 0 0.832447 12.613275 3.523459 34 1 0 0.913684 7.974629 5.322227 35 1 0 -2.208116 8.974182 4.139982 36 1 0 -2.744293 7.001224 8.933847 37 1 0 -1.027106 6.783770 10.474834 38 1 0 0.629722 5.773337 11.980298 39 1 0 3.192354 4.969345 8.624764 40 1 0 1.511597 5.964194 7.112267 41 1 0 1.952843 8.678073 2.397681 42 1 0 0.439230 10.849053 -0.969333 43 1 0 -1.581168 11.504056 0.395034 44 1 0 -0.929519 11.081574 4.840484 45 1 0 -0.241676 10.104088 6.146268 46 1 0 -0.485795 6.499671 3.616127 47 1 0 -2.258949 6.512796 3.627195 48 1 0 -1.377390 7.427237 2.397068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917983 0.000000 3 F 8.714806 5.416633 0.000000 4 O 4.648376 4.234271 4.799545 0.000000 5 N 5.482085 3.873099 5.597741 2.846164 0.000000 6 N 5.974953 5.176911 6.195496 3.086291 1.352468 7 N 7.665895 5.323737 5.658125 4.502504 2.188557 8 N 2.551370 5.245455 7.416005 2.764875 4.372936 9 N 9.342002 12.661535 13.164923 9.006285 10.136444 10 C 7.253000 5.840446 6.179855 4.067754 2.084503 11 C 6.631801 4.017690 5.256818 3.815734 1.343656 12 C 4.118721 2.996481 5.825983 2.421185 1.449017 13 C 4.045567 2.869943 4.882063 1.407072 2.499090 14 C 2.847144 2.994923 5.874938 2.438724 3.849005 15 C 3.697330 3.805272 5.594532 2.959828 5.056703 16 C 1.734653 4.218369 7.165812 2.939060 4.276925 17 C 1.718465 6.332800 9.531733 4.987266 5.952306 18 C 2.540054 6.338134 8.789808 4.083981 5.352793 19 C 8.187472 11.551276 12.268363 7.977511 9.144639 20 C 3.984837 7.619899 9.490767 4.757221 6.050883 21 C 4.699783 8.699624 10.840233 6.073136 7.035026 22 C 6.072342 9.922182 11.638243 6.957545 7.936590 23 C 6.758224 10.190685 11.224571 6.761403 7.978952 24 C 6.291452 9.292027 9.928087 5.610551 7.126177 25 C 4.977264 7.977306 8.989740 4.476786 6.112916 26 C 5.273728 2.370144 3.620668 2.360431 3.014030 27 C 6.427576 3.618587 2.346066 2.654213 3.658263 28 C 7.590274 4.070471 1.346164 4.037089 4.670283 29 C 7.835884 3.614046 2.349885 4.948208 5.141286 30 C 6.924024 2.343811 3.605741 4.796993 4.702669 31 C 5.610754 1.357054 4.059753 3.683299 3.674299 32 H 8.040334 6.914735 6.824948 4.791980 3.126544 33 H 6.813666 3.417111 5.063301 4.307032 2.133461 34 H 4.120174 4.772822 5.744872 0.977201 3.236481 35 H 2.847657 2.278384 6.220157 3.354919 4.117854 36 H 2.453789 7.246062 10.610324 6.050156 6.880743 37 H 4.423532 8.705408 11.364008 6.573043 7.286396 38 H 6.769092 10.779936 12.683848 7.976825 8.781593 39 H 7.115131 9.734525 9.771020 5.797968 7.451705 40 H 4.919157 7.365287 7.985353 3.632687 5.621854 41 H 6.569721 4.507299 2.584766 2.260703 3.778203 42 H 8.867486 4.503053 2.590593 5.991144 6.108684 43 H 7.360219 2.554511 4.506061 5.763433 5.428968 44 H 4.186015 2.295277 6.143373 3.359104 2.073970 45 H 3.538200 3.823760 6.767405 2.722585 2.043773 46 H 4.193483 4.643069 5.467868 2.621925 5.179427 47 H 3.432813 4.389884 6.569620 3.939175 5.960814 48 H 4.592397 3.473599 4.881781 3.366566 5.265496 6 7 8 9 10 6 N 0.000000 7 N 2.256431 0.000000 8 N 4.442205 6.428959 0.000000 9 N 9.144337 11.229977 7.628349 0.000000 10 C 1.317541 1.358352 5.734969 9.913647 0.000000 11 C 2.200665 1.319380 5.663269 11.307057 2.087656 12 C 2.439521 3.602965 3.364138 10.016950 3.476923 13 C 3.302330 4.418085 2.967101 10.000163 4.297120 14 C 4.615081 5.900009 2.476442 10.045526 5.733344 15 C 5.743633 6.937172 3.180694 10.374907 6.788210 16 C 4.727397 6.441042 1.300603 8.885619 5.997032 17 C 6.064935 8.066231 2.302838 7.749273 7.377263 18 C 5.259753 7.378909 1.381649 6.857086 6.562566 19 C 8.219239 10.362943 6.488206 1.157366 9.073974 20 C 5.632246 7.865987 2.467350 5.383602 6.852564 21 C 6.534807 8.780469 3.729395 4.825789 7.709822 22 C 7.248760 9.493789 4.874325 3.505053 8.315626 23 C 7.168521 9.377349 5.086539 2.591381 8.143808 24 C 6.353442 8.524149 4.254277 3.505787 7.332827 25 C 5.532907 7.729748 2.876162 4.827159 6.646347 26 C 4.026342 4.376113 4.426934 11.338060 4.660554 27 C 4.400156 4.489542 5.188554 11.515866 4.787027 28 C 5.481481 5.063733 6.534567 12.831365 5.632041 29 C 6.171053 5.516386 7.205280 13.914377 6.302249 30 C 5.911369 5.420529 6.682117 13.777265 6.206465 31 C 4.906128 4.868513 5.356651 12.553814 5.433422 32 H 2.098257 2.150954 6.356863 9.615676 1.081045 33 H 3.229605 2.145781 6.157961 12.253612 3.146689 34 H 3.247600 5.033717 1.921176 8.151409 4.388587 35 H 5.092107 6.132631 3.316594 10.937043 6.148178 36 H 6.939581 8.961015 3.345264 7.701095 8.236462 37 H 6.905069 9.101962 4.065250 5.629585 8.103586 38 H 8.075959 10.299437 5.830507 3.487046 9.109948 39 H 6.609735 8.670708 4.894527 3.488438 7.469788 40 H 5.128492 7.222411 2.532456 5.640157 6.220531 41 H 4.195395 4.561305 4.939882 10.717816 4.595223 42 H 7.116627 6.240600 8.277927 14.916710 7.125625 43 H 6.704430 6.086559 7.437813 14.683680 6.971612 44 H 3.265458 3.956079 4.074118 10.944600 4.121047 45 H 2.525686 4.182584 2.755219 9.189022 3.750247 46 H 5.640605 6.966219 3.005791 9.657613 6.669898 47 H 6.641355 7.925275 3.474068 10.553594 7.747490 48 H 6.092076 6.952380 4.187323 11.339221 6.995862 11 12 13 14 15 11 C 0.000000 12 C 2.526238 0.000000 13 C 3.389496 1.551739 0.000000 14 C 4.798680 2.544499 1.563166 0.000000 15 C 5.896621 3.918868 2.562459 1.535187 0.000000 16 C 5.461992 2.976896 2.526473 1.506943 2.481555 17 C 7.238956 4.809372 4.825507 3.916854 4.664904 18 C 6.684433 4.390651 4.275044 3.672859 4.350966 19 C 10.353299 8.946869 8.922388 8.919819 9.278106 20 C 7.388328 5.361491 5.284786 4.937117 5.489419 21 C 8.365071 6.394412 6.521650 6.142836 6.775413 22 C 9.236763 7.468232 7.585781 7.340054 7.892964 23 C 9.237495 7.657123 7.620031 7.538587 7.943016 24 C 8.362673 6.820932 6.596181 6.599915 6.886211 25 C 7.395647 5.630093 5.345113 5.240340 5.575319 26 C 3.312258 2.515691 1.525533 2.537275 2.998097 27 C 3.736322 3.584057 2.536344 3.620796 3.662323 28 C 4.394690 4.719179 3.806113 4.763545 4.651861 29 C 4.696212 5.076512 4.348420 5.118559 5.092286 30 C 4.360472 4.386216 3.844330 4.417269 4.635002 31 C 3.670321 3.103770 2.557395 3.122881 3.615648 32 H 3.131341 4.463680 5.222461 6.637291 7.638699 33 H 1.080372 2.860959 3.595516 4.874569 5.920714 34 H 4.396938 2.663226 1.930537 2.482728 3.077928 35 H 4.911182 2.738422 2.163788 1.091752 2.153456 36 H 8.162277 5.770654 5.885091 4.952668 5.661381 37 H 8.606132 6.546426 6.810127 6.305029 7.047647 38 H 10.068709 8.326113 8.544756 8.268903 8.870120 39 H 8.612210 7.277610 6.938273 7.076396 7.229358 40 H 6.855384 5.149263 4.634101 4.619357 4.804830 41 H 4.030548 3.830390 2.733221 3.864685 3.815888 42 H 5.526371 6.123448 5.431220 6.168466 6.055162 43 H 5.002003 5.062481 4.689801 5.088893 5.345995 44 H 2.721731 1.089682 2.184969 2.813983 4.225962 45 H 3.298122 1.089289 2.176641 2.736976 4.182753 46 H 6.076529 4.221979 2.783380 2.169166 1.091281 47 H 6.847703 4.710954 3.511982 2.171383 1.091846 48 H 5.883548 4.244881 2.834540 2.176463 1.091237 16 17 18 19 20 16 C 0.000000 17 C 2.431568 0.000000 18 C 2.228427 1.363595 0.000000 19 C 7.737625 6.605438 5.699727 0.000000 20 C 3.598261 2.533143 1.473565 4.226237 0.000000 21 C 4.717462 3.027215 2.500907 3.716548 1.399097 22 C 5.972940 4.402206 3.771686 2.452018 2.418954 23 C 6.320105 5.196305 4.265719 1.434015 2.792222 24 C 5.542324 4.933448 3.763140 2.452216 2.418875 25 C 4.160971 3.753780 2.487134 3.717483 1.398311 26 C 3.869761 6.254642 5.762070 10.288807 6.767492 27 C 4.877301 7.243490 6.562018 10.531140 7.378201 28 C 6.126906 8.530867 7.910734 11.866911 8.755595 29 C 6.576079 8.989453 8.554132 12.910703 9.549477 30 C 5.870258 8.219152 7.962979 12.723150 9.093140 31 C 4.531569 6.861728 6.611932 11.479385 7.764525 32 H 6.782918 7.979581 7.076816 8.870234 7.155979 33 H 5.740051 7.648835 7.229793 11.269843 8.083315 34 H 2.441834 4.191238 3.176445 7.094845 3.781415 35 H 2.120391 4.267212 4.331968 9.797965 5.703053 36 H 3.489592 1.079290 2.205096 6.596898 2.932706 37 H 4.820048 2.742201 2.723832 4.581674 2.158282 38 H 6.858733 5.066275 4.644161 2.672842 3.401466 39 H 6.184479 5.870531 4.631893 2.673279 3.401462 40 H 3.784515 4.022017 2.686838 4.590272 2.148071 41 H 4.899631 7.145745 6.290855 9.775980 6.920749 42 H 7.639257 10.054733 9.629679 13.928716 10.619304 43 H 6.511022 8.775404 8.659483 13.611538 9.864583 44 H 3.388712 5.162050 5.011071 9.858570 6.123053 45 H 2.568796 3.955661 3.546410 8.105375 4.478314 46 H 2.769288 4.791654 4.198450 8.597782 5.102491 47 H 2.684811 4.464225 4.391744 9.447542 5.587707 48 H 3.436890 5.698640 5.407278 10.258138 6.537463 21 22 23 24 25 21 C 0.000000 22 C 1.383542 0.000000 23 C 2.405705 1.398241 0.000000 24 C 2.784212 2.421876 1.397407 0.000000 25 C 2.410191 2.784498 2.405916 1.384459 0.000000 26 C 8.031732 9.070794 9.026091 7.925643 6.718974 27 C 8.702556 9.609588 9.366612 8.152714 7.070269 28 C 10.082710 10.991073 10.725642 9.490822 8.431407 29 C 10.839030 11.846322 11.707162 10.527774 9.387873 30 C 10.316318 11.422474 11.445356 10.360932 9.133412 31 C 8.962744 10.091654 10.173967 9.140765 7.882631 32 H 7.922780 8.360402 8.083805 7.326976 6.832289 33 H 9.086431 10.043700 10.103144 9.212234 8.164450 34 H 5.105582 5.996100 5.839581 4.727097 3.539663 35 H 6.796847 8.065255 8.393790 7.543004 6.170820 36 H 2.929362 4.246286 5.260178 5.270953 4.274966 37 H 1.083893 2.131794 3.383486 3.867897 3.396967 38 H 2.144913 1.083654 2.155057 3.403408 3.868128 39 H 3.867984 3.403567 2.154244 1.083779 2.145904 40 H 3.390847 3.867307 3.388235 2.140607 1.082829 41 H 8.264069 9.056880 8.682283 7.415451 6.433860 42 H 11.915766 12.912324 12.744796 11.544990 10.426529 43 H 11.040409 12.198633 12.305115 11.267405 10.007418 44 H 7.076654 8.228698 8.539733 7.771829 6.543549 45 H 5.408756 6.502071 6.797312 6.085783 4.904430 46 H 6.455688 7.445370 7.325674 6.172518 4.940821 47 H 6.782289 7.941101 8.096807 7.135086 5.821021 48 H 7.837484 8.942592 8.945228 7.838289 6.555094 26 27 28 29 30 26 C 0.000000 27 C 1.392527 0.000000 28 C 2.402431 1.383676 0.000000 29 C 2.822968 2.427164 1.382910 0.000000 30 C 2.441779 2.784374 2.377455 1.389090 0.000000 31 C 1.392750 2.374733 2.713622 2.389409 1.382129 32 H 5.629747 5.618395 6.436910 7.196830 7.206700 33 H 3.161670 3.681739 4.086440 4.078281 3.604559 34 H 3.200505 3.617222 4.999631 5.880590 5.636246 35 H 2.762382 4.036941 4.988757 5.045942 4.094082 36 H 7.309218 8.319156 9.601298 10.029874 9.215762 37 H 8.331163 9.142457 10.508340 11.150707 10.503831 38 H 10.046013 10.630564 12.013779 12.838963 12.368616 39 H 8.149821 8.192966 9.478586 10.608135 10.582659 40 H 5.905558 6.140174 7.479279 8.485496 8.323515 41 H 2.145656 1.081257 2.143971 3.400205 3.865505 42 H 3.905814 3.401492 2.143979 1.083103 2.163141 43 H 3.407273 3.867097 3.375525 2.163502 1.083332 44 H 2.739297 3.987229 4.919441 4.974339 4.039107 45 H 3.460988 4.488893 5.708324 6.129067 5.423021 46 H 3.319218 3.648224 4.727380 5.433620 5.217760 47 H 4.008148 4.724019 5.633976 5.957826 5.406322 48 H 2.672361 3.194594 3.927506 4.237298 3.851612 31 32 33 34 35 31 C 0.000000 32 H 6.470843 0.000000 33 H 3.108258 4.161246 0.000000 34 H 4.434771 5.019408 4.975862 0.000000 35 H 2.827825 7.126760 4.782062 3.484601 0.000000 36 H 7.861024 8.790056 8.576741 5.231836 5.211639 37 H 9.128385 8.383806 9.260814 5.633309 6.806103 38 H 11.022394 9.112504 10.878602 7.018279 8.931366 39 H 9.438257 7.373998 9.488000 5.013065 8.081897 40 H 7.131281 6.473104 7.586241 2.757461 5.633007 41 H 3.363383 5.283339 4.243639 3.182398 4.520716 42 H 3.383800 7.975840 4.842756 6.933336 6.052164 43 H 2.132441 7.992458 4.104016 6.554263 4.562670 44 H 2.799193 5.158500 2.680520 3.644528 2.562540 45 H 4.098506 4.600992 3.785352 2.559003 3.027995 46 H 4.242452 7.413364 6.254798 2.654208 3.060069 47 H 4.429946 8.595112 6.839834 3.882742 2.514748 48 H 3.070653 7.889440 5.748662 3.755691 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.317469 0.000000 38 H 4.708775 2.456110 0.000000 39 H 6.282344 4.951640 4.298034 0.000000 40 H 4.744068 4.292270 4.950946 2.470287 0.000000 41 H 8.221701 8.815264 10.100232 7.353068 5.457761 42 H 11.091149 12.232973 13.910145 11.584359 9.503898 43 H 9.723151 11.144077 13.112876 11.541984 9.239939 44 H 6.057911 7.087069 9.032473 8.286734 6.107997 45 H 4.864304 5.511615 7.317831 6.655906 4.598460 46 H 5.799182 6.885899 8.469434 6.399775 4.061933 47 H 5.351137 6.962832 8.869360 7.554775 5.163690 48 H 6.691740 8.110922 9.929864 8.106047 5.720126 41 42 43 44 45 41 H 0.000000 42 H 4.282635 0.000000 43 H 4.948333 2.524387 0.000000 44 H 4.477959 5.973401 4.512777 0.000000 45 H 4.571798 7.186820 6.068842 1.770221 0.000000 46 H 3.489555 6.387428 6.051376 4.763379 4.410559 47 H 4.892782 6.871053 5.984892 4.910518 4.828301 48 H 3.557393 5.132406 4.546440 4.418715 4.744668 46 47 48 46 H 0.000000 47 H 1.773237 0.000000 48 H 1.772407 1.768209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299387 0.0724687 0.0654906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5164803556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000227 0.000352 -0.000462 Rot= 1.000000 -0.000013 0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2927 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2806 2687. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770611 A.U. after 8 cycles NFock= 8 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 -0.000008034 0.000030709 0.000007966 2 9 0.000002286 -0.000014486 -0.000001109 3 9 0.000010151 -0.000003938 -0.000003995 4 8 0.000002810 -0.000014162 -0.000016785 5 7 0.000006489 0.000031808 -0.000018152 6 7 0.000005007 -0.000001744 0.000008616 7 7 0.000003408 0.000026371 -0.000014875 8 7 -0.000018915 -0.000007570 0.000018587 9 7 0.000034955 0.000028761 0.000017088 10 6 -0.000019667 -0.000035547 0.000012113 11 6 0.000017058 -0.000001936 0.000000284 12 6 -0.000007198 -0.000026456 0.000013363 13 6 0.000015701 0.000028746 -0.000017541 14 6 -0.000048187 -0.000032494 -0.000017345 15 6 0.000024984 0.000007345 -0.000002227 16 6 0.000020104 0.000000434 -0.000017046 17 6 0.000000737 -0.000015614 -0.000026973 18 6 0.000011774 0.000007789 0.000011755 19 6 -0.000054891 -0.000068336 -0.000023014 20 6 0.000002286 0.000001123 0.000005285 21 6 -0.000005591 -0.000003079 -0.000020321 22 6 0.000027091 -0.000009817 0.000011951 23 6 0.000007371 0.000034945 0.000005927 24 6 0.000017699 -0.000008641 0.000014469 25 6 -0.000018892 0.000006607 0.000001485 26 6 -0.000021378 0.000003764 0.000019924 27 6 -0.000005197 0.000009870 -0.000010676 28 6 0.000004853 -0.000001128 0.000020238 29 6 -0.000017400 -0.000001445 0.000004046 30 6 0.000004021 0.000004070 -0.000015390 31 6 0.000009763 -0.000002878 0.000034535 32 1 0.000000348 0.000000609 -0.000002937 33 1 -0.000008807 -0.000000999 0.000006903 34 1 0.000013695 0.000009556 0.000008384 35 1 -0.000003827 -0.000000439 0.000001599 36 1 0.000002274 -0.000000831 -0.000004008 37 1 0.000001951 -0.000003929 -0.000003783 38 1 0.000004082 -0.000000581 -0.000006771 39 1 -0.000007214 0.000002768 0.000004159 40 1 -0.000007897 0.000000846 0.000001225 41 1 0.000006914 -0.000005903 -0.000003232 42 1 0.000000707 0.000002093 -0.000002120 43 1 0.000004212 0.000000757 0.000000627 44 1 0.000010196 0.000002361 -0.000005275 45 1 0.000001813 0.000013720 0.000000788 46 1 -0.000010371 -0.000002851 -0.000005385 47 1 -0.000008614 0.000001070 -0.000000738 48 1 -0.000002659 0.000008685 0.000008382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068336 RMS 0.000015634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079048 RMS 0.000010304 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= -3.36D-07 DEPred=-5.35D-07 R= 6.27D-01 Trust test= 6.27D-01 RLast= 6.82D-03 DXMaxT set to 9.95D-02 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00302 0.00336 0.00742 0.00959 Eigenvalues --- 0.01049 0.01115 0.01292 0.01564 0.01611 Eigenvalues --- 0.01811 0.01814 0.01972 0.02116 0.02126 Eigenvalues --- 0.02152 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 --- 0.02324 0.02401 0.02486 0.02528 0.02574 Eigenvalues --- 0.03085 0.04416 0.04553 0.04795 0.05131 Eigenvalues --- 0.05406 0.05539 0.05616 0.05844 0.06035 Eigenvalues --- 0.06936 0.08033 0.08420 0.09603 0.12751 Eigenvalues --- 0.15631 0.15835 0.15973 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16132 0.16347 0.17305 Eigenvalues --- 0.18682 0.19239 0.20855 0.21965 0.22032 Eigenvalues --- 0.22351 0.22890 0.23187 0.23497 0.23703 Eigenvalues --- 0.23787 0.24347 0.24662 0.24924 0.24992 Eigenvalues --- 0.24995 0.25017 0.25186 0.25349 0.25852 Eigenvalues --- 0.26415 0.27782 0.28977 0.29634 0.30552 Eigenvalues --- 0.30752 0.32791 0.33523 0.34574 0.34645 Eigenvalues --- 0.34697 0.34747 0.34944 0.35044 0.35387 Eigenvalues --- 0.35468 0.35533 0.35575 0.35596 0.35614 Eigenvalues --- 0.35650 0.35839 0.35932 0.36099 0.36298 Eigenvalues --- 0.38382 0.40283 0.40370 0.42177 0.42795 Eigenvalues --- 0.43333 0.43514 0.44355 0.46079 0.46579 Eigenvalues --- 0.47030 0.47087 0.47236 0.47324 0.47684 Eigenvalues --- 0.48209 0.48571 0.49334 0.50544 0.52364 Eigenvalues --- 0.52418 0.53286 0.54069 0.55956 0.60203 Eigenvalues --- 0.64517 0.65065 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.69140103D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95617 0.29996 -0.07264 -0.08819 -0.06600 RFO-DIIS coefs: -0.05633 0.01408 0.00624 0.00381 0.00289 Iteration 1 RMS(Cart)= 0.00142560 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27802 0.00000 -0.00005 0.00003 -0.00002 3.27800 R2 3.24743 -0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56446 -0.00001 0.00003 -0.00003 0.00000 2.56446 R4 2.54388 0.00001 -0.00005 0.00004 -0.00001 2.54387 R5 2.65898 0.00001 -0.00011 0.00012 0.00001 2.65899 R6 1.84664 0.00000 -0.00002 0.00000 -0.00002 1.84663 R7 2.55579 -0.00000 0.00003 -0.00007 -0.00004 2.55576 R8 2.53914 -0.00000 -0.00000 0.00003 0.00003 2.53917 R9 2.73824 0.00001 -0.00004 0.00006 0.00002 2.73827 R10 2.48979 -0.00002 0.00002 -0.00004 -0.00002 2.48978 R11 2.56691 0.00002 -0.00002 0.00007 0.00005 2.56696 R12 2.49327 -0.00000 0.00004 -0.00006 -0.00002 2.49324 R13 2.45778 0.00001 0.00004 0.00001 0.00005 2.45783 R14 2.61094 0.00000 0.00000 -0.00001 -0.00001 2.61093 R15 2.18710 0.00002 -0.00000 0.00003 0.00002 2.18713 R16 2.04288 -0.00000 0.00002 -0.00003 -0.00001 2.04287 R17 2.04161 0.00000 0.00001 -0.00001 -0.00000 2.04160 R18 2.93236 0.00001 0.00002 0.00002 0.00004 2.93240 R19 2.05920 -0.00000 -0.00002 -0.00001 -0.00003 2.05917 R20 2.05846 -0.00000 0.00000 -0.00001 -0.00001 2.05845 R21 2.95396 0.00003 0.00004 0.00010 0.00014 2.95410 R22 2.88284 -0.00004 0.00009 -0.00012 -0.00003 2.88281 R23 2.90108 -0.00001 -0.00000 -0.00001 -0.00002 2.90107 R24 2.84771 0.00000 0.00006 -0.00009 -0.00003 2.84768 R25 2.06311 0.00000 -0.00001 -0.00002 -0.00002 2.06309 R26 2.06222 -0.00001 -0.00000 -0.00001 -0.00001 2.06221 R27 2.06329 0.00001 -0.00002 0.00001 -0.00001 2.06328 R28 2.06214 -0.00001 0.00002 -0.00003 -0.00001 2.06213 R29 2.57682 -0.00000 -0.00000 0.00001 0.00001 2.57683 R30 2.03956 -0.00000 0.00001 -0.00001 -0.00000 2.03956 R31 2.78463 0.00002 -0.00002 0.00006 0.00004 2.78467 R32 2.70990 -0.00000 -0.00002 -0.00002 -0.00004 2.70986 R33 2.64391 -0.00001 0.00003 -0.00001 0.00002 2.64393 R34 2.64243 -0.00001 0.00004 -0.00002 0.00002 2.64245 R35 2.61451 0.00002 -0.00004 0.00006 0.00001 2.61453 R36 2.04826 -0.00000 0.00000 -0.00002 -0.00002 2.04825 R37 2.64229 -0.00002 0.00005 -0.00004 0.00001 2.64231 R38 2.04781 -0.00001 0.00001 -0.00002 -0.00001 2.04780 R39 2.64072 -0.00001 0.00002 -0.00001 0.00001 2.64072 R40 2.61625 0.00002 -0.00004 0.00005 0.00001 2.61626 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 2.63149 0.00000 -0.00000 0.00001 0.00001 2.63150 R44 2.63192 -0.00003 0.00002 -0.00007 -0.00005 2.63187 R45 2.61477 -0.00002 0.00004 -0.00004 -0.00000 2.61477 R46 2.04328 0.00001 -0.00001 0.00002 0.00001 2.04329 R47 2.61332 0.00001 0.00000 0.00002 0.00003 2.61335 R48 2.62500 -0.00000 -0.00000 -0.00001 -0.00002 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61185 0.00001 -0.00002 0.00003 0.00001 2.61185 R51 2.04720 -0.00000 0.00000 -0.00001 -0.00001 2.04719 A1 1.56247 -0.00001 0.00008 -0.00010 -0.00002 1.56245 A2 1.86301 0.00001 -0.00019 0.00033 0.00014 1.86315 A3 1.90971 0.00001 -0.00013 0.00016 0.00004 1.90975 A4 2.11297 -0.00002 0.00023 -0.00024 -0.00001 2.11296 A5 2.26019 0.00001 -0.00009 0.00007 -0.00002 2.26017 A6 1.79147 -0.00001 0.00024 -0.00029 -0.00005 1.79142 A7 1.78800 -0.00002 0.00019 -0.00024 -0.00004 1.78795 A8 1.96049 0.00001 -0.00000 -0.00001 -0.00002 1.96047 A9 2.00643 0.00001 -0.00028 0.00033 0.00005 2.00649 A10 2.12457 -0.00000 0.00013 -0.00016 -0.00003 2.12454 A11 2.15216 -0.00001 0.00015 -0.00017 -0.00002 2.15214 A12 1.92917 0.00000 -0.00004 0.00004 -0.00000 1.92917 A13 2.14585 -0.00001 -0.00003 -0.00005 -0.00007 2.14578 A14 2.20813 0.00001 0.00006 0.00001 0.00007 2.20820 A15 1.96759 0.00000 -0.00008 0.00008 -0.00000 1.96758 A16 1.89778 -0.00001 -0.00003 -0.00006 -0.00009 1.89769 A17 1.85687 -0.00000 0.00018 -0.00006 0.00012 1.85699 A18 1.92684 -0.00000 -0.00006 0.00002 -0.00004 1.92680 A19 1.91580 0.00001 0.00005 0.00003 0.00007 1.91588 A20 1.89655 0.00000 -0.00004 -0.00001 -0.00005 1.89650 A21 1.91520 -0.00000 0.00004 0.00003 0.00007 1.91527 A22 1.92458 0.00002 -0.00003 0.00009 0.00006 1.92464 A23 1.86978 -0.00000 0.00002 0.00003 0.00005 1.86984 A24 1.91195 0.00001 0.00006 -0.00003 0.00003 1.91198 A25 1.91409 -0.00000 -0.00002 -0.00010 -0.00012 1.91397 A26 1.92787 -0.00002 -0.00007 -0.00002 -0.00009 1.92778 A27 1.94758 -0.00001 -0.00011 0.00008 -0.00003 1.94755 A28 1.93285 0.00001 0.00007 -0.00017 -0.00010 1.93275 A29 1.88244 -0.00000 -0.00002 0.00007 0.00005 1.88250 A30 1.90792 0.00001 0.00003 0.00013 0.00016 1.90807 A31 1.90156 -0.00000 -0.00004 -0.00000 -0.00004 1.90152 A32 1.89022 -0.00001 0.00006 -0.00010 -0.00004 1.89018 A33 1.92355 0.00002 -0.00007 0.00018 0.00011 1.92366 A34 1.92603 -0.00000 0.00001 -0.00005 -0.00004 1.92598 A35 1.93370 -0.00002 0.00005 -0.00013 -0.00008 1.93362 A36 1.89599 -0.00000 0.00001 -0.00000 0.00001 1.89599 A37 1.89546 0.00000 -0.00001 0.00004 0.00003 1.89549 A38 1.88817 0.00000 0.00002 -0.00004 -0.00002 1.88815 A39 1.98329 -0.00001 -0.00005 0.00007 0.00002 1.98331 A40 2.14196 -0.00003 0.00021 -0.00017 0.00004 2.14200 A41 2.15756 0.00004 -0.00015 0.00009 -0.00006 2.15750 A42 1.92815 0.00002 -0.00009 0.00012 0.00003 1.92818 A43 2.10952 -0.00001 0.00004 -0.00006 -0.00003 2.10949 A44 2.24530 -0.00001 0.00006 -0.00006 -0.00000 2.24529 A45 1.99029 -0.00002 0.00006 -0.00008 -0.00001 1.99028 A46 2.08634 0.00001 -0.00004 0.00006 0.00002 2.08635 A47 2.20649 0.00000 -0.00002 0.00002 -0.00000 2.20648 A48 2.11241 0.00001 -0.00002 0.00004 0.00003 2.11244 A49 2.09402 0.00000 -0.00003 0.00001 -0.00002 2.09400 A50 2.07675 -0.00001 0.00004 -0.00005 -0.00001 2.07674 A51 2.10756 0.00001 -0.00002 0.00003 0.00001 2.10757 A52 2.09798 -0.00001 0.00003 -0.00003 0.00000 2.09799 A53 2.07751 -0.00000 -0.00001 -0.00000 -0.00001 2.07750 A54 2.08952 0.00000 -0.00002 -0.00000 -0.00002 2.08950 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-1.10926 D62 0.98123 -0.00000 -0.00009 0.00032 0.00023 0.98146 D63 2.38747 -0.00001 -0.00121 0.00005 -0.00116 2.38631 D64 -0.78556 -0.00001 -0.00088 -0.00029 -0.00117 -0.78673 D65 -1.74296 -0.00000 -0.00128 0.00011 -0.00116 -1.74412 D66 1.36720 -0.00000 -0.00095 -0.00023 -0.00117 1.36603 D67 0.32667 -0.00001 -0.00127 0.00012 -0.00114 0.32553 D68 -2.84636 -0.00001 -0.00094 -0.00022 -0.00116 -2.84751 D69 -0.01226 -0.00001 -0.00021 0.00030 0.00009 -0.01217 D70 -3.14088 -0.00001 -0.00011 0.00020 0.00009 -3.14079 D71 3.10679 -0.00000 -0.00012 0.00009 -0.00003 3.10677 D72 -0.02183 0.00000 -0.00002 -0.00001 -0.00003 -0.02186 D73 2.84319 0.00001 0.00019 0.00015 0.00034 2.84353 D74 -0.30014 0.00000 0.00019 0.00014 0.00033 -0.29981 D75 -0.31202 0.00000 0.00008 0.00025 0.00034 -0.31168 D76 2.82784 -0.00000 0.00008 0.00025 0.00032 2.82817 D77 3.12944 0.00000 -0.00002 0.00004 0.00002 3.12946 D78 -0.02982 0.00000 -0.00001 0.00005 0.00004 -0.02977 D79 -0.01043 0.00000 -0.00002 0.00005 0.00003 -0.01040 D80 3.11349 0.00000 -0.00001 0.00006 0.00006 3.11355 D81 -3.13267 -0.00000 0.00001 -0.00002 -0.00001 -3.13268 D82 0.00110 -0.00000 0.00001 -0.00003 -0.00002 0.00108 D83 0.00723 -0.00000 0.00001 -0.00003 -0.00002 0.00721 D84 3.14100 -0.00000 0.00000 -0.00004 -0.00003 3.14096 D85 0.00663 -0.00000 0.00001 -0.00005 -0.00004 0.00659 D86 3.13915 -0.00000 0.00003 -0.00002 0.00001 3.13916 D87 -3.11750 -0.00000 0.00000 -0.00007 -0.00006 -3.11757 D88 0.01503 -0.00000 0.00002 -0.00003 -0.00002 0.01501 D89 3.13861 0.00000 0.00004 0.00004 0.00008 3.13870 D90 0.00048 0.00000 0.00001 0.00003 0.00004 0.00052 D91 0.00606 0.00000 0.00002 0.00001 0.00004 0.00609 D92 -3.13208 0.00000 -0.00001 0.00000 -0.00001 -3.13208 D93 3.14142 -0.00000 -0.00005 -0.00002 -0.00007 3.14135 D94 0.00318 -0.00000 -0.00003 -0.00001 -0.00004 0.00314 D95 -0.00363 -0.00000 -0.00002 -0.00001 -0.00003 -0.00366 D96 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D97 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00026 D98 -3.13401 0.00000 0.00001 0.00002 0.00003 -3.13398 D99 3.13795 -0.00000 -0.00001 -0.00000 -0.00001 3.13794 D100 0.00421 0.00000 -0.00001 0.00001 0.00000 0.00422 D101 -3.12663 0.00000 -0.00014 0.00009 -0.00005 -3.12668 D102 0.01476 0.00000 -0.00018 0.00019 0.00001 0.01476 D103 0.00018 0.00000 0.00010 -0.00010 0.00000 0.00019 D104 3.14157 0.00000 0.00006 -0.00001 0.00006 -3.14156 D105 -0.01173 -0.00001 0.00005 -0.00010 -0.00004 -0.01177 D106 3.12657 0.00000 0.00012 -0.00004 0.00008 3.12665 D107 -3.13827 -0.00001 -0.00020 0.00010 -0.00010 -3.13837 D108 0.00003 0.00000 -0.00013 0.00015 0.00003 0.00006 D109 3.14096 -0.00000 -0.00005 0.00005 0.00001 3.14097 D110 -0.00024 -0.00000 0.00001 -0.00007 -0.00006 -0.00030 D111 -0.00042 -0.00000 -0.00001 -0.00004 -0.00005 -0.00047 D112 3.14156 -0.00000 0.00005 -0.00016 -0.00011 3.14145 D113 -3.14113 0.00000 -0.00005 0.00006 0.00001 -3.14111 D114 0.00044 -0.00000 0.00005 -0.00008 -0.00003 0.00041 D115 0.00007 0.00000 -0.00010 0.00018 0.00008 0.00015 D116 -3.14154 0.00000 -0.00001 0.00004 0.00004 -3.14151 D117 0.00014 -0.00000 0.00008 -0.00013 -0.00005 0.00009 D118 -3.14097 0.00000 0.00011 -0.00014 -0.00003 -3.14101 D119 -3.14143 0.00000 -0.00001 0.00001 -0.00000 -3.14143 D120 0.00064 0.00000 0.00002 -0.00000 0.00001 0.00066 D121 3.13815 0.00001 0.00011 0.00001 0.00012 3.13827 D122 -0.00019 -0.00000 0.00004 -0.00004 -0.00001 -0.00020 D123 -0.00391 0.00001 0.00007 0.00003 0.00010 -0.00381 D124 3.14093 -0.00000 0.00000 -0.00002 -0.00002 3.14091 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006035 0.000006 NO RMS Displacement 0.001426 0.000004 NO Predicted change in Energy=-1.803415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977969 7.926426 6.673191 2 9 0 -1.990591 10.818354 2.821820 3 9 0 2.366598 9.378049 -0.055752 4 8 0 1.084769 8.419018 4.469090 5 7 0 1.125924 11.196870 5.089788 6 7 0 2.141394 10.918664 5.938633 7 7 0 2.704147 12.620482 4.567925 8 7 0 -0.492214 7.381452 6.489761 9 7 0 3.769254 4.255105 11.990272 10 6 0 3.059663 11.795565 5.586899 11 6 0 1.482673 12.210809 4.283492 12 6 0 -0.102041 10.428024 5.115543 13 6 0 -0.055079 9.191433 4.179276 14 6 0 -1.350875 8.338830 4.373459 15 6 0 -1.367765 7.117223 3.443854 16 6 0 -1.478121 7.879428 5.803000 17 6 0 -2.193673 7.229293 8.034069 18 6 0 -0.874418 7.013054 7.765354 19 6 0 2.985026 4.722273 11.278748 20 6 0 0.121117 6.430192 8.682217 21 6 0 -0.114039 6.372590 10.060217 22 6 0 0.818517 5.811146 10.914223 23 6 0 2.013760 5.301952 10.397295 24 6 0 2.263975 5.361263 9.023747 25 6 0 1.322183 5.921871 8.177879 26 6 0 0.069273 9.649680 2.729535 27 6 0 1.178477 9.295936 1.965547 28 6 0 1.282498 9.735599 0.657712 29 6 0 0.319146 10.525736 0.057618 30 6 0 -0.792721 10.885896 0.808339 31 6 0 -0.894030 10.445625 2.114552 32 1 0 4.017230 11.847156 6.085954 33 1 0 0.829565 12.614998 3.523703 34 1 0 0.914429 7.974883 5.322691 35 1 0 -2.207643 8.973898 4.139940 36 1 0 -2.743864 7.003700 8.934768 37 1 0 -1.026756 6.784216 10.475330 38 1 0 0.629511 5.772548 11.980563 39 1 0 3.190983 4.966399 8.624617 40 1 0 1.510742 5.962552 7.112377 41 1 0 1.953934 8.679015 2.398221 42 1 0 0.439275 10.848484 -0.969284 43 1 0 -1.581618 11.502513 0.394791 44 1 0 -0.929716 11.081296 4.840649 45 1 0 -0.240801 10.104630 6.146416 46 1 0 -0.485076 6.499350 3.616974 47 1 0 -2.258229 6.512663 3.627438 48 1 0 -1.376185 7.426869 2.397509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916424 0.000000 3 F 8.714946 5.416641 0.000000 4 O 4.648284 4.234165 4.799690 0.000000 5 N 5.481324 3.872935 5.596781 2.846651 0.000000 6 N 5.975027 5.176668 6.193292 3.086137 1.352448 7 N 7.665034 5.323262 5.657358 4.503826 2.188560 8 N 2.551396 5.245114 7.416396 2.765235 4.374438 9 N 9.342107 12.661460 13.165055 9.006265 10.138637 10 C 7.252812 5.840007 6.177720 4.068264 2.084443 11 C 6.630530 4.017335 5.256889 3.817126 1.343672 12 C 4.117673 2.996689 5.825711 2.421265 1.449029 13 C 4.045138 2.869803 4.882090 1.407078 2.499116 14 C 2.847153 2.994137 5.875158 2.438839 3.849162 15 C 3.698132 3.804367 5.595001 2.959848 5.056788 16 C 1.734643 4.217505 7.166080 2.939196 4.277282 17 C 1.718460 6.331678 9.531969 4.987254 5.952326 18 C 2.540078 6.337561 8.790170 4.084177 5.353909 19 C 8.187495 11.551563 12.269050 7.977991 9.147671 20 C 3.984876 7.619681 9.491267 4.757572 6.052801 21 C 4.699835 8.699463 10.840626 6.073360 7.036785 22 C 6.072403 9.922209 11.638715 6.957846 7.938802 23 C 6.758267 10.190846 11.225205 6.761859 7.981725 24 C 6.291515 9.292205 9.928867 5.611176 7.129201 25 C 4.977312 7.977305 8.990475 4.477412 6.115590 26 C 5.273302 2.370097 3.620678 2.360469 3.013486 27 C 6.427559 3.618557 2.346066 2.654335 3.657484 28 C 7.590169 4.070483 1.346160 4.037213 4.669381 29 C 7.835380 3.614045 2.349915 4.948285 5.140432 30 C 6.923168 2.343834 3.605767 4.797036 4.701990 31 C 5.609844 1.357056 4.059758 3.683291 3.673774 32 H 8.040510 6.914255 6.822142 4.792255 3.126479 33 H 6.811703 3.416702 5.064860 4.308727 2.133433 34 H 4.120311 4.772717 5.745025 0.977193 3.237310 35 H 2.847448 2.277404 6.220197 3.355027 4.117825 36 H 2.453764 7.244801 10.610551 6.050110 6.880538 37 H 4.423589 8.705140 11.364264 6.573129 7.287634 38 H 6.769144 10.779966 12.684241 7.977047 8.783648 39 H 7.115181 9.734812 9.771953 5.798717 7.455083 40 H 4.919168 7.365258 7.986249 3.633544 5.624681 41 H 6.570040 4.507270 2.584748 2.260873 3.777529 42 H 8.866984 4.503069 2.590617 5.991234 6.107799 43 H 7.359110 2.554565 4.506079 5.763461 5.428370 44 H 4.184108 2.295707 6.143409 3.359156 2.073906 45 H 3.537535 3.824148 6.767077 2.722471 2.043866 46 H 4.194225 4.642483 5.468809 2.622145 5.179884 47 H 3.434146 4.388579 6.570034 3.939315 5.960936 48 H 4.593117 3.472708 4.882009 3.366319 5.265151 6 7 8 9 10 6 N 0.000000 7 N 2.256483 0.000000 8 N 4.444266 6.430988 0.000000 9 N 9.147419 11.234109 7.628223 0.000000 10 C 1.317533 1.358376 5.737193 9.917925 0.000000 11 C 2.200692 1.319368 5.664846 11.310001 2.087629 12 C 2.439509 3.602977 3.364864 10.017672 3.476883 13 C 3.301993 4.418456 2.967399 10.000225 4.297037 14 C 4.615328 5.900301 2.476409 10.045316 5.733611 15 C 5.743611 6.937568 3.180244 10.374099 6.788346 16 C 4.728238 6.441612 1.300627 8.885549 5.997859 17 C 6.065897 8.066456 2.302825 7.749440 7.378145 18 C 5.261731 7.380578 1.381643 6.857106 6.564684 19 C 8.223369 10.368015 6.488207 1.157378 9.079327 20 C 5.635171 7.868871 2.467374 5.383598 6.855894 21 C 6.537676 8.783142 3.729475 4.825848 7.713081 22 C 7.252119 9.497271 4.874397 3.505137 8.319639 23 C 7.172405 9.381847 5.086556 2.591375 8.148671 24 C 6.357488 8.529030 4.254272 3.505669 7.337935 25 C 5.536539 7.733885 2.876136 4.827070 6.650737 26 C 4.025210 4.375831 4.427123 11.338101 4.659590 27 C 4.398393 4.489169 5.188927 11.515954 4.785519 28 C 5.479550 5.062943 6.534860 12.831472 5.630156 29 C 6.169386 5.515347 7.205365 13.914463 6.300464 30 C 5.910163 5.419535 6.682064 13.777322 6.205078 31 C 4.905218 4.867845 5.356590 12.553828 5.432423 32 H 2.098229 2.150960 6.359297 9.620899 1.081042 33 H 3.229602 2.145806 6.159107 12.256115 3.146678 34 H 3.248180 5.035310 1.921681 8.151282 4.389698 35 H 5.092301 6.132407 3.316661 10.937002 6.148171 36 H 6.940426 8.960936 3.345248 7.701401 8.237180 37 H 6.907419 9.103794 4.065364 5.629667 8.106121 38 H 8.079184 10.302694 5.830588 3.487221 9.113798 39 H 6.614046 8.676333 4.894491 3.488261 7.475460 40 H 5.132099 7.226789 2.532343 5.640045 6.224973 41 H 4.193529 4.561315 4.940446 10.717920 4.593820 42 H 7.114876 6.239415 8.278003 14.916819 7.123688 43 H 6.703423 6.085448 7.437647 14.683730 6.970319 44 H 3.265537 3.955809 4.074288 10.945058 4.120948 45 H 2.526000 4.182566 2.756228 9.189567 3.750385 46 H 5.640814 6.967332 3.005172 9.656505 6.670509 47 H 6.641622 7.925600 3.473686 10.552919 7.747808 48 H 6.091432 6.952224 4.186883 11.338286 6.995317 11 12 13 14 15 11 C 0.000000 12 C 2.526252 0.000000 13 C 3.390011 1.551760 0.000000 14 C 4.798886 2.544603 1.563242 0.000000 15 C 5.896999 3.918929 2.562486 1.535179 0.000000 16 C 5.462240 2.976833 2.526437 1.506928 2.481674 17 C 7.238636 4.808805 4.825247 3.916816 4.665272 18 C 6.685499 4.390910 4.275115 3.672826 4.350817 19 C 10.357067 8.948222 8.922899 8.919784 9.277291 20 C 7.390409 5.362241 5.285071 4.937110 5.489010 21 C 8.366889 6.395036 6.521872 6.142889 6.775143 22 C 9.239231 7.469116 7.586107 7.340099 7.892533 23 C 9.240830 7.658337 7.620493 7.538567 7.942308 24 C 8.366405 6.822328 6.596750 6.599866 6.885357 25 C 7.398834 5.631317 5.345625 5.240281 5.574556 26 C 3.312380 2.515592 1.525517 2.537249 2.998111 27 C 3.736560 3.583828 2.536371 3.621010 3.662722 28 C 4.394657 4.718967 3.806132 4.763653 4.652137 29 C 4.695878 5.076372 4.348387 5.118399 5.092173 30 C 4.359989 4.386193 3.844286 4.416917 4.634599 31 C 3.669999 3.103788 2.557327 3.122491 3.615208 32 H 3.131308 4.463634 5.222259 6.637585 7.638791 33 H 1.080369 2.860891 3.596272 4.874629 5.921162 34 H 4.398398 2.663461 1.930631 2.482962 3.077989 35 H 4.910869 2.738584 2.163886 1.091739 2.153410 36 H 8.161615 5.769897 5.884764 4.952629 5.661861 37 H 8.607206 6.546736 6.810223 6.305133 7.047612 38 H 10.070948 8.326892 8.545029 8.268964 8.869761 39 H 8.616563 7.279214 6.938940 7.076307 7.228315 40 H 6.858869 5.150617 4.634711 4.619223 4.803866 41 H 4.031116 3.830131 2.733287 3.865107 3.816573 42 H 5.525963 6.123310 5.431195 6.168298 6.055039 43 H 5.001356 5.062527 4.689749 5.088411 5.345399 44 H 2.721368 1.089668 2.184946 2.813674 4.225731 45 H 3.298005 1.089283 2.176709 2.737461 4.183120 46 H 6.077586 4.222193 2.783593 2.169232 1.091273 47 H 6.847892 4.711015 3.512008 2.171342 1.091843 48 H 5.883543 4.244771 2.834378 2.176394 1.091233 16 17 18 19 20 16 C 0.000000 17 C 2.431534 0.000000 18 C 2.228429 1.363598 0.000000 19 C 7.737643 6.605453 5.699730 0.000000 20 C 3.598296 2.533162 1.473586 4.226220 0.000000 21 C 4.717539 3.027225 2.500953 3.716526 1.399107 22 C 5.973018 4.402240 3.771736 2.451996 2.418974 23 C 6.320139 5.196342 4.265742 1.433996 2.792224 24 C 5.542350 4.933520 3.763174 2.452193 2.418903 25 C 4.160983 3.753835 2.487150 3.717455 1.398322 26 C 3.869678 6.254381 5.762103 10.289315 6.767733 27 C 4.877505 7.243574 6.562293 10.531748 7.378628 28 C 6.127020 8.530884 7.910949 11.867537 8.755981 29 C 6.575905 8.989136 8.554106 12.911268 9.549681 30 C 5.869860 8.218551 7.962765 12.723642 9.093203 31 C 4.531134 6.861089 6.611694 11.479822 7.764564 32 H 6.783938 7.980923 7.079347 8.876628 7.159873 33 H 5.739881 7.647822 7.230279 11.273058 8.084800 34 H 2.442151 4.191393 3.176743 7.095171 3.781776 35 H 2.120339 4.267094 4.331977 9.798097 5.703144 36 H 3.489552 1.079287 2.205095 6.596919 2.932714 37 H 4.820154 2.742178 2.723883 4.581646 2.158286 38 H 6.858815 5.066289 4.644205 2.672840 3.401477 39 H 6.184480 5.870601 4.631913 2.673280 3.401483 40 H 3.784466 4.022044 2.686805 4.590256 2.148055 41 H 4.900088 7.146126 6.291353 9.776641 6.921346 42 H 7.639080 10.054419 9.629653 13.929307 10.619511 43 H 6.510467 8.774599 8.659133 13.611995 9.864542 44 H 3.388042 5.160760 5.010744 9.859589 6.123289 45 H 2.569128 3.955314 3.546868 8.106575 4.479148 46 H 2.769380 4.791957 4.198159 8.596650 5.101857 47 H 2.685086 4.464989 4.391774 9.446680 5.587386 48 H 3.436942 5.698959 5.407104 10.257261 6.537035 21 22 23 24 25 21 C 0.000000 22 C 1.383549 0.000000 23 C 2.405705 1.398248 0.000000 24 C 2.784242 2.421908 1.397411 0.000000 25 C 2.410203 2.784514 2.405906 1.384466 0.000000 26 C 8.031925 9.071099 9.026534 7.926181 6.719434 27 C 8.702886 9.610002 9.367175 8.153413 7.070929 28 C 10.083018 10.991480 10.726203 9.491504 8.432023 29 C 10.839200 11.846629 11.707628 10.528324 9.388306 30 C 10.316384 11.422700 11.445734 10.361365 9.133700 31 C 8.962789 10.091850 10.174303 9.141155 7.882885 32 H 7.926729 8.365248 8.089577 7.332895 6.837283 33 H 9.087577 10.045512 10.105900 9.215459 8.167127 34 H 5.105805 5.996348 5.839922 4.727589 3.540229 35 H 6.797034 8.065455 8.393922 7.543081 6.170859 36 H 2.929320 4.246292 5.260220 5.271050 4.275040 37 H 1.083885 2.131789 3.383479 3.867918 3.396973 38 H 2.144911 1.083648 2.155074 3.403437 3.868138 39 H 3.868009 3.403599 2.154260 1.083774 2.145907 40 H 3.390841 3.867316 3.388230 2.140618 1.082822 41 H 8.264520 9.057380 8.682932 7.416279 6.434703 42 H 11.915942 12.912643 12.745279 11.545553 10.426967 43 H 11.040397 12.198802 12.305437 11.267760 10.007601 44 H 7.076802 8.229162 8.540561 7.772821 6.544297 45 H 5.409439 6.502934 6.798436 6.087074 4.905633 46 H 6.455163 7.444651 7.324664 6.171363 4.939790 47 H 6.782169 7.940764 8.096090 7.134157 5.820215 48 H 7.837194 8.942131 8.944472 7.837380 6.554303 26 27 28 29 30 26 C 0.000000 27 C 1.392532 0.000000 28 C 2.402446 1.383675 0.000000 29 C 2.822951 2.427149 1.382924 0.000000 30 C 2.441773 2.784372 2.377479 1.389081 0.000000 31 C 1.392726 2.374715 2.713631 2.389391 1.382134 32 H 5.628571 5.616493 6.434535 7.194637 7.205059 33 H 3.162571 3.683172 4.087785 4.079128 3.604831 34 H 3.200577 3.617363 4.999762 5.880664 5.636287 35 H 2.762295 4.037016 4.988705 5.045613 4.093568 36 H 7.308890 8.319203 9.601277 10.029484 9.215055 37 H 8.331236 9.142657 10.508517 11.150746 10.503773 38 H 10.046270 10.630906 12.014121 12.839226 12.368818 39 H 8.150472 8.193796 9.479407 10.608825 10.583220 40 H 5.906103 6.140986 7.480018 8.485999 8.323830 41 H 2.145671 1.081264 2.143961 3.400196 3.865509 42 H 3.905803 3.401479 2.143981 1.083109 2.163137 43 H 3.407266 3.867090 3.375541 2.163488 1.083327 44 H 2.739399 3.987255 4.919528 4.974504 4.039365 45 H 3.460954 4.488652 5.708108 6.128975 5.423104 46 H 3.319553 3.649043 4.728093 5.433928 5.217745 47 H 4.008039 4.724345 5.634122 5.957452 5.405571 48 H 2.672167 3.194730 3.927559 4.237005 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469683 0.000000 33 H 3.108483 4.161240 0.000000 34 H 4.434777 5.020403 4.977371 0.000000 35 H 2.827323 7.126825 4.781421 3.484863 0.000000 36 H 7.860285 8.791314 8.575295 5.231960 5.211486 37 H 9.128315 8.387001 9.261158 5.633433 6.806348 38 H 11.022568 9.117232 10.880148 7.018455 8.931599 39 H 9.438761 7.380537 9.491927 5.013621 8.081927 40 H 7.131558 6.478009 7.589309 2.758268 5.632937 41 H 3.363373 5.281447 4.245336 3.182593 4.520980 42 H 3.383792 7.973424 4.843535 6.933420 6.051811 43 H 2.132456 7.990946 4.103842 6.554283 4.562011 44 H 2.799456 5.158449 2.679861 3.644590 2.562268 45 H 4.098647 4.601183 3.785004 2.559083 3.028691 46 H 4.242358 7.413883 6.256048 2.654296 3.060085 47 H 4.429227 8.595493 6.839863 3.883005 2.514537 48 H 3.070085 7.888757 5.748941 3.755519 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.317319 0.000000 38 H 4.708743 2.456098 0.000000 39 H 6.282452 4.951658 4.298068 0.000000 40 H 4.744130 4.292257 4.950950 2.470304 0.000000 41 H 8.222070 8.815580 10.100640 7.354034 5.458833 42 H 11.090761 12.233017 13.910423 11.585067 9.504400 43 H 9.722209 11.143943 13.113036 11.542468 9.240120 44 H 6.056380 7.086885 9.032849 8.287976 6.108856 45 H 4.863743 5.512020 7.318583 6.657331 4.599761 46 H 5.799606 6.885609 8.468776 6.398425 4.060700 47 H 5.352075 6.963037 8.869132 7.553585 5.162612 48 H 6.692187 8.110875 9.929477 8.104925 5.719139 41 42 43 44 45 41 H 0.000000 42 H 4.282625 0.000000 43 H 4.948333 2.524374 0.000000 44 H 4.477929 5.973581 4.513098 0.000000 45 H 4.571456 7.186725 6.069024 1.770171 0.000000 46 H 3.490712 6.387735 6.051158 4.763331 4.410873 47 H 4.893503 6.870642 5.983846 4.910116 4.828819 48 H 3.557747 5.132118 4.545763 4.418496 4.744871 46 47 48 46 H 0.000000 47 H 1.773233 0.000000 48 H 1.772417 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299494 0.0724526 0.0654864 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4697953379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000785 0.000366 -0.000265 Rot= 1.000000 -0.000008 -0.000004 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2434 612. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770616 A.U. after 7 cycles NFock= 7 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 -0.000000300 0.000033850 0.000012866 2 9 0.000003902 0.000007513 -0.000006894 3 9 0.000008305 -0.000001881 -0.000005631 4 8 -0.000005466 -0.000006153 -0.000020429 5 7 -0.000028670 0.000030928 -0.000006173 6 7 0.000018699 0.000006970 -0.000007300 7 7 0.000006537 0.000002662 -0.000000160 8 7 -0.000025096 0.000013555 0.000009468 9 7 -0.000030470 -0.000038530 -0.000003815 10 6 0.000005228 -0.000015713 0.000018628 11 6 0.000002523 -0.000018701 0.000006620 12 6 0.000003564 -0.000037988 -0.000006930 13 6 -0.000014727 0.000031718 -0.000013759 14 6 -0.000014045 -0.000021195 0.000000527 15 6 0.000015127 0.000011194 0.000005951 16 6 0.000042319 -0.000033437 -0.000020625 17 6 -0.000007041 -0.000026305 -0.000020098 18 6 0.000011486 0.000009482 0.000017964 19 6 0.000063713 0.000066342 0.000007727 20 6 0.000005020 -0.000000221 0.000004125 21 6 0.000004221 0.000001258 -0.000025866 22 6 0.000020978 -0.000014629 -0.000010189 23 6 -0.000037446 -0.000028422 0.000004583 24 6 -0.000001879 -0.000009005 0.000014675 25 6 -0.000022032 0.000014276 0.000007954 26 6 -0.000003007 -0.000012094 0.000012748 27 6 0.000002739 0.000004278 -0.000003907 28 6 -0.000012695 0.000000561 0.000024938 29 6 0.000001793 0.000000922 -0.000005857 30 6 0.000005062 0.000000220 -0.000008628 31 6 -0.000004831 -0.000001942 0.000025346 32 1 0.000003283 0.000003324 -0.000002200 33 1 -0.000004691 0.000003638 0.000001861 34 1 -0.000002368 0.000010263 -0.000000419 35 1 0.000002599 0.000002759 0.000000253 36 1 0.000001576 -0.000001039 -0.000001263 37 1 -0.000001724 0.000000320 -0.000001884 38 1 0.000004001 -0.000003812 -0.000003638 39 1 -0.000005745 -0.000000791 0.000004720 40 1 -0.000004856 0.000002879 -0.000003043 41 1 0.000004253 -0.000002791 -0.000002283 42 1 -0.000000987 0.000001358 0.000001360 43 1 0.000000828 0.000001270 0.000000094 44 1 -0.000000947 0.000007707 -0.000011364 45 1 0.000007151 0.000005055 0.000007433 46 1 -0.000005638 -0.000000162 -0.000002782 47 1 -0.000009350 -0.000003697 0.000000637 48 1 -0.000000895 0.000004204 0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066342 RMS 0.000015319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080754 RMS 0.000009113 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= -5.01D-08 DEPred=-1.80D-07 R= 2.78D-01 Trust test= 2.78D-01 RLast= 5.29D-03 DXMaxT set to 9.95D-02 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00295 0.00319 0.00735 0.00960 Eigenvalues --- 0.01040 0.01116 0.01285 0.01599 0.01639 Eigenvalues --- 0.01811 0.01869 0.02028 0.02119 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 0.02476 0.02526 0.02571 0.03076 Eigenvalues --- 0.03704 0.04421 0.04602 0.05115 0.05392 Eigenvalues --- 0.05512 0.05606 0.05732 0.05997 0.06378 Eigenvalues --- 0.06905 0.08130 0.08516 0.09595 0.12743 Eigenvalues --- 0.15470 0.15722 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16155 0.16492 0.17138 Eigenvalues --- 0.18669 0.19251 0.20849 0.22027 0.22081 Eigenvalues --- 0.22393 0.22889 0.23151 0.23541 0.23713 Eigenvalues --- 0.23874 0.24451 0.24734 0.24937 0.24973 Eigenvalues --- 0.24995 0.25018 0.25194 0.25849 0.26062 Eigenvalues --- 0.26729 0.27835 0.28977 0.29655 0.30598 Eigenvalues --- 0.30975 0.32741 0.33448 0.34572 0.34623 Eigenvalues --- 0.34697 0.34749 0.35014 0.35060 0.35377 Eigenvalues --- 0.35461 0.35532 0.35574 0.35589 0.35618 Eigenvalues --- 0.35653 0.35835 0.35940 0.36108 0.36255 Eigenvalues --- 0.38228 0.40258 0.40520 0.42178 0.42797 Eigenvalues --- 0.43387 0.43501 0.44689 0.46081 0.46703 Eigenvalues --- 0.47066 0.47095 0.47252 0.47335 0.47738 Eigenvalues --- 0.48171 0.48565 0.49922 0.50578 0.52339 Eigenvalues --- 0.52553 0.53292 0.54007 0.56068 0.60473 Eigenvalues --- 0.64475 0.65239 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.95699044D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72683 0.37286 0.02471 -0.04461 -0.09074 RFO-DIIS coefs: 0.00176 -0.00496 0.00355 0.00207 0.00853 Iteration 1 RMS(Cart)= 0.00026974 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00001 0.00002 0.00001 0.00003 3.27803 R2 3.24742 -0.00000 -0.00001 0.00001 -0.00000 3.24742 R3 2.56446 -0.00001 0.00001 -0.00001 -0.00001 2.56446 R4 2.54387 0.00001 -0.00002 0.00002 0.00000 2.54388 R5 2.65899 -0.00001 -0.00003 0.00002 -0.00001 2.65899 R6 1.84663 -0.00000 -0.00003 0.00001 -0.00002 1.84661 R7 2.55576 0.00002 0.00001 0.00000 0.00002 2.55577 R8 2.53917 -0.00001 0.00000 -0.00001 -0.00001 2.53916 R9 2.73827 0.00001 0.00001 0.00000 0.00001 2.73828 R10 2.48978 -0.00001 0.00001 -0.00002 -0.00001 2.48976 R11 2.56696 0.00000 -0.00000 0.00002 0.00002 2.56698 R12 2.49324 0.00001 0.00002 -0.00001 0.00001 2.49325 R13 2.45783 -0.00001 -0.00000 -0.00001 -0.00001 2.45782 R14 2.61093 0.00000 0.00001 -0.00000 0.00001 2.61093 R15 2.18713 -0.00001 0.00000 -0.00000 0.00000 2.18713 R16 2.04287 0.00000 0.00001 -0.00001 0.00000 2.04287 R17 2.04160 0.00000 -0.00000 0.00001 0.00000 2.04161 R18 2.93240 -0.00001 0.00003 -0.00004 -0.00001 2.93239 R19 2.05917 0.00001 -0.00002 0.00002 0.00001 2.05918 R20 2.05845 0.00000 -0.00001 0.00001 0.00000 2.05845 R21 2.95410 -0.00000 0.00000 0.00002 0.00002 2.95412 R22 2.88281 -0.00003 0.00008 -0.00014 -0.00006 2.88275 R23 2.90107 -0.00001 0.00000 -0.00003 -0.00002 2.90104 R24 2.84768 -0.00000 0.00001 -0.00002 -0.00001 2.84767 R25 2.06309 -0.00000 -0.00002 0.00002 -0.00000 2.06309 R26 2.06221 -0.00000 0.00000 -0.00001 -0.00001 2.06220 R27 2.06328 0.00001 -0.00002 0.00003 0.00001 2.06330 R28 2.06213 -0.00000 0.00001 -0.00002 -0.00001 2.06212 R29 2.57683 -0.00000 0.00000 -0.00001 -0.00000 2.57682 R30 2.03956 -0.00000 0.00001 -0.00001 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00001 0.00002 0.00001 2.78468 R32 2.70986 0.00001 -0.00003 0.00004 0.00001 2.70987 R33 2.64393 -0.00002 0.00003 -0.00005 -0.00002 2.64391 R34 2.64245 -0.00003 0.00004 -0.00007 -0.00003 2.64242 R35 2.61453 0.00002 -0.00003 0.00005 0.00002 2.61455 R36 2.04825 0.00000 -0.00000 -0.00000 -0.00000 2.04824 R37 2.64231 -0.00002 0.00004 -0.00007 -0.00003 2.64228 R38 2.04780 -0.00000 0.00001 -0.00002 -0.00001 2.04779 R39 2.64072 -0.00001 0.00002 -0.00003 -0.00001 2.64071 R40 2.61626 0.00001 -0.00003 0.00005 0.00002 2.61628 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 2.63150 0.00000 0.00001 -0.00000 0.00001 2.63151 R44 2.63187 -0.00000 0.00002 -0.00004 -0.00002 2.63185 R45 2.61477 -0.00002 0.00002 -0.00004 -0.00002 2.61475 R46 2.04329 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61335 -0.00000 0.00001 0.00000 0.00001 2.61335 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62498 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61185 0.00001 -0.00001 0.00003 0.00002 2.61187 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56245 0.00000 0.00002 -0.00003 -0.00001 1.56244 A2 1.86315 -0.00001 -0.00009 0.00009 0.00000 1.86315 A3 1.90975 -0.00001 -0.00005 0.00003 -0.00001 1.90974 A4 2.11296 -0.00000 0.00004 -0.00008 -0.00005 2.11291 A5 2.26017 0.00001 0.00001 0.00004 0.00005 2.26022 A6 1.79142 0.00001 0.00009 -0.00007 0.00002 1.79144 A7 1.78795 0.00000 0.00007 -0.00006 0.00001 1.78796 A8 1.96047 0.00001 -0.00004 0.00006 0.00002 1.96049 A9 2.00649 -0.00001 -0.00010 0.00008 -0.00002 2.00647 A10 2.12454 0.00001 0.00004 -0.00001 0.00003 2.12457 A11 2.15214 -0.00000 0.00006 -0.00007 -0.00001 2.15212 A12 1.92917 0.00000 -0.00001 0.00002 0.00000 1.92917 A13 2.14578 -0.00000 -0.00002 -0.00002 -0.00003 2.14575 A14 2.20820 0.00000 0.00003 -0.00000 0.00003 2.20823 A15 1.96758 0.00002 -0.00005 0.00006 0.00002 1.96760 A16 1.89769 -0.00001 0.00008 -0.00011 -0.00003 1.89766 A17 1.85699 -0.00001 0.00004 -0.00007 -0.00003 1.85695 A18 1.92680 -0.00001 0.00000 -0.00003 -0.00003 1.92677 A19 1.91588 0.00000 -0.00002 0.00007 0.00005 1.91593 A20 1.89650 0.00001 -0.00005 0.00007 0.00002 1.89652 A21 1.91527 0.00001 -0.00001 0.00005 0.00004 1.91530 A22 1.92464 -0.00001 -0.00012 0.00010 -0.00002 1.92462 A23 1.86984 -0.00001 0.00004 -0.00010 -0.00006 1.86978 A24 1.91198 -0.00001 0.00003 -0.00002 0.00001 1.91198 A25 1.91397 0.00000 0.00002 -0.00003 -0.00001 1.91396 A26 1.92778 0.00001 0.00005 -0.00001 0.00004 1.92782 A27 1.94755 0.00000 -0.00006 0.00007 0.00001 1.94756 A28 1.93275 0.00000 -0.00009 0.00008 -0.00001 1.93274 A29 1.88250 -0.00000 0.00009 -0.00011 -0.00002 1.88248 A30 1.90807 0.00000 0.00003 0.00002 0.00005 1.90812 A31 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90152 A32 1.89018 0.00000 0.00003 -0.00006 -0.00002 1.89016 A33 1.92366 0.00001 -0.00003 0.00008 0.00005 1.92371 A34 1.92598 -0.00000 -0.00001 -0.00000 -0.00001 1.92597 A35 1.93362 -0.00001 0.00003 -0.00008 -0.00005 1.93357 A36 1.89599 -0.00000 0.00000 0.00000 0.00001 1.89600 A37 1.89549 0.00000 0.00000 0.00001 0.00001 1.89550 A38 1.88815 0.00000 0.00000 -0.00001 -0.00001 1.88814 A39 1.98331 -0.00001 0.00000 -0.00001 -0.00001 1.98330 A40 2.14200 -0.00003 0.00006 -0.00015 -0.00009 2.14190 A41 2.15750 0.00003 -0.00005 0.00016 0.00011 2.15761 A42 1.92818 0.00000 -0.00004 0.00007 0.00002 1.92820 A43 2.10949 -0.00000 0.00002 -0.00002 0.00000 2.10949 A44 2.24529 -0.00000 0.00002 -0.00004 -0.00002 2.24528 A45 1.99028 -0.00001 0.00006 -0.00008 -0.00002 1.99026 A46 2.08635 0.00000 -0.00003 0.00005 0.00001 2.08637 A47 2.20648 0.00001 -0.00002 0.00003 0.00001 2.20649 A48 2.11244 0.00001 -0.00001 0.00004 0.00003 2.11247 A49 2.09400 -0.00000 -0.00002 0.00002 -0.00000 2.09400 A50 2.07674 -0.00001 0.00003 -0.00006 -0.00002 2.07671 A51 2.10757 0.00000 -0.00002 0.00004 0.00001 2.10758 A52 2.09799 -0.00000 0.00003 -0.00004 -0.00001 2.09797 A53 2.07750 -0.00000 -0.00001 0.00001 0.00000 2.07750 A54 2.08950 0.00001 -0.00002 0.00003 0.00001 2.08951 A55 2.09936 0.00000 -0.00002 0.00003 0.00001 2.09936 A56 2.09430 -0.00001 0.00004 -0.00006 -0.00002 2.09428 A57 2.09317 0.00001 -0.00002 0.00003 0.00001 2.09319 A58 2.09447 0.00000 -0.00002 0.00003 0.00001 2.09448 A59 2.09554 -0.00001 0.00004 -0.00007 -0.00002 2.09551 A60 2.08969 0.00001 -0.00003 0.00004 0.00001 2.08970 A61 2.09403 -0.00001 0.00003 -0.00005 -0.00002 2.09401 A62 2.09946 0.00000 -0.00001 0.00001 0.00001 2.09947 A63 2.10730 0.00000 -0.00001 0.00002 0.00001 2.10731 A64 2.08383 -0.00001 0.00003 -0.00006 -0.00003 2.08379 A65 2.09203 0.00000 -0.00002 0.00004 0.00002 2.09205 A66 2.10598 -0.00002 0.00001 -0.00003 -0.00002 2.10596 A67 2.13522 0.00002 0.00002 -0.00001 0.00001 2.13522 A68 2.04189 0.00000 -0.00003 0.00004 0.00001 2.04190 A69 2.09177 0.00000 0.00002 -0.00001 0.00000 2.09177 A70 2.09054 0.00000 -0.00002 0.00004 0.00002 2.09056 A71 2.10088 -0.00000 0.00001 -0.00003 -0.00002 2.10085 A72 2.06814 -0.00000 0.00001 -0.00001 0.00000 2.06814 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14043 0.00000 -0.00001 0.00001 -0.00000 2.14043 A75 2.06146 -0.00000 0.00001 -0.00001 0.00000 2.06146 A76 2.09949 0.00000 -0.00001 0.00001 -0.00000 2.09949 A77 2.12224 0.00000 0.00000 -0.00000 0.00000 2.12224 A78 2.07926 0.00000 -0.00001 0.00001 0.00000 2.07927 A79 2.12252 -0.00000 0.00000 -0.00001 -0.00001 2.12252 A80 2.08140 -0.00000 0.00000 -0.00000 0.00000 2.08140 A81 2.07800 0.00002 0.00001 0.00001 0.00001 2.07801 A82 2.05363 -0.00001 -0.00003 0.00003 0.00000 2.05363 A83 2.15156 -0.00001 0.00002 -0.00004 -0.00001 2.15155 A84 3.14157 -0.00002 -0.00001 -0.00020 -0.00021 3.14136 A85 3.14077 0.00008 0.00070 0.00063 0.00133 3.14210 D1 0.00067 -0.00002 -0.00015 -0.00026 -0.00041 0.00026 D2 3.11368 -0.00001 0.00013 -0.00035 -0.00022 3.11345 D3 0.00648 0.00002 0.00014 0.00028 0.00042 0.00690 D4 -3.11450 0.00001 0.00008 0.00006 0.00014 -3.11436 D5 1.26952 -0.00001 0.00007 -0.00039 -0.00033 1.26919 D6 -0.83819 -0.00000 0.00012 -0.00047 -0.00035 -0.83854 D7 -2.93687 -0.00001 0.00011 -0.00046 -0.00035 -2.93722 D8 0.00096 0.00000 0.00001 0.00001 0.00002 0.00098 D9 3.11818 -0.00000 0.00006 -0.00017 -0.00011 3.11808 D10 -0.00155 -0.00000 0.00001 -0.00005 -0.00003 -0.00158 D11 -3.13436 0.00000 -0.00004 0.00010 0.00006 -3.13430 D12 -3.11609 0.00000 -0.00004 0.00015 0.00011 -3.11598 D13 0.03429 0.00000 -0.00010 0.00030 0.00020 0.03449 D14 -1.56147 0.00000 0.00003 0.00008 0.00011 -1.56136 D15 2.57919 0.00000 0.00000 0.00015 0.00015 2.57934 D16 0.53942 0.00001 0.00000 0.00016 0.00016 0.53959 D17 1.55034 -0.00000 0.00009 -0.00014 -0.00005 1.55029 D18 -0.59219 0.00000 0.00006 -0.00006 -0.00000 -0.59219 D19 -2.63195 0.00000 0.00006 -0.00005 0.00001 -2.63194 D20 -0.00009 -0.00000 -0.00003 0.00004 0.00000 -0.00009 D21 3.13442 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D22 -0.00080 0.00000 0.00004 -0.00006 -0.00002 -0.00082 D23 -3.13519 -0.00000 0.00002 -0.00003 -0.00001 -3.13520 D24 0.00138 0.00000 -0.00003 0.00006 0.00003 0.00141 D25 3.13380 -0.00000 0.00003 -0.00009 -0.00006 3.13373 D26 -0.00762 0.00001 0.00012 0.00016 0.00028 -0.00734 D27 -3.12034 0.00001 -0.00016 0.00026 0.00010 -3.12024 D28 0.01294 0.00000 -0.00001 0.00006 0.00005 0.01299 D29 -3.14065 -0.00000 -0.00005 -0.00004 -0.00009 -3.14074 D30 0.92557 -0.00000 0.00005 -0.00002 0.00004 0.92561 D31 3.04092 -0.00001 -0.00009 0.00013 0.00004 3.04096 D32 -1.12385 0.00001 0.00000 0.00009 0.00009 -1.12376 D33 3.05173 -0.00000 0.00012 -0.00013 -0.00001 3.05172 D34 -1.11611 -0.00001 -0.00002 0.00001 -0.00001 -1.11612 D35 1.00230 0.00001 0.00007 -0.00003 0.00004 1.00235 D36 -1.14118 -0.00000 0.00005 -0.00002 0.00003 -1.14115 D37 0.97417 -0.00000 -0.00009 0.00013 0.00003 0.97420 D38 3.09258 0.00001 -0.00000 0.00009 0.00008 3.09266 D39 -1.05441 0.00000 -0.00002 0.00001 -0.00001 -1.05442 D40 1.07540 0.00000 -0.00009 0.00014 0.00005 1.07545 D41 3.14085 0.00000 -0.00004 0.00005 0.00001 3.14086 D42 3.11910 -0.00000 0.00005 -0.00010 -0.00005 3.11905 D43 -1.03428 0.00000 -0.00001 0.00003 0.00001 -1.03427 D44 1.03117 0.00000 0.00003 -0.00006 -0.00003 1.03114 D45 1.00903 -0.00001 -0.00002 -0.00005 -0.00007 1.00896 D46 3.13884 -0.00001 -0.00009 0.00008 -0.00001 3.13883 D47 -1.07889 -0.00001 -0.00004 -0.00001 -0.00005 -1.07894 D48 -0.01019 -0.00000 0.00009 -0.00015 -0.00006 -0.01025 D49 -3.13625 0.00000 -0.00002 0.00005 0.00003 -3.13622 D50 2.06745 0.00000 0.00011 -0.00016 -0.00005 2.06739 D51 -1.05861 0.00000 -0.00000 0.00004 0.00003 -1.05858 D52 -2.10686 0.00000 0.00019 -0.00020 -0.00002 -2.10688 D53 1.05026 0.00001 0.00007 -0.00001 0.00007 1.05033 D54 1.00319 0.00000 -0.00006 0.00020 0.00014 1.00333 D55 3.09728 0.00000 -0.00008 0.00025 0.00017 3.09746 D56 -1.09519 0.00000 -0.00006 0.00018 0.00012 -1.09506 D57 -1.14078 -0.00000 0.00007 0.00004 0.00011 -1.14066 D58 0.95332 0.00000 0.00005 0.00009 0.00015 0.95347 D59 3.04403 -0.00000 0.00007 0.00002 0.00010 3.04413 D60 3.07983 -0.00000 0.00001 0.00010 0.00012 3.07995 D61 -1.10926 0.00000 -0.00001 0.00016 0.00015 -1.10911 D62 0.98146 -0.00000 0.00001 0.00009 0.00010 0.98156 D63 2.38631 -0.00001 -0.00003 -0.00017 -0.00020 2.38611 D64 -0.78673 0.00000 0.00028 -0.00027 0.00001 -0.78672 D65 -1.74412 -0.00000 -0.00015 -0.00001 -0.00016 -1.74428 D66 1.36603 0.00000 0.00016 -0.00012 0.00004 1.36607 D67 0.32553 -0.00000 -0.00011 -0.00005 -0.00015 0.32538 D68 -2.84751 0.00000 0.00020 -0.00015 0.00005 -2.84746 D69 -0.01217 -0.00002 -0.00010 -0.00025 -0.00036 -0.01253 D70 -3.14079 -0.00001 -0.00007 -0.00014 -0.00021 -3.14100 D71 3.10677 -0.00000 -0.00003 -0.00001 -0.00005 3.10672 D72 -0.02186 0.00000 0.00000 0.00010 0.00010 -0.02175 D73 2.84353 0.00001 0.00003 0.00019 0.00022 2.84375 D74 -0.29981 0.00000 0.00004 0.00016 0.00020 -0.29961 D75 -0.31168 0.00000 -0.00000 0.00007 0.00007 -0.31162 D76 2.82817 -0.00000 0.00000 0.00004 0.00005 2.82821 D77 3.12946 -0.00000 -0.00002 0.00002 0.00000 3.12946 D78 -0.02977 -0.00000 0.00000 -0.00001 -0.00000 -0.02977 D79 -0.01040 0.00000 -0.00002 0.00004 0.00002 -0.01038 D80 3.11355 0.00000 -0.00000 0.00002 0.00002 3.11357 D81 -3.13268 0.00000 0.00001 0.00000 0.00001 -3.13266 D82 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D83 0.00721 -0.00000 0.00001 -0.00002 -0.00001 0.00720 D84 3.14096 0.00000 0.00001 -0.00002 -0.00001 3.14095 D85 0.00659 0.00000 0.00002 -0.00003 -0.00000 0.00659 D86 3.13916 -0.00000 0.00002 -0.00004 -0.00002 3.13914 D87 -3.11757 0.00000 0.00000 -0.00000 -0.00000 -3.11757 D88 0.01501 -0.00000 -0.00000 -0.00002 -0.00002 0.01499 D89 3.13870 -0.00000 -0.00001 -0.00005 -0.00006 3.13863 D90 0.00052 -0.00000 -0.00001 -0.00001 -0.00003 0.00049 D91 0.00609 -0.00000 -0.00001 -0.00004 -0.00005 0.00605 D92 -3.13208 -0.00000 -0.00001 0.00000 -0.00001 -3.13209 D93 3.14135 0.00001 0.00000 0.00008 0.00008 3.14143 D94 0.00314 0.00000 0.00001 0.00003 0.00004 0.00318 D95 -0.00366 0.00000 0.00000 0.00004 0.00004 -0.00362 D96 3.14131 0.00000 0.00001 -0.00001 0.00001 3.14132 D97 -0.00026 -0.00000 -0.00000 -0.00002 -0.00002 -0.00028 D98 -3.13398 -0.00000 0.00000 -0.00002 -0.00002 -3.13400 D99 3.13794 0.00000 -0.00001 0.00002 0.00001 3.13795 D100 0.00422 0.00000 -0.00001 0.00002 0.00001 0.00423 D101 -3.12668 0.00000 -0.00005 0.00009 0.00004 -3.12664 D102 0.01476 0.00000 -0.00005 0.00010 0.00006 0.01482 D103 0.00019 -0.00000 0.00006 -0.00010 -0.00004 0.00015 D104 -3.14156 -0.00000 0.00006 -0.00008 -0.00002 -3.14159 D105 -0.01177 0.00000 0.00012 -0.00018 -0.00006 -0.01183 D106 3.12665 -0.00000 0.00001 -0.00003 -0.00002 3.12663 D107 -3.13837 0.00000 0.00001 0.00002 0.00002 -3.13834 D108 0.00006 0.00000 -0.00010 0.00016 0.00006 0.00012 D109 3.14097 0.00000 -0.00002 0.00003 0.00001 3.14098 D110 -0.00030 -0.00000 0.00002 -0.00004 -0.00002 -0.00032 D111 -0.00047 -0.00000 -0.00002 0.00001 -0.00001 -0.00048 D112 3.14145 -0.00000 0.00002 -0.00005 -0.00003 3.14142 D113 -3.14111 0.00000 -0.00002 0.00005 0.00003 -3.14109 D114 0.00041 -0.00000 0.00002 -0.00003 -0.00001 0.00040 D115 0.00015 0.00000 -0.00007 0.00012 0.00005 0.00020 D116 -3.14151 0.00000 -0.00002 0.00004 0.00001 -3.14150 D117 0.00009 -0.00000 0.00003 -0.00006 -0.00003 0.00006 D118 -3.14101 -0.00000 0.00003 -0.00006 -0.00004 -3.14104 D119 -3.14143 0.00000 -0.00001 0.00002 0.00001 -3.14142 D120 0.00066 -0.00000 -0.00001 0.00002 0.00000 0.00066 D121 3.13827 -0.00000 -0.00005 0.00006 0.00001 3.13828 D122 -0.00020 -0.00000 0.00005 -0.00008 -0.00003 -0.00023 D123 -0.00381 -0.00000 -0.00005 0.00007 0.00002 -0.00379 D124 3.14091 -0.00000 0.00005 -0.00008 -0.00002 3.14089 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002062 0.000006 NO RMS Displacement 0.000270 0.000004 NO Predicted change in Energy=-9.642345D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977791 7.926739 6.673326 2 9 0 -1.990632 10.818354 2.821795 3 9 0 2.366616 9.378103 -0.055731 4 8 0 1.084802 8.419074 4.468948 5 7 0 1.125879 11.197020 5.089586 6 7 0 2.141466 10.918782 5.938293 7 7 0 2.704079 12.620592 4.567536 8 7 0 -0.492080 7.381545 6.489906 9 7 0 3.768595 4.254014 11.990535 10 6 0 3.059719 11.795650 5.586458 11 6 0 1.482562 12.210940 4.283244 12 6 0 -0.102028 10.428078 5.115464 13 6 0 -0.055079 9.191467 4.179229 14 6 0 -1.350834 8.338805 4.373512 15 6 0 -1.367768 7.117220 3.443900 16 6 0 -1.477967 7.879453 5.803076 17 6 0 -2.193633 7.229182 8.034065 18 6 0 -0.874330 7.013098 7.765475 19 6 0 2.985041 4.722219 11.278948 20 6 0 0.121162 6.430196 8.682367 21 6 0 -0.114135 6.372290 10.060321 22 6 0 0.818400 5.810803 10.914340 23 6 0 2.013764 5.301867 10.397478 24 6 0 2.264106 5.361449 9.023972 25 6 0 1.322340 5.922112 8.178094 26 6 0 0.069229 9.649680 2.729508 27 6 0 1.178459 9.295968 1.965539 28 6 0 1.282494 9.735631 0.657716 29 6 0 0.319117 10.525727 0.057600 30 6 0 -0.792752 10.885886 0.808314 31 6 0 -0.894064 10.445633 2.114542 32 1 0 4.017356 11.847226 6.085381 33 1 0 0.829326 12.615171 3.523584 34 1 0 0.914673 7.975183 5.322708 35 1 0 -2.207633 8.973854 4.140057 36 1 0 -2.743875 7.003487 8.934704 37 1 0 -1.026957 6.783714 10.475399 38 1 0 0.629287 5.771990 11.980648 39 1 0 3.191208 4.966780 8.624884 40 1 0 1.510997 5.963027 7.112619 41 1 0 1.953932 8.679054 2.398205 42 1 0 0.439251 10.848471 -0.969304 43 1 0 -1.581644 11.502499 0.394754 44 1 0 -0.929751 11.081298 4.840580 45 1 0 -0.240673 10.104758 6.146377 46 1 0 -0.485135 6.499267 3.616990 47 1 0 -2.258292 6.512723 3.627444 48 1 0 -1.376168 7.426930 2.397579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916321 0.000000 3 F 8.714892 5.416649 0.000000 4 O 4.648261 4.234142 4.799532 0.000000 5 N 5.481157 3.872842 5.596621 2.846729 0.000000 6 N 5.974896 5.176570 6.192955 3.086106 1.352456 7 N 7.664871 5.323156 5.657050 4.503835 2.188563 8 N 2.551399 5.245222 7.416451 2.765373 4.374533 9 N 9.342127 12.661953 13.165650 9.006926 10.139644 10 C 7.252673 5.839907 6.177315 4.068217 2.084460 11 C 6.630356 4.017239 5.256730 3.817191 1.343668 12 C 4.117480 2.996674 5.825624 2.421291 1.449033 13 C 4.045034 2.869800 4.882041 1.407075 2.499131 14 C 2.847092 2.994217 5.875182 2.438827 3.849191 15 C 3.698200 3.804388 5.595054 2.959839 5.056810 16 C 1.734659 4.217582 7.166058 2.939196 4.277305 17 C 1.718458 6.331755 9.531974 4.987387 5.952550 18 C 2.540094 6.337671 8.790235 4.084367 5.354103 19 C 8.187556 11.551780 12.269256 7.978329 9.148100 20 C 3.984896 7.619837 9.491395 4.757850 6.053111 21 C 4.699847 8.699711 10.840827 6.073732 7.037319 22 C 6.072434 9.922475 11.638946 6.958241 7.939373 23 C 6.758319 10.191064 11.225407 6.762204 7.982161 24 C 6.291560 9.292341 9.928999 5.611423 7.129435 25 C 4.977346 7.977400 8.990565 4.477612 6.115729 26 C 5.273192 2.370094 3.620676 2.360388 3.013426 27 C 6.427477 3.618560 2.346059 2.654200 3.657381 28 C 7.590104 4.070489 1.346162 4.037066 4.669225 29 C 7.835315 3.614048 2.349923 4.948157 5.140270 30 C 6.923100 2.343840 3.605771 4.796939 4.701834 31 C 5.609747 1.357052 4.059770 3.683216 3.673641 32 H 8.040396 6.914151 6.821639 4.792176 3.126501 33 H 6.811490 3.416610 5.064915 4.308853 2.133414 34 H 4.120411 4.772734 5.744905 0.977184 3.237158 35 H 2.847287 2.277518 6.220274 3.355009 4.117812 36 H 2.453761 7.244877 10.610553 6.050258 6.880818 37 H 4.423575 8.705438 11.364501 6.573536 7.288276 38 H 6.769167 10.780277 12.684510 7.977480 8.784322 39 H 7.115229 9.734897 9.772041 5.798886 7.455187 40 H 4.919183 7.365241 7.986242 3.633566 5.624560 41 H 6.569972 4.507286 2.584720 2.260742 3.777480 42 H 8.866932 4.503073 2.590624 5.991102 6.107626 43 H 7.359059 2.554575 4.506080 5.763377 5.428208 44 H 4.183858 2.295670 6.143352 3.359163 2.073888 45 H 3.537408 3.824189 6.766988 2.722533 2.043847 46 H 4.194306 4.642561 5.468918 2.622250 5.180038 47 H 3.434314 4.388527 6.570080 3.939363 5.960966 48 H 4.593149 3.472648 4.882032 3.366199 5.265047 6 7 8 9 10 6 N 0.000000 7 N 2.256472 0.000000 8 N 4.444309 6.431061 0.000000 9 N 9.148569 11.235378 7.628350 0.000000 10 C 1.317525 1.358386 5.737230 9.919222 0.000000 11 C 2.200685 1.319371 5.664947 11.311099 2.087644 12 C 2.439488 3.602995 3.364906 10.018353 3.476885 13 C 3.301929 4.418443 2.967492 10.000771 4.296979 14 C 4.615299 5.900311 2.476475 10.045551 5.733584 15 C 5.743569 6.937550 3.180384 10.374253 6.788291 16 C 4.728224 6.441620 1.300624 8.885655 5.997842 17 C 6.066176 8.066703 2.302808 7.749416 7.378422 18 C 5.261937 7.380773 1.381646 6.857144 6.564880 19 C 8.223844 10.368524 6.488244 1.157380 9.079837 20 C 5.635510 7.869200 2.467391 5.383634 6.856228 21 C 6.538305 8.783751 3.729518 4.825807 7.713729 22 C 7.252793 9.497944 4.874444 3.505059 8.320350 23 C 7.172891 9.382350 5.086594 2.591382 8.149180 24 C 6.357704 8.529276 4.254273 3.505766 7.338149 25 C 5.536640 7.734014 2.876116 4.827154 6.650828 26 C 4.025057 4.375740 4.427199 11.338656 4.659439 27 C 4.398145 4.488990 5.188989 11.516538 4.785249 28 C 5.479249 5.062668 6.534927 12.832054 5.629805 29 C 6.169116 5.515073 7.205447 13.915036 6.300149 30 C 5.909941 5.419297 6.682162 13.777869 6.204826 31 C 4.905036 4.867675 5.356681 12.554352 5.432232 32 H 2.098239 2.150963 6.359320 9.622349 1.081042 33 H 3.229592 2.145825 6.159222 12.257141 3.146699 34 H 3.247882 5.035086 1.921902 8.151802 4.389391 35 H 5.092255 6.132402 3.316679 10.937193 6.148138 36 H 6.940791 8.961263 3.345228 7.701296 8.237553 37 H 6.908185 9.104539 4.065422 5.629595 8.106921 38 H 8.079989 10.303512 5.830642 3.487062 9.114667 39 H 6.614080 8.676417 4.894470 3.488412 7.475479 40 H 5.131865 7.226622 2.532249 5.640172 6.224725 41 H 4.193300 4.561188 4.940498 10.718524 4.593570 42 H 7.114589 6.239107 8.278089 14.917400 7.123343 43 H 6.703216 6.085201 7.437760 14.684268 6.970078 44 H 3.265541 3.955844 4.074310 10.945689 4.120983 45 H 2.525970 4.182550 2.756285 9.190192 3.750361 46 H 5.640886 6.967442 3.005346 9.656688 6.670567 47 H 6.641630 7.925589 3.473909 10.553029 7.747792 48 H 6.091259 6.952069 4.186981 11.338465 6.995124 11 12 13 14 15 11 C 0.000000 12 C 2.526284 0.000000 13 C 3.390041 1.551756 0.000000 14 C 4.798929 2.544617 1.563253 0.000000 15 C 5.897022 3.918929 2.562491 1.535166 0.000000 16 C 5.462271 2.976829 2.526434 1.506924 2.481704 17 C 7.238852 4.808948 4.825322 3.916787 4.665211 18 C 6.685689 4.391025 4.275233 3.672869 4.350900 19 C 10.357522 8.948484 8.923145 8.919896 9.277443 20 C 7.390717 5.362432 5.285256 4.937185 5.489121 21 C 8.367430 6.395403 6.522153 6.142996 6.775214 22 C 9.239822 7.469497 7.586407 7.340218 7.892624 23 C 9.241283 7.658609 7.620742 7.538678 7.942449 24 C 8.366650 6.822445 6.596908 6.599941 6.885524 25 C 7.398979 5.631364 5.345736 5.240335 5.574724 26 C 3.312349 2.515555 1.525484 2.537266 2.998111 27 C 3.736482 3.583762 2.536329 3.621025 3.662754 28 C 4.394501 4.718887 3.806083 4.763683 4.652181 29 C 4.695702 5.076306 4.348344 5.118443 5.092203 30 C 4.359812 4.386140 3.844254 4.416981 4.634631 31 C 3.669868 3.103733 2.557296 3.122549 3.615235 32 H 3.131320 4.463635 5.222183 6.637543 7.638713 33 H 1.080372 2.860922 3.596358 4.874708 5.921236 34 H 4.398253 2.663331 1.930625 2.483086 3.078239 35 H 4.910883 2.738569 2.163881 1.091739 2.153392 36 H 8.161889 5.770077 5.884847 4.952586 5.661760 37 H 8.607860 6.547198 6.810549 6.305254 7.047649 38 H 10.071653 8.327349 8.545369 8.269096 8.869833 39 H 8.616679 7.279232 6.939035 7.076359 7.228502 40 H 6.858761 5.150453 4.634673 4.619210 4.804055 41 H 4.031101 3.830085 2.733266 3.865112 3.816608 42 H 5.525765 6.123243 5.431152 6.168347 6.055074 43 H 5.001160 5.062484 4.689725 5.088492 5.345438 44 H 2.721392 1.089671 2.184926 2.813669 4.225694 45 H 3.298001 1.089285 2.176745 2.737535 4.183193 46 H 6.077741 4.222293 2.783703 2.169253 1.091269 47 H 6.847900 4.711017 3.512019 2.171329 1.091851 48 H 5.883437 4.244670 2.834280 2.176343 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431530 0.000000 18 C 2.228443 1.363596 0.000000 19 C 7.737683 6.605513 5.699769 0.000000 20 C 3.598316 2.533170 1.473591 4.226254 0.000000 21 C 4.717596 3.027258 2.500969 3.716542 1.399097 22 C 5.973076 4.402287 3.771764 2.451997 2.418986 23 C 6.320179 5.196389 4.265775 1.434002 2.792253 24 C 5.542349 4.933537 3.763182 2.452199 2.418910 25 C 4.160963 3.753830 2.487139 3.717474 1.398309 26 C 3.869669 6.254412 5.762189 10.289545 6.767888 27 C 4.877480 7.243591 6.562369 10.531975 7.378774 28 C 6.127011 8.530900 7.911024 11.867752 8.756119 29 C 6.575923 8.989166 8.554192 12.911487 9.549826 30 C 5.869907 8.218603 7.962866 12.723863 9.093357 31 C 4.531170 6.861136 6.611787 11.480037 7.764712 32 H 6.783914 7.981233 7.079555 8.877192 7.160230 33 H 5.739922 7.647979 7.230442 11.273485 8.085076 34 H 2.442262 4.191603 3.176987 7.095420 3.782057 35 H 2.120320 4.267009 4.331964 9.798164 5.703162 36 H 3.489546 1.079285 2.205082 6.596980 2.932707 37 H 4.820234 2.742205 2.723895 4.581658 2.158267 38 H 6.858886 5.066341 4.644233 2.672823 3.401483 39 H 6.184453 5.870609 4.631911 2.673269 3.401481 40 H 3.784376 4.022001 2.686755 4.590284 2.148022 41 H 4.900045 7.146142 6.291427 9.776877 6.921496 42 H 7.639105 10.054450 9.629742 13.929526 10.619656 43 H 6.510542 8.774670 8.659246 13.612218 9.864702 44 H 3.388030 5.160866 5.010821 9.859821 6.123438 45 H 2.569189 3.955547 3.547021 8.106803 4.479350 46 H 2.769405 4.791898 4.198264 8.596837 5.102001 47 H 2.685188 4.464952 4.391927 9.446902 5.587563 48 H 3.436939 5.698888 5.407162 10.257403 6.537128 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405709 1.398234 0.000000 24 C 2.784215 2.421874 1.397404 0.000000 25 C 2.410165 2.784490 2.405916 1.384477 0.000000 26 C 8.032167 9.071367 9.026763 7.926328 6.719534 27 C 8.703114 9.610258 9.367399 8.153560 7.071029 28 C 10.083234 10.991724 10.726415 9.491642 8.432118 29 C 10.839426 11.846881 11.707844 10.528465 9.388405 30 C 10.316623 11.422961 11.445954 10.361507 9.133802 31 C 8.963025 10.092107 10.174518 9.141290 7.882979 32 H 7.927439 8.366037 8.090135 7.333111 6.837364 33 H 9.088047 10.046035 10.106321 9.215712 8.167286 34 H 5.106141 5.996678 5.840197 4.727782 3.540412 35 H 6.797086 8.065524 8.393986 7.543112 6.170865 36 H 2.929326 4.246322 5.260261 5.271065 4.275035 37 H 1.083884 2.131800 3.383479 3.867891 3.396934 38 H 2.144923 1.083644 2.155046 3.403397 3.868110 39 H 3.867975 3.403557 2.154239 1.083768 2.145915 40 H 3.390796 3.867292 3.388245 2.140640 1.082822 41 H 8.264749 9.057640 8.683164 7.416434 6.434808 42 H 11.916168 12.912895 12.745494 11.545695 10.427068 43 H 11.040643 12.199070 12.305660 11.267905 10.007708 44 H 7.077123 8.229503 8.540797 7.772912 6.544319 45 H 5.409832 6.503319 6.798684 6.087155 4.905651 46 H 6.455251 7.444763 7.324839 6.171580 4.940014 47 H 6.782258 7.940880 8.096295 7.134426 5.820495 48 H 7.837257 8.942215 8.944603 7.837531 6.554448 26 27 28 29 30 26 C 0.000000 27 C 1.392535 0.000000 28 C 2.402441 1.383664 0.000000 29 C 2.822941 2.427140 1.382927 0.000000 30 C 2.441763 2.784364 2.377480 1.389078 0.000000 31 C 1.392716 2.374717 2.713641 2.389399 1.382143 32 H 5.628392 5.616169 6.434116 7.194267 7.204772 33 H 3.162663 3.683274 4.087825 4.079109 3.604754 34 H 3.200532 3.617270 4.999662 5.880589 5.636245 35 H 2.762335 4.037067 4.988787 5.045714 4.093687 36 H 7.308922 8.319221 9.601291 10.029510 9.215103 37 H 8.331519 9.142921 10.508772 11.151014 10.504057 38 H 10.046578 10.631201 12.014405 12.839521 12.369123 39 H 8.150568 8.193894 9.479499 10.608919 10.583313 40 H 5.906079 6.140970 7.480009 8.485995 8.323825 41 H 2.145689 1.081268 2.143942 3.400185 3.865506 42 H 3.905794 3.401470 2.143984 1.083110 2.163135 43 H 3.407257 3.867081 3.375538 2.163480 1.083326 44 H 2.739365 3.987207 4.919472 4.974458 4.039323 45 H 3.460943 4.488595 5.708038 6.128930 5.423087 46 H 3.319646 3.649161 4.728199 5.434010 5.217828 47 H 4.008010 4.724366 5.634144 5.957434 5.405540 48 H 2.672072 3.194696 3.927557 4.236984 3.851041 31 32 33 34 35 31 C 0.000000 32 H 6.469472 0.000000 33 H 3.108434 4.161259 0.000000 34 H 4.434748 5.020063 4.977311 0.000000 35 H 2.827422 7.126783 4.781459 3.484940 0.000000 36 H 7.860330 8.791740 8.575487 5.232177 5.211386 37 H 9.128595 8.387879 9.261717 5.633804 6.806413 38 H 11.022867 9.118207 10.880767 7.018808 8.931681 39 H 9.438847 7.380524 9.492082 5.013727 8.081943 40 H 7.131539 6.477720 7.589260 2.758288 5.632887 41 H 3.363383 5.281126 4.245495 3.182485 4.521016 42 H 3.383801 7.973012 4.843494 6.933342 6.051922 43 H 2.132464 7.990674 4.103705 6.554258 4.562149 44 H 2.799398 5.158492 2.679850 3.644490 2.562233 45 H 4.098635 4.601166 3.784985 2.558974 3.028728 46 H 4.242450 7.413909 6.256262 2.654669 3.060095 47 H 4.429195 8.595472 6.839886 3.883351 2.514459 48 H 3.070033 7.888536 5.748907 3.755652 2.473973 36 37 38 39 40 36 H 0.000000 37 H 2.317293 0.000000 38 H 4.708777 2.456116 0.000000 39 H 6.282465 4.951624 4.298018 0.000000 40 H 4.744100 4.292206 4.950921 2.470336 0.000000 41 H 8.222088 8.815843 10.100937 7.354139 5.458818 42 H 11.090788 12.233284 13.910717 11.585163 9.504403 43 H 9.722275 11.144237 13.113348 11.542564 9.240124 44 H 6.056521 7.087303 9.033268 8.287979 6.108692 45 H 4.864018 5.512532 7.319046 6.657299 4.599556 46 H 5.799502 6.885656 8.468863 6.398673 4.060975 47 H 5.351976 6.963053 8.869206 7.553899 5.162959 48 H 6.692080 8.110910 9.929547 8.105097 5.719295 41 42 43 44 45 41 H 0.000000 42 H 4.282610 0.000000 43 H 4.948329 2.524366 0.000000 44 H 4.477902 5.973536 4.513064 0.000000 45 H 4.571402 7.186677 6.069024 1.770187 0.000000 46 H 3.490839 6.387814 6.051237 4.763389 4.411024 47 H 4.893552 6.870629 5.983811 4.910051 4.828926 48 H 3.557722 5.132113 4.545744 4.418366 4.744850 46 47 48 46 H 0.000000 47 H 1.773239 0.000000 48 H 1.772418 1.768187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299637 0.0724481 0.0654836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4602226735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000489 0.000002 0.000052 Rot= 1.000000 0.000001 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1285 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3097 757. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770625 A.U. after 6 cycles NFock= 6 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 -0.000003965 -0.000004307 0.000001461 2 9 0.000003545 0.000006979 -0.000004955 3 9 0.000006323 -0.000000857 -0.000005113 4 8 -0.000001714 -0.000006738 -0.000005167 5 7 -0.000013597 0.000018302 0.000000471 6 7 0.000014812 -0.000000983 -0.000003077 7 7 0.000005507 0.000000085 -0.000001638 8 7 -0.000017332 0.000003309 -0.000005152 9 7 -0.000006452 0.000007254 -0.000007504 10 6 -0.000001952 -0.000006030 0.000008108 11 6 -0.000000709 -0.000011891 0.000009171 12 6 0.000003302 -0.000024821 -0.000006880 13 6 -0.000014440 0.000021668 -0.000007548 14 6 0.000001635 -0.000006249 0.000006034 15 6 0.000004945 0.000008465 0.000006753 16 6 0.000034203 -0.000006708 -0.000001412 17 6 -0.000002487 0.000004706 -0.000001129 18 6 0.000003178 -0.000004672 0.000005790 19 6 0.000010485 -0.000019126 0.000010732 20 6 0.000001795 -0.000001255 0.000000581 21 6 0.000002191 -0.000002642 -0.000013416 22 6 0.000009408 -0.000003836 -0.000008398 23 6 -0.000007322 0.000006481 -0.000000336 24 6 -0.000004544 0.000001064 0.000004683 25 6 -0.000009120 0.000003404 0.000004484 26 6 0.000001392 -0.000005340 0.000005648 27 6 0.000005545 -0.000000218 -0.000002922 28 6 -0.000014878 0.000000659 0.000017403 29 6 0.000005414 0.000003642 -0.000005984 30 6 0.000003938 -0.000000483 -0.000003781 31 6 -0.000007561 -0.000002288 0.000010709 32 1 0.000002197 0.000002021 -0.000001305 33 1 0.000000080 0.000003696 0.000000122 34 1 -0.000004143 0.000004564 -0.000001510 35 1 0.000000733 0.000002542 -0.000000998 36 1 0.000000632 0.000001866 0.000001528 37 1 -0.000001987 0.000000074 0.000000460 38 1 0.000001418 -0.000001654 -0.000000751 39 1 -0.000001748 -0.000000898 0.000001025 40 1 -0.000001539 0.000000438 -0.000002630 41 1 0.000000425 0.000000311 -0.000002164 42 1 -0.000001529 0.000001062 0.000001812 43 1 -0.000000419 0.000001473 -0.000000052 44 1 -0.000001912 0.000004926 -0.000008256 45 1 0.000003817 0.000001822 0.000004750 46 1 -0.000002431 0.000000756 -0.000000900 47 1 -0.000004889 -0.000002275 0.000000590 48 1 -0.000000250 0.000001704 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034203 RMS 0.000007086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015129 RMS 0.000004124 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= -9.07D-08 DEPred=-9.64D-08 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.88D-03 DXMaxT set to 9.95D-02 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00286 0.00323 0.00745 0.00956 Eigenvalues --- 0.00978 0.01114 0.01271 0.01561 0.01639 Eigenvalues --- 0.01811 0.01885 0.02029 0.02115 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02231 0.02238 0.02243 0.02249 0.02262 Eigenvalues --- 0.02264 0.02273 0.02290 0.02299 0.02305 Eigenvalues --- 0.02393 0.02473 0.02526 0.02575 0.03141 Eigenvalues --- 0.04391 0.04458 0.04646 0.05115 0.05404 Eigenvalues --- 0.05523 0.05601 0.05933 0.06009 0.06747 Eigenvalues --- 0.06919 0.08209 0.08559 0.09576 0.12698 Eigenvalues --- 0.15403 0.15697 0.15986 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16029 0.16093 0.16513 0.17158 Eigenvalues --- 0.18650 0.19291 0.20557 0.22011 0.22124 Eigenvalues --- 0.22365 0.22916 0.22996 0.23506 0.23642 Eigenvalues --- 0.23916 0.24404 0.24727 0.24941 0.24983 Eigenvalues --- 0.25014 0.25048 0.25188 0.25816 0.26096 Eigenvalues --- 0.26709 0.27884 0.28881 0.29661 0.30311 Eigenvalues --- 0.30898 0.32730 0.33554 0.34548 0.34664 Eigenvalues --- 0.34697 0.34742 0.35031 0.35059 0.35431 Eigenvalues --- 0.35498 0.35534 0.35564 0.35580 0.35621 Eigenvalues --- 0.35668 0.35838 0.35933 0.36110 0.36320 Eigenvalues --- 0.38060 0.40112 0.40438 0.42194 0.42798 Eigenvalues --- 0.43349 0.43687 0.44664 0.46084 0.46898 Eigenvalues --- 0.46983 0.47091 0.47240 0.47271 0.47639 Eigenvalues --- 0.48110 0.48565 0.49275 0.50613 0.52377 Eigenvalues --- 0.52561 0.53286 0.54005 0.56040 0.60362 Eigenvalues --- 0.64652 0.65740 1.30108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.28485855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04684 0.07922 0.02118 -0.13586 -0.02780 RFO-DIIS coefs: -0.03670 0.03706 0.02504 -0.00572 -0.00324 Iteration 1 RMS(Cart)= 0.00036129 RMS(Int)= 0.00000005 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 3.27803 0.00001 0.00002 0.00001 0.00003 3.27806 R2 3.24742 -0.00000 -0.00001 -0.00000 -0.00001 3.24740 R3 2.56446 -0.00000 -0.00000 -0.00001 -0.00001 2.56445 R4 2.54388 0.00001 -0.00000 0.00002 0.00001 2.54389 R5 2.65899 -0.00000 0.00003 -0.00004 -0.00001 2.65898 R6 1.84661 -0.00000 -0.00001 0.00000 -0.00001 1.84660 R7 2.55577 0.00001 -0.00004 0.00006 0.00002 2.55579 R8 2.53916 -0.00001 0.00003 -0.00005 -0.00001 2.53915 R9 2.73828 0.00000 0.00003 -0.00001 0.00002 2.73830 R10 2.48976 -0.00000 -0.00001 -0.00000 -0.00001 2.48975 R11 2.56698 -0.00000 0.00002 -0.00001 0.00001 2.56699 R12 2.49325 0.00000 -0.00004 0.00004 0.00001 2.49326 R13 2.45782 -0.00001 0.00000 -0.00002 -0.00002 2.45781 R14 2.61093 0.00000 -0.00001 0.00001 0.00001 2.61094 R15 2.18713 -0.00001 0.00001 -0.00002 -0.00000 2.18713 R16 2.04287 0.00000 -0.00001 0.00001 0.00000 2.04288 R17 2.04161 0.00000 -0.00001 0.00001 0.00001 2.04161 R18 2.93239 -0.00001 0.00004 -0.00006 -0.00002 2.93237 R19 2.05918 0.00001 -0.00001 0.00002 0.00001 2.05919 R20 2.05845 0.00000 -0.00001 0.00002 0.00000 2.05845 R21 2.95412 -0.00001 0.00005 -0.00005 0.00000 2.95412 R22 2.88275 -0.00001 0.00000 -0.00004 -0.00004 2.88271 R23 2.90104 -0.00001 0.00000 -0.00004 -0.00004 2.90101 R24 2.84767 -0.00000 -0.00004 0.00003 -0.00000 2.84767 R25 2.06309 0.00000 -0.00002 0.00002 -0.00000 2.06309 R26 2.06220 -0.00000 -0.00000 -0.00000 -0.00001 2.06219 R27 2.06330 0.00001 -0.00001 0.00002 0.00002 2.06331 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57682 -0.00000 0.00001 -0.00001 -0.00000 2.57682 R30 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78468 -0.00001 0.00002 -0.00002 -0.00001 2.78468 R32 2.70987 0.00001 -0.00002 0.00004 0.00002 2.70989 R33 2.64391 -0.00001 0.00001 -0.00003 -0.00002 2.64389 R34 2.64242 -0.00001 0.00002 -0.00004 -0.00002 2.64240 R35 2.61455 0.00000 0.00001 0.00001 0.00001 2.61456 R36 2.04824 0.00000 -0.00001 0.00001 0.00000 2.04825 R37 2.64228 -0.00001 0.00001 -0.00003 -0.00002 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64071 -0.00001 0.00001 -0.00002 -0.00001 2.64070 R40 2.61628 0.00000 0.00000 0.00001 0.00001 2.61629 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 2.63151 0.00000 0.00000 0.00000 0.00001 2.63152 R44 2.63185 0.00001 -0.00001 0.00001 0.00000 2.63185 R45 2.61475 -0.00001 -0.00000 -0.00002 -0.00002 2.61473 R46 2.04330 -0.00000 0.00001 -0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00001 -0.00001 0.00000 2.61335 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 2.61187 0.00001 0.00001 0.00001 0.00002 2.61189 R51 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 -0.00003 0.00004 0.00001 1.56245 A2 1.86315 -0.00001 0.00012 -0.00017 -0.00005 1.86310 A3 1.90974 -0.00000 0.00006 -0.00008 -0.00002 1.90972 A4 2.11291 0.00000 -0.00009 0.00008 -0.00002 2.11289 A5 2.26022 0.00000 0.00003 0.00000 0.00003 2.26026 A6 1.79144 0.00000 -0.00012 0.00014 0.00002 1.79146 A7 1.78796 0.00000 -0.00010 0.00010 0.00000 1.78796 A8 1.96049 0.00000 -0.00003 0.00005 0.00002 1.96051 A9 2.00647 -0.00000 0.00014 -0.00015 -0.00002 2.00645 A10 2.12457 0.00000 -0.00007 0.00011 0.00003 2.12460 A11 2.15212 -0.00000 -0.00006 0.00005 -0.00002 2.15211 A12 1.92917 0.00000 0.00002 -0.00000 0.00001 1.92918 A13 2.14575 0.00000 -0.00002 0.00000 -0.00001 2.14573 A14 2.20823 -0.00000 -0.00000 0.00000 0.00000 2.20823 A15 1.96760 0.00002 0.00003 0.00002 0.00006 1.96766 A16 1.89766 -0.00000 0.00004 -0.00006 -0.00002 1.89764 A17 1.85695 -0.00001 -0.00003 -0.00003 -0.00006 1.85690 A18 1.92677 -0.00001 0.00002 -0.00005 -0.00002 1.92675 A19 1.91593 -0.00000 -0.00004 0.00005 0.00002 1.91594 A20 1.89652 0.00000 -0.00003 0.00006 0.00003 1.89654 A21 1.91530 0.00000 -0.00001 0.00002 0.00001 1.91532 A22 1.92462 -0.00001 -0.00003 -0.00006 -0.00009 1.92453 A23 1.86978 -0.00001 0.00002 -0.00008 -0.00006 1.86972 A24 1.91198 -0.00000 0.00002 -0.00001 0.00001 1.91199 A25 1.91396 0.00000 0.00000 0.00006 0.00006 1.91402 A26 1.92782 0.00001 0.00001 0.00006 0.00007 1.92789 A27 1.94756 0.00000 -0.00001 0.00000 -0.00001 1.94755 A28 1.93274 -0.00000 -0.00013 0.00012 -0.00001 1.93274 A29 1.88248 -0.00000 0.00009 -0.00010 -0.00000 1.88247 A30 1.90812 -0.00000 0.00006 -0.00004 0.00002 1.90814 A31 1.90152 0.00000 0.00000 -0.00001 -0.00001 1.90151 A32 1.89016 0.00000 -0.00002 0.00003 0.00001 1.89017 A33 1.92371 0.00000 0.00005 -0.00002 0.00003 1.92374 A34 1.92597 0.00000 -0.00002 0.00001 -0.00000 1.92597 A35 1.93357 -0.00000 -0.00003 0.00000 -0.00003 1.93353 A36 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00001 -0.00001 0.00001 1.89551 A38 1.88814 0.00000 -0.00001 0.00001 -0.00000 1.88813 A39 1.98330 -0.00000 0.00004 -0.00005 -0.00002 1.98328 A40 2.14190 -0.00001 -0.00002 -0.00005 -0.00007 2.14183 A41 2.15761 0.00001 -0.00002 0.00011 0.00009 2.15770 A42 1.92820 -0.00000 0.00003 -0.00003 0.00000 1.92821 A43 2.10949 0.00000 -0.00001 0.00002 0.00001 2.10950 A44 2.24528 0.00000 -0.00001 0.00001 -0.00001 2.24527 A45 1.99026 -0.00000 -0.00000 -0.00001 -0.00001 1.99025 A46 2.08637 -0.00000 0.00000 -0.00000 0.00000 2.08637 A47 2.20649 0.00000 -0.00000 0.00001 0.00000 2.20649 A48 2.11247 0.00000 0.00001 0.00001 0.00002 2.11249 A49 2.09400 0.00000 -0.00001 0.00001 -0.00000 2.09400 A50 2.07671 -0.00000 -0.00000 -0.00001 -0.00001 2.07670 A51 2.10758 0.00000 0.00000 0.00001 0.00001 2.10759 A52 2.09797 -0.00000 0.00000 -0.00001 -0.00000 2.09797 A53 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A54 2.08951 0.00000 -0.00001 0.00002 0.00001 2.08952 A55 2.09936 -0.00000 -0.00001 0.00001 0.00000 2.09937 A56 2.09428 -0.00000 0.00002 -0.00003 -0.00001 2.09427 A57 2.09319 0.00000 -0.00001 0.00002 0.00001 2.09320 A58 2.09448 0.00000 -0.00001 0.00002 0.00001 2.09449 A59 2.09551 -0.00001 0.00002 -0.00004 -0.00002 2.09549 A60 2.08970 0.00000 -0.00002 0.00003 0.00001 2.08971 A61 2.09401 -0.00000 0.00002 -0.00003 -0.00001 2.09400 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10731 0.00000 0.00001 -0.00000 0.00001 2.10732 A64 2.08379 -0.00000 -0.00001 -0.00001 -0.00002 2.08377 A65 2.09205 0.00000 0.00000 0.00001 0.00001 2.09207 A66 2.10596 -0.00001 -0.00001 -0.00003 -0.00004 2.10592 A67 2.13522 0.00001 0.00002 0.00002 0.00004 2.13526 A68 2.04190 -0.00000 -0.00001 0.00001 0.00000 2.04190 A69 2.09177 0.00000 0.00001 -0.00001 0.00000 2.09177 A70 2.09056 0.00000 0.00001 0.00001 0.00002 2.09058 A71 2.10085 -0.00000 -0.00002 -0.00000 -0.00002 2.10083 A72 2.06814 -0.00000 0.00000 -0.00000 -0.00000 2.06814 A73 2.07461 -0.00000 0.00002 -0.00002 -0.00001 2.07461 A74 2.14043 0.00001 -0.00002 0.00003 0.00001 2.14044 A75 2.06146 -0.00000 0.00001 -0.00002 -0.00001 2.06145 A76 2.09949 0.00000 -0.00001 0.00002 0.00001 2.09950 A77 2.12224 0.00000 -0.00000 0.00000 -0.00000 2.12224 A78 2.07927 0.00000 -0.00001 0.00002 0.00001 2.07928 A79 2.12252 -0.00000 -0.00000 -0.00001 -0.00001 2.12251 A80 2.08140 -0.00000 0.00001 -0.00001 -0.00000 2.08140 A81 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 A82 2.05363 -0.00001 -0.00001 -0.00001 -0.00002 2.05361 A83 2.15155 -0.00000 0.00001 -0.00002 -0.00001 2.15153 A84 3.14136 -0.00000 -0.00007 0.00004 -0.00003 3.14133 A85 3.14210 -0.00001 -0.00002 -0.00010 -0.00013 3.14197 D1 0.00026 0.00000 -0.00001 0.00008 0.00007 0.00033 D2 3.11345 0.00000 0.00005 0.00000 0.00005 3.11351 D3 0.00690 -0.00000 -0.00002 -0.00004 -0.00006 0.00684 D4 -3.11436 -0.00000 0.00001 -0.00009 -0.00007 -3.11443 D5 1.26919 -0.00000 -0.00011 -0.00007 -0.00018 1.26901 D6 -0.83854 0.00000 -0.00010 -0.00004 -0.00013 -0.83868 D7 -2.93722 -0.00000 -0.00010 -0.00003 -0.00013 -2.93736 D8 0.00098 0.00000 0.00002 0.00003 0.00005 0.00103 D9 3.11808 -0.00000 0.00005 -0.00009 -0.00005 3.11803 D10 -0.00158 -0.00000 -0.00001 -0.00002 -0.00003 -0.00162 D11 -3.13430 0.00000 0.00007 -0.00004 0.00003 -3.13427 D12 -3.11598 0.00000 -0.00003 0.00011 0.00008 -3.11590 D13 0.03449 0.00000 0.00005 0.00010 0.00014 0.03463 D14 -1.56136 0.00000 0.00024 0.00010 0.00035 -1.56101 D15 2.57934 0.00000 0.00016 0.00019 0.00035 2.57969 D16 0.53959 0.00000 0.00020 0.00017 0.00036 0.53995 D17 1.55029 0.00000 0.00027 -0.00005 0.00022 1.55052 D18 -0.59219 0.00000 0.00019 0.00004 0.00023 -0.59196 D19 -2.63194 0.00000 0.00022 0.00001 0.00024 -2.63170 D20 -0.00009 -0.00000 -0.00003 -0.00003 -0.00006 -0.00015 D21 3.13442 -0.00000 0.00002 -0.00005 -0.00002 3.13439 D22 -0.00082 0.00000 0.00002 0.00001 0.00004 -0.00078 D23 -3.13520 0.00000 -0.00003 0.00003 0.00000 -3.13519 D24 0.00141 -0.00000 -0.00001 0.00001 -0.00000 0.00141 D25 3.13373 -0.00000 -0.00009 0.00002 -0.00007 3.13367 D26 -0.00734 -0.00000 0.00003 -0.00010 -0.00006 -0.00740 D27 -3.12024 -0.00000 -0.00003 -0.00001 -0.00004 -3.12028 D28 0.01299 0.00000 -0.00005 0.00007 0.00001 0.01300 D29 -3.14074 0.00000 -0.00004 0.00007 0.00004 -3.14070 D30 0.92561 0.00000 -0.00034 0.00001 -0.00033 0.92528 D31 3.04096 -0.00001 -0.00038 -0.00005 -0.00043 3.04053 D32 -1.12376 0.00000 -0.00035 0.00005 -0.00030 -1.12406 D33 3.05172 0.00000 -0.00025 -0.00009 -0.00033 3.05139 D34 -1.11612 -0.00001 -0.00029 -0.00015 -0.00043 -1.11655 D35 1.00235 0.00000 -0.00026 -0.00004 -0.00030 1.00205 D36 -1.14115 0.00000 -0.00030 -0.00001 -0.00030 -1.14145 D37 0.97420 -0.00001 -0.00033 -0.00007 -0.00040 0.97380 D38 3.09266 0.00000 -0.00031 0.00004 -0.00027 3.09239 D39 -1.05442 0.00000 -0.00001 0.00000 -0.00001 -1.05443 D40 1.07545 -0.00000 -0.00002 0.00003 0.00001 1.07546 D41 3.14086 0.00000 -0.00007 0.00008 0.00001 3.14087 D42 3.11905 0.00000 0.00002 0.00001 0.00003 3.11908 D43 -1.03427 0.00000 0.00000 0.00005 0.00005 -1.03422 D44 1.03114 0.00000 -0.00004 0.00009 0.00005 1.03119 D45 1.00896 -0.00000 0.00000 -0.00009 -0.00009 1.00887 D46 3.13883 -0.00001 -0.00001 -0.00006 -0.00007 3.13876 D47 -1.07894 -0.00000 -0.00006 -0.00002 -0.00007 -1.07902 D48 -0.01025 -0.00000 0.00002 -0.00004 -0.00003 -0.01027 D49 -3.13622 -0.00000 0.00003 -0.00002 0.00001 -3.13621 D50 2.06739 0.00000 0.00001 -0.00003 -0.00002 2.06738 D51 -1.05858 0.00000 0.00002 -0.00000 0.00002 -1.05856 D52 -2.10688 0.00000 0.00004 0.00004 0.00008 -2.10681 D53 1.05033 0.00000 0.00005 0.00006 0.00011 1.05044 D54 1.00333 -0.00000 0.00006 0.00005 0.00011 1.00344 D55 3.09746 -0.00000 0.00008 0.00005 0.00013 3.09759 D56 -1.09506 -0.00000 0.00003 0.00007 0.00010 -1.09496 D57 -1.14066 0.00000 0.00018 -0.00007 0.00011 -1.14055 D58 0.95347 0.00000 0.00020 -0.00008 0.00013 0.95359 D59 3.04413 0.00000 0.00015 -0.00005 0.00010 3.04423 D60 3.07995 -0.00000 0.00017 -0.00007 0.00010 3.08005 D61 -1.10911 -0.00000 0.00019 -0.00008 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3.11357 0.00000 0.00002 -0.00000 0.00002 3.11359 D81 -3.13266 -0.00000 0.00000 -0.00002 -0.00002 -3.13268 D82 0.00109 -0.00000 -0.00000 -0.00001 -0.00001 0.00108 D83 0.00720 -0.00000 0.00000 -0.00001 -0.00001 0.00719 D84 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D85 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D86 3.13914 -0.00000 0.00001 -0.00001 -0.00001 3.13913 D87 -3.11757 -0.00000 -0.00002 0.00001 -0.00001 -3.11758 D88 0.01499 0.00000 -0.00001 0.00000 -0.00001 0.01498 D89 3.13863 0.00000 -0.00001 0.00000 -0.00000 3.13863 D90 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D91 0.00605 0.00000 -0.00001 0.00000 -0.00001 0.00604 D92 -3.13209 0.00000 -0.00001 0.00001 -0.00000 -3.13209 D93 3.14143 -0.00000 0.00001 -0.00000 0.00001 3.14143 D94 0.00318 -0.00000 0.00001 -0.00000 0.00001 0.00319 D95 -0.00362 -0.00000 0.00000 -0.00000 0.00000 -0.00362 D96 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D97 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00028 D98 -3.13400 -0.00000 -0.00000 -0.00001 -0.00001 -3.13401 D99 3.13795 0.00000 -0.00000 0.00001 0.00001 3.13795 D100 0.00423 -0.00000 -0.00000 -0.00000 -0.00000 0.00422 D101 -3.12664 0.00000 0.00001 0.00002 0.00003 -3.12661 D102 0.01482 0.00000 0.00004 -0.00001 0.00003 0.01485 D103 0.00015 -0.00000 0.00000 -0.00001 -0.00000 0.00014 D104 -3.14159 -0.00000 0.00003 -0.00003 0.00000 -3.14158 D105 -0.01183 0.00000 0.00007 -0.00004 0.00004 -0.01179 D106 3.12663 -0.00000 -0.00001 -0.00000 -0.00002 3.12662 D107 -3.13834 0.00000 0.00008 -0.00001 0.00007 -3.13828 D108 0.00012 0.00000 -0.00001 0.00002 0.00002 0.00014 D109 3.14098 -0.00000 0.00001 -0.00003 -0.00002 3.14096 D110 -0.00032 0.00000 -0.00001 0.00001 -0.00000 -0.00032 D111 -0.00048 -0.00000 -0.00002 0.00000 -0.00002 -0.00050 D112 3.14142 0.00000 -0.00004 0.00003 -0.00001 3.14141 D113 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14107 D114 0.00040 0.00000 -0.00002 0.00004 0.00001 0.00041 D115 0.00020 -0.00000 0.00003 -0.00003 0.00000 0.00021 D116 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D117 0.00006 0.00000 -0.00003 0.00004 0.00001 0.00007 D118 -3.14104 -0.00000 -0.00005 0.00003 -0.00001 -3.14106 D119 -3.14142 0.00000 -0.00000 0.00001 0.00001 -3.14141 D120 0.00066 -0.00000 -0.00002 0.00000 -0.00001 0.00065 D121 3.13828 -0.00000 -0.00006 -0.00001 -0.00007 3.13821 D122 -0.00023 -0.00000 0.00002 -0.00004 -0.00002 -0.00025 D123 -0.00379 -0.00000 -0.00005 0.00000 -0.00005 -0.00384 D124 3.14089 0.00000 0.00004 -0.00003 0.00000 3.14089 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002160 0.000006 NO RMS Displacement 0.000361 0.000004 NO Predicted change in Energy=-1.636875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977791 7.926670 6.673283 2 9 0 -1.990742 10.818549 2.821511 3 9 0 2.366565 9.377972 -0.055766 4 8 0 1.084590 8.419085 4.468704 5 7 0 1.125850 11.196819 5.089845 6 7 0 2.141311 10.918076 5.938556 7 7 0 2.704450 12.620176 4.568395 8 7 0 -0.492083 7.381520 6.489830 9 7 0 3.768914 4.254568 11.990555 10 6 0 3.059793 11.794854 5.587120 11 6 0 1.482866 12.210887 4.283849 12 6 0 -0.102199 10.428071 5.115334 13 6 0 -0.055283 9.191509 4.179054 14 6 0 -1.350974 8.338767 4.373429 15 6 0 -1.367903 7.117212 3.443809 16 6 0 -1.477969 7.879411 5.803003 17 6 0 -2.193584 7.229244 8.034053 18 6 0 -0.874291 7.013139 7.765435 19 6 0 2.985287 4.722583 11.278926 20 6 0 0.121233 6.430307 8.682331 21 6 0 -0.114113 6.372238 10.060258 22 6 0 0.818480 5.810834 10.914280 23 6 0 2.013947 5.302139 10.397451 24 6 0 2.264331 5.361879 9.023965 25 6 0 1.322509 5.922459 8.178086 26 6 0 0.069041 9.649688 2.729347 27 6 0 1.178293 9.295914 1.965431 28 6 0 1.282408 9.735549 0.657618 29 6 0 0.319102 10.525677 0.057430 30 6 0 -0.792784 10.885894 0.808081 31 6 0 -0.894186 10.445680 2.114326 32 1 0 4.017392 11.846084 6.086152 33 1 0 0.829781 12.615526 3.524273 34 1 0 0.914497 7.975310 5.322525 35 1 0 -2.207825 8.973767 4.140034 36 1 0 -2.743785 7.003638 8.934740 37 1 0 -1.027027 6.783467 10.475329 38 1 0 0.629325 5.771902 11.980574 39 1 0 3.191513 4.967396 8.624893 40 1 0 1.511200 5.963502 7.112620 41 1 0 1.953727 8.678967 2.398124 42 1 0 0.439298 10.848399 -0.969473 43 1 0 -1.581619 11.502544 0.394467 44 1 0 -0.929730 11.081468 4.840266 45 1 0 -0.241134 10.104741 6.146209 46 1 0 -0.485290 6.499231 3.616873 47 1 0 -2.258450 6.512726 3.627325 48 1 0 -1.376300 7.426973 2.397504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916643 0.000000 3 F 8.714845 5.416652 0.000000 4 O 4.648180 4.234186 4.799349 0.000000 5 N 5.480969 3.873187 5.596865 2.846633 0.000000 6 N 5.974407 5.176846 6.193106 3.085787 1.352467 7 N 7.664687 5.323748 5.657643 4.503671 2.188569 8 N 2.551390 5.245541 7.416368 2.765391 4.374262 9 N 9.342149 12.662182 13.165474 9.007056 10.139054 10 C 7.252242 5.840348 6.177706 4.067935 2.084481 11 C 6.630337 4.017834 5.257242 3.817139 1.343661 12 C 4.117432 2.996780 5.825615 2.421285 1.449044 13 C 4.045003 2.869875 4.881989 1.407070 2.499177 14 C 2.847049 2.994507 5.875186 2.438749 3.849204 15 C 3.698170 3.804613 5.595026 2.959730 5.056820 16 C 1.734672 4.217909 7.165982 2.939100 4.277109 17 C 1.718452 6.332049 9.531902 4.987370 5.952197 18 C 2.540088 6.337980 8.790152 4.084402 5.353739 19 C 8.187578 11.552036 12.269096 7.978466 9.147566 20 C 3.984887 7.620125 9.491290 4.757936 6.052672 21 C 4.699842 8.700050 10.840763 6.073875 7.036980 22 C 6.072437 9.922794 11.638855 6.958394 7.938976 23 C 6.758331 10.191328 11.225262 6.762330 7.981644 24 C 6.291558 9.292542 9.928796 5.611480 7.128812 25 C 4.977336 7.977608 8.990381 4.477641 6.115127 26 C 5.273197 2.370113 3.620677 2.360315 3.013704 27 C 6.427420 3.618573 2.346053 2.654050 3.657616 28 C 7.590097 4.070484 1.346170 4.036903 4.669525 29 C 7.835423 3.614042 2.349924 4.948034 5.140670 30 C 6.923284 2.343830 3.605766 4.796857 4.702269 31 C 5.609894 1.357048 4.059778 3.683169 3.674026 32 H 8.039846 6.914578 6.822021 4.791846 3.126529 33 H 6.811700 3.417361 5.065584 4.308944 2.133402 34 H 4.120294 4.772786 5.744735 0.977179 3.236808 35 H 2.847211 2.277904 6.220383 3.354950 4.117947 36 H 2.453759 7.245149 10.610483 6.050242 6.880411 37 H 4.423567 8.705835 11.364502 6.573715 7.288072 38 H 6.769169 10.780623 12.684449 7.977659 8.783986 39 H 7.115223 9.735039 9.771774 5.798896 7.454477 40 H 4.919155 7.365371 7.985989 3.633480 5.623852 41 H 6.569841 4.507317 2.584690 2.260584 3.777608 42 H 8.867058 4.503060 2.590632 5.990971 6.108035 43 H 7.359328 2.554560 4.506071 5.763314 5.428668 44 H 4.184168 2.295701 6.143174 3.359140 2.073886 45 H 3.537103 3.824168 6.767036 2.722683 2.043815 46 H 4.194256 4.642790 5.468867 2.622209 5.180034 47 H 3.434319 4.388748 6.570050 3.939294 5.960971 48 H 4.593120 3.472767 4.882005 3.366026 5.265092 6 7 8 9 10 6 N 0.000000 7 N 2.256460 0.000000 8 N 4.443635 6.430649 0.000000 9 N 9.147574 11.234097 7.628362 0.000000 10 C 1.317519 1.358391 5.736568 9.917799 0.000000 11 C 2.200674 1.319375 5.664764 11.310276 2.087653 12 C 2.439495 3.603019 3.364925 10.018299 3.476905 13 C 3.301804 4.418538 2.967581 10.000871 4.296947 14 C 4.615031 5.900419 2.476523 10.045623 5.733450 15 C 5.743249 6.937677 3.180434 10.374415 6.788122 16 C 4.727689 6.441408 1.300615 8.885667 5.997381 17 C 6.065468 8.066206 2.302807 7.749451 7.377685 18 C 5.261167 7.380198 1.381650 6.857164 6.564059 19 C 8.222894 10.367356 6.488258 1.157378 9.078503 20 C 5.634632 7.868415 2.467392 5.383657 6.855204 21 C 6.537584 8.783029 3.729540 4.825813 7.712808 22 C 7.252009 9.497067 4.874463 3.505052 8.319291 23 C 7.171939 9.381277 5.086601 2.591389 8.147909 24 C 6.356588 8.528112 4.254246 3.505790 7.336746 25 C 5.535533 7.732985 2.876076 4.827181 6.649532 26 C 4.025187 4.376218 4.427265 11.338711 4.659742 27 C 4.398242 4.489465 5.188953 11.516492 4.785538 28 C 5.479452 5.063345 6.534903 12.831965 5.630260 29 C 6.169447 5.515943 7.205520 13.915010 6.300768 30 C 5.910306 5.420179 6.682314 13.777928 6.205463 31 C 4.905317 4.868374 5.356846 12.554452 5.432726 32 H 2.098252 2.150959 6.358510 9.620542 1.081043 33 H 3.229584 2.145832 6.159275 12.256511 3.146711 34 H 3.247220 5.034623 1.921888 8.151948 4.388760 35 H 5.092151 6.132718 3.316709 10.937227 6.148201 36 H 6.940037 8.960677 3.345227 7.701341 8.236736 37 H 6.907653 9.104008 4.065469 5.629591 8.106213 38 H 8.079306 10.302689 5.830669 3.487036 9.113692 39 H 6.612860 8.675105 4.894422 3.488438 7.473927 40 H 5.130620 7.225527 2.532150 5.640211 6.223339 41 H 4.193263 4.561446 4.940386 10.718440 4.593673 42 H 7.114954 6.240040 8.278159 14.917348 7.124022 43 H 6.703636 6.086145 7.437968 14.684366 6.970781 44 H 3.265613 3.955856 4.074581 10.945796 4.121044 45 H 2.526000 4.182508 2.756263 9.190288 3.750357 46 H 5.640517 6.967482 3.005388 9.656879 6.670315 47 H 6.641295 7.925714 3.474017 10.553294 7.747605 48 H 6.091013 6.952312 4.187008 11.338607 6.995066 11 12 13 14 15 11 C 0.000000 12 C 2.526308 0.000000 13 C 3.390211 1.551744 0.000000 14 C 4.799165 2.544613 1.563255 0.000000 15 C 5.897294 3.918902 2.562472 1.535147 0.000000 16 C 5.462239 2.976793 2.526429 1.506923 2.481704 17 C 7.238583 4.808878 4.825332 3.916784 4.665258 18 C 6.685373 4.391005 4.275301 3.672904 4.350969 19 C 10.356788 8.948465 8.923259 8.919969 9.277584 20 C 7.390249 5.362416 5.285348 4.937231 5.489214 21 C 8.367022 6.395482 6.522293 6.143052 6.775276 22 C 9.239302 7.469558 7.586547 7.340280 7.892707 23 C 9.240615 7.658590 7.620851 7.538743 7.942577 24 C 8.365901 6.822328 6.596957 6.599983 6.885670 25 C 7.398319 5.631233 5.345770 5.240369 5.574866 26 C 3.312871 2.515579 1.525462 2.537314 2.998116 27 C 3.736963 3.583759 2.536284 3.621018 3.662711 28 C 4.395115 4.718894 3.806036 4.763712 4.652171 29 C 4.696478 5.076359 4.348328 5.118552 5.092267 30 C 4.360637 4.386221 3.844256 4.417141 4.634737 31 C 3.670580 3.103805 2.557304 3.122705 3.615333 32 H 3.131325 4.463662 5.222114 6.637322 7.638429 33 H 1.080375 2.860948 3.596662 4.875185 5.921803 34 H 4.397954 2.663200 1.930580 2.482990 3.078190 35 H 4.911295 2.738589 2.163878 1.091738 2.153369 36 H 8.161545 5.769972 5.884842 4.952580 5.661825 37 H 8.607606 6.547365 6.810729 6.305322 7.047684 38 H 10.071179 8.327458 8.545532 8.269162 8.869900 39 H 8.615816 7.279046 6.939042 7.076388 7.228666 40 H 6.858029 5.150202 4.634620 4.619208 4.804212 41 H 4.031392 3.830069 2.733228 3.865050 3.816512 42 H 5.526554 6.123298 5.431135 6.168463 6.055146 43 H 5.002010 5.062585 4.689742 5.088695 5.345587 44 H 2.721361 1.089678 2.184903 2.813857 4.225803 45 H 3.297940 1.089287 2.176748 2.737363 4.183049 46 H 6.077953 4.222314 2.783759 2.169257 1.091264 47 H 6.848175 4.711000 3.512012 2.171315 1.091859 48 H 5.883788 4.244588 2.834183 2.176301 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431544 0.000000 18 C 2.228452 1.363595 0.000000 19 C 7.737698 6.605548 5.699790 0.000000 20 C 3.598317 2.533169 1.473587 4.226279 0.000000 21 C 4.717616 3.027238 2.500967 3.716557 1.399086 22 C 5.973093 4.402287 3.771768 2.452001 2.418986 23 C 6.320187 5.196412 4.265788 1.434011 2.792268 24 C 5.542326 4.933557 3.763177 2.452209 2.418909 25 C 4.160933 3.753844 2.487125 3.717492 1.398297 26 C 3.869687 6.254432 5.762243 10.289615 6.767951 27 C 4.877413 7.243538 6.562332 10.531941 7.378741 28 C 6.126982 8.530878 7.911001 11.867680 8.756082 29 C 6.576001 8.989248 8.554265 12.911485 9.549876 30 C 5.870064 8.218759 7.963017 12.723947 9.093486 31 C 4.531322 6.861273 6.611942 11.480159 7.764856 32 H 6.783337 7.980335 7.078553 8.875495 7.158969 33 H 5.740132 7.647934 7.230357 11.272951 8.084834 34 H 2.442120 4.191559 3.177003 7.095571 3.782142 35 H 2.120323 4.266960 4.331964 9.798202 5.703171 36 H 3.489562 1.079285 2.205079 6.597022 2.932704 37 H 4.820278 2.742153 2.723895 4.581668 2.158255 38 H 6.858912 5.066329 4.644236 2.672815 3.401479 39 H 6.184413 5.870632 4.631899 2.673267 3.401474 40 H 3.784301 4.022010 2.686721 4.590308 2.148001 41 H 4.899901 7.146019 6.291319 9.776796 6.921399 42 H 7.639190 10.054543 9.629816 13.929500 10.619700 43 H 6.510767 8.774899 8.659460 13.612346 9.864886 44 H 3.388303 5.161127 5.011087 9.859976 6.123666 45 H 2.568978 3.955313 3.546941 8.106924 4.479363 46 H 2.769381 4.791937 4.198331 8.597002 5.102106 47 H 2.685247 4.465071 4.392069 9.447137 5.587735 48 H 3.436925 5.698923 5.407213 10.257525 6.537201 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784191 2.421845 1.397399 0.000000 25 C 2.410135 2.784468 2.405923 1.384482 0.000000 26 C 8.032277 9.071471 9.026830 7.926338 6.719537 27 C 8.703126 9.610262 9.367364 8.153466 7.070932 28 C 10.083242 10.991712 10.726352 9.491519 8.432005 29 C 10.839525 11.846954 11.707856 10.528414 9.388371 30 C 10.316805 11.423119 11.446050 10.361537 9.133845 31 C 8.963218 10.092285 10.174646 9.141356 7.883049 32 H 7.926275 8.364693 8.088529 7.331363 6.835782 33 H 9.087832 10.045704 10.105863 9.215203 8.166879 34 H 5.106270 5.996824 5.840335 4.727868 3.540467 35 H 6.797105 8.065549 8.394014 7.543123 6.170867 36 H 2.929272 4.246304 5.260289 5.271106 4.275070 37 H 1.083885 2.131805 3.383477 3.867869 3.396907 38 H 2.144928 1.083642 2.155025 3.403366 3.868085 39 H 3.867947 3.403523 2.154224 1.083764 2.145917 40 H 3.390763 3.867271 3.388255 2.140654 1.082824 41 H 8.264700 9.057587 8.683077 7.416288 6.434652 42 H 11.916260 12.912956 12.745489 11.545625 10.427022 43 H 11.040884 12.199283 12.305804 11.267979 10.007799 44 H 7.077457 8.229792 8.540971 7.772970 6.544387 45 H 5.409944 6.503455 6.798782 6.087165 4.905608 46 H 6.455316 7.444854 7.324988 6.171760 4.940189 47 H 6.782370 7.941024 8.096512 7.134685 5.820748 48 H 7.837307 8.942283 8.944710 7.837652 6.554560 26 27 28 29 30 26 C 0.000000 27 C 1.392539 0.000000 28 C 2.402435 1.383653 0.000000 29 C 2.822947 2.427138 1.382927 0.000000 30 C 2.441763 2.784356 2.377469 1.389073 0.000000 31 C 1.392717 2.374721 2.713641 2.389412 1.382153 32 H 5.628656 5.616421 6.434553 7.194881 7.205400 33 H 3.163358 3.683921 4.088625 4.080106 3.605835 34 H 3.200454 3.617134 4.999516 5.880484 5.636178 35 H 2.762431 4.037136 4.988914 5.045933 4.093956 36 H 7.308931 8.319164 9.601266 10.029590 9.215253 37 H 8.331676 9.142986 10.508841 11.151181 10.504307 38 H 10.046708 10.631233 12.014423 12.839626 12.369313 39 H 8.150531 8.193750 9.479316 10.608801 10.583278 40 H 5.906003 6.140793 7.479822 8.485885 8.323791 41 H 2.145705 1.081270 2.143920 3.400174 3.865499 42 H 3.905799 3.401469 2.143990 1.083109 2.163130 43 H 3.407259 3.867074 3.375526 2.163470 1.083326 44 H 2.739254 3.987058 4.919308 4.974335 4.039247 45 H 3.460957 4.488638 5.708074 6.128971 5.423110 46 H 3.319694 3.649137 4.728182 5.434055 5.217919 47 H 4.008005 4.724323 5.634130 5.957491 5.405637 48 H 2.672002 3.194616 3.927526 4.237016 3.851090 31 32 33 34 35 31 C 0.000000 32 H 6.469940 0.000000 33 H 3.109380 4.161265 0.000000 34 H 4.434704 5.019360 4.977197 0.000000 35 H 2.827661 7.126773 4.782115 3.484837 0.000000 36 H 7.860453 8.790748 8.575362 5.232138 5.211321 37 H 9.128846 8.386962 9.261633 5.633951 6.806443 38 H 11.023073 9.116957 10.880460 7.018971 8.931709 39 H 9.438856 7.378592 9.491470 5.013779 8.081944 40 H 7.131531 6.476063 7.588807 2.758236 5.632859 41 H 3.363395 5.281183 4.245935 3.182335 4.521026 42 H 3.383811 7.973705 4.844479 6.933231 6.052154 43 H 2.132473 7.991384 4.104785 6.554214 4.562468 44 H 2.799328 5.158574 2.679748 3.644443 2.562470 45 H 4.098633 4.601187 3.784897 2.558987 3.028483 46 H 4.242559 7.413523 6.256761 2.654705 3.060091 47 H 4.429279 8.595157 6.840465 3.883355 2.514390 48 H 3.070052 7.888382 5.749564 3.755552 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317143 0.000000 38 H 4.708731 2.456121 0.000000 39 H 6.282520 4.951597 4.297981 0.000000 40 H 4.744144 4.292173 4.950898 2.470354 0.000000 41 H 8.221964 8.815842 10.100912 7.353946 5.458576 42 H 11.090881 12.233449 13.910811 11.585022 9.504284 43 H 9.722502 11.144552 13.113596 11.542567 9.240135 44 H 6.056749 7.087751 9.033612 8.287938 6.108625 45 H 4.863745 5.512692 7.319222 6.657271 4.599400 46 H 5.799563 6.885687 8.468935 6.398879 4.061185 47 H 5.352121 6.963108 8.869320 7.554193 5.163254 48 H 6.692135 8.110940 9.929603 8.105233 5.719416 41 42 43 44 45 41 H 0.000000 42 H 4.282597 0.000000 43 H 4.948323 2.524351 0.000000 44 H 4.477766 5.973410 4.513024 0.000000 45 H 4.571475 7.186720 6.069043 1.770211 0.000000 46 H 3.490760 6.387856 6.051362 4.763519 4.410993 47 H 4.893462 6.870695 5.983958 4.910206 4.828759 48 H 3.557607 5.132162 4.545833 4.418353 4.744663 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.772418 1.768190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299588 0.0724506 0.0654845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4575216494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000086 -0.000071 0.000078 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2942 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3097 757. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003618 0.000002187 0.000002233 2 9 0.000003246 -0.000001926 0.000002263 3 9 0.000003069 -0.000000426 -0.000003159 4 8 0.000003263 -0.000008657 0.000006385 5 7 -0.000000317 0.000004268 -0.000002897 6 7 0.000004155 -0.000003465 0.000007920 7 7 0.000000253 0.000001844 -0.000000182 8 7 -0.000007080 0.000007519 -0.000006300 9 7 -0.000005166 0.000001254 -0.000006784 10 6 -0.000005954 -0.000004156 -0.000006309 11 6 -0.000001469 -0.000004401 0.000004505 12 6 0.000003537 -0.000007625 -0.000001245 13 6 -0.000004321 0.000006635 -0.000002915 14 6 0.000006636 0.000005607 0.000002777 15 6 -0.000004482 0.000002156 0.000001400 16 6 0.000010140 -0.000010353 0.000003775 17 6 -0.000002338 0.000001086 -0.000002248 18 6 0.000001635 -0.000001793 0.000002338 19 6 0.000005497 -0.000006486 0.000007446 20 6 0.000000145 0.000000118 -0.000001866 21 6 0.000000893 -0.000002487 -0.000000891 22 6 -0.000001845 0.000000621 -0.000004768 23 6 -0.000000552 -0.000000498 -0.000002089 24 6 -0.000005289 0.000001540 -0.000002353 25 6 0.000002108 -0.000001078 0.000000534 26 6 -0.000001872 0.000004710 0.000000250 27 6 0.000005804 -0.000002244 -0.000002567 28 6 -0.000008768 0.000002080 0.000006633 29 6 0.000003536 0.000001936 -0.000004545 30 6 0.000002633 -0.000000493 0.000001027 31 6 -0.000001784 0.000004362 0.000002223 32 1 0.000000676 -0.000000403 -0.000000164 33 1 0.000001627 0.000001755 -0.000001158 34 1 0.000004982 -0.000002742 0.000002740 35 1 -0.000002886 0.000005117 -0.000000201 36 1 -0.000000249 0.000000476 0.000000302 37 1 -0.000000477 -0.000000563 0.000001551 38 1 -0.000000575 -0.000001203 0.000000770 39 1 0.000000547 -0.000001804 -0.000001487 40 1 0.000000687 -0.000000889 -0.000000922 41 1 -0.000002053 0.000002212 -0.000001411 42 1 -0.000000827 0.000000891 0.000001403 43 1 -0.000000989 0.000001541 0.000000939 44 1 -0.000000312 0.000002235 -0.000003530 45 1 -0.000001213 0.000001069 0.000002152 46 1 -0.000000045 0.000001118 0.000000022 47 1 -0.000000454 0.000000070 -0.000000147 48 1 -0.000000136 -0.000000719 -0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010353 RMS 0.000003526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015006 RMS 0.000002652 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= -1.26D-08 DEPred=-1.64D-08 R= 7.71D-01 Trust test= 7.71D-01 RLast= 1.50D-03 DXMaxT set to 9.95D-02 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00301 0.00350 0.00698 0.00838 Eigenvalues --- 0.00967 0.01113 0.01261 0.01539 0.01639 Eigenvalues --- 0.01811 0.01885 0.02043 0.02116 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02229 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02276 0.02293 0.02300 0.02310 Eigenvalues --- 0.02394 0.02478 0.02531 0.02586 0.03146 Eigenvalues --- 0.04339 0.04615 0.04747 0.05116 0.05390 Eigenvalues --- 0.05547 0.05612 0.05954 0.06530 0.06700 Eigenvalues --- 0.06983 0.08265 0.08550 0.09571 0.12691 Eigenvalues --- 0.15641 0.15764 0.15985 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16004 Eigenvalues --- 0.16012 0.16032 0.16215 0.16856 0.17337 Eigenvalues --- 0.18600 0.19397 0.20544 0.21985 0.22083 Eigenvalues --- 0.22277 0.22958 0.23265 0.23412 0.23668 Eigenvalues --- 0.23882 0.24364 0.24766 0.24928 0.24975 Eigenvalues --- 0.25012 0.25096 0.25245 0.25752 0.25909 Eigenvalues --- 0.27338 0.28724 0.29675 0.29867 0.30184 Eigenvalues --- 0.31062 0.32695 0.33572 0.34567 0.34695 Eigenvalues --- 0.34707 0.34755 0.34961 0.35090 0.35441 Eigenvalues --- 0.35495 0.35533 0.35572 0.35599 0.35632 Eigenvalues --- 0.35671 0.35912 0.35926 0.36109 0.36336 Eigenvalues --- 0.38423 0.40071 0.40399 0.42194 0.42790 Eigenvalues --- 0.43271 0.43614 0.46022 0.46077 0.46925 Eigenvalues --- 0.47019 0.47128 0.47197 0.47342 0.47790 Eigenvalues --- 0.48224 0.48569 0.49676 0.51022 0.52449 Eigenvalues --- 0.52617 0.53301 0.54024 0.55933 0.60274 Eigenvalues --- 0.65350 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=-5.30196558D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92831 0.27349 -0.14718 -0.06587 0.01125 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018704 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 3.27806 0.00000 0.00000 0.00001 0.00001 3.27807 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00001 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00001 2.56444 R4 2.54389 0.00000 -0.00000 0.00001 0.00001 2.54390 R5 2.65898 0.00002 -0.00000 0.00002 0.00002 2.65900 R6 1.84660 0.00000 -0.00000 0.00001 0.00000 1.84660 R7 2.55579 0.00000 0.00000 0.00001 0.00001 2.55580 R8 2.53915 -0.00000 0.00000 -0.00001 -0.00001 2.53914 R9 2.73830 -0.00001 0.00000 -0.00001 -0.00000 2.73829 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56699 -0.00000 0.00000 -0.00000 0.00000 2.56699 R12 2.49326 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45781 -0.00001 0.00000 -0.00002 -0.00002 2.45779 R14 2.61094 -0.00000 0.00000 0.00000 0.00000 2.61094 R15 2.18713 -0.00001 0.00000 -0.00001 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93237 -0.00001 0.00000 -0.00002 -0.00002 2.93235 R19 2.05919 0.00000 -0.00000 0.00001 0.00001 2.05920 R20 2.05845 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95412 -0.00000 0.00001 -0.00002 -0.00001 2.95412 R22 2.88271 0.00000 -0.00001 0.00001 -0.00001 2.88270 R23 2.90101 0.00000 -0.00000 -0.00000 -0.00001 2.90100 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06309 0.00000 -0.00000 0.00001 0.00001 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06332 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57682 0.00000 -0.00000 0.00000 0.00000 2.57682 R30 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78468 -0.00000 0.00000 -0.00001 -0.00001 2.78467 R32 2.70989 0.00000 -0.00000 0.00001 0.00001 2.70990 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R34 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61456 -0.00000 0.00000 -0.00001 -0.00000 2.61456 R36 2.04825 0.00000 -0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00001 -0.00000 2.61629 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00001 0.00001 2.63152 R44 2.63185 -0.00000 -0.00001 0.00000 -0.00000 2.63185 R45 2.61473 -0.00000 -0.00000 -0.00000 -0.00001 2.61472 R46 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 0.00000 2.61335 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86310 0.00001 0.00001 0.00002 0.00003 1.86313 A3 1.90972 0.00000 -0.00000 0.00001 0.00001 1.90973 A4 2.11289 0.00000 -0.00001 0.00001 0.00000 2.11290 A5 2.26026 -0.00001 0.00001 -0.00002 -0.00001 2.26024 A6 1.79146 -0.00001 0.00000 -0.00002 -0.00002 1.79144 A7 1.78796 -0.00000 -0.00000 -0.00001 -0.00001 1.78795 A8 1.96051 0.00000 0.00000 -0.00000 0.00000 1.96051 A9 2.00645 0.00001 -0.00000 0.00002 0.00002 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15211 -0.00000 -0.00000 -0.00002 -0.00002 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14573 0.00000 -0.00001 0.00001 0.00001 2.14574 A14 2.20823 -0.00000 0.00001 -0.00002 -0.00001 2.20822 A15 1.96766 -0.00000 -0.00000 0.00001 0.00001 1.96767 A16 1.89764 -0.00000 -0.00001 -0.00002 -0.00003 1.89760 A17 1.85690 0.00000 0.00000 0.00001 0.00002 1.85691 A18 1.92675 -0.00000 -0.00001 -0.00002 -0.00003 1.92672 A19 1.91594 0.00000 0.00001 0.00002 0.00003 1.91597 A20 1.89654 0.00000 0.00000 0.00001 0.00001 1.89656 A21 1.91532 0.00000 0.00001 0.00002 0.00003 1.91534 A22 1.92453 -0.00000 0.00001 -0.00000 0.00000 1.92453 A23 1.86972 0.00000 -0.00001 0.00003 0.00002 1.86974 A24 1.91199 -0.00000 0.00000 -0.00003 -0.00003 1.91196 A25 1.91402 -0.00000 -0.00001 -0.00001 -0.00002 1.91400 A26 1.92789 0.00000 -0.00000 0.00000 0.00000 1.92789 A27 1.94755 0.00000 0.00000 0.00000 0.00000 1.94756 A28 1.93274 0.00000 -0.00000 0.00001 0.00001 1.93275 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90814 -0.00000 0.00002 -0.00002 -0.00000 1.90814 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90150 A32 1.89017 0.00000 -0.00001 0.00000 -0.00000 1.89016 A33 1.92374 -0.00000 0.00001 -0.00002 -0.00000 1.92374 A34 1.92597 0.00000 -0.00000 0.00001 0.00000 1.92597 A35 1.93353 0.00000 -0.00001 0.00002 0.00001 1.93354 A36 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89551 -0.00000 0.00000 -0.00001 -0.00000 1.89551 A38 1.88813 -0.00000 -0.00000 0.00000 -0.00000 1.88813 A39 1.98328 0.00000 -0.00000 0.00000 0.00000 1.98328 A40 2.14183 -0.00000 -0.00001 -0.00000 -0.00002 2.14182 A41 2.15770 -0.00000 0.00002 0.00000 0.00002 2.15771 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10950 0.00000 -0.00000 0.00000 0.00000 2.10950 A44 2.24527 0.00000 -0.00000 0.00000 -0.00000 2.24527 A45 1.99025 -0.00000 -0.00001 0.00001 -0.00000 1.99025 A46 2.08637 -0.00000 0.00000 -0.00001 -0.00001 2.08636 A47 2.20649 0.00000 0.00000 0.00001 0.00001 2.20650 A48 2.11249 -0.00000 0.00001 -0.00001 0.00000 2.11249 A49 2.09400 0.00000 -0.00000 0.00000 0.00000 2.09400 A50 2.07670 0.00000 -0.00001 0.00000 -0.00000 2.07670 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09797 0.00000 -0.00000 0.00001 0.00001 2.09797 A53 2.07750 -0.00000 0.00000 -0.00001 -0.00001 2.07749 A54 2.08952 0.00000 0.00000 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Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001235 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-4.750541D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977809 7.926627 6.673268 2 9 0 -1.990615 10.818579 2.821679 3 9 0 2.366559 9.377985 -0.055783 4 8 0 1.084630 8.418932 4.468734 5 7 0 1.125890 11.196821 5.089744 6 7 0 2.141528 10.918082 5.938250 7 7 0 2.704308 12.620290 4.568054 8 7 0 -0.492089 7.381510 6.489873 9 7 0 3.768867 4.254596 11.990633 10 6 0 3.059892 11.794916 5.586655 11 6 0 1.482693 12.210946 4.283730 12 6 0 -0.102092 10.427977 5.115382 13 6 0 -0.055207 9.191434 4.179095 14 6 0 -1.350947 8.338771 4.373465 15 6 0 -1.367978 7.117249 3.443811 16 6 0 -1.477959 7.879375 5.803022 17 6 0 -2.193638 7.229169 8.034038 18 6 0 -0.874330 7.013098 7.765460 19 6 0 2.985238 4.722607 11.279008 20 6 0 0.121185 6.430279 8.682369 21 6 0 -0.114264 6.372028 10.060268 22 6 0 0.818328 5.810644 10.914301 23 6 0 2.013896 5.302149 10.397517 24 6 0 2.264380 5.362070 9.024058 25 6 0 1.322561 5.922630 8.178165 26 6 0 0.069119 9.649657 2.729406 27 6 0 1.178341 9.295876 1.965445 28 6 0 1.282430 9.735567 0.657650 29 6 0 0.319143 10.525760 0.057516 30 6 0 -0.792711 10.885976 0.808214 31 6 0 -0.894093 10.445710 2.114445 32 1 0 4.017587 11.846182 6.085498 33 1 0 0.829441 12.615596 3.524300 34 1 0 0.914562 7.975187 5.322576 35 1 0 -2.207761 8.973841 4.140102 36 1 0 -2.743860 7.003550 8.934710 37 1 0 -1.027262 6.783097 10.475319 38 1 0 0.629089 5.771571 11.980576 39 1 0 3.191641 4.967741 8.625015 40 1 0 1.511337 5.963814 7.112718 41 1 0 1.953768 8.678886 2.398081 42 1 0 0.439318 10.848520 -0.969376 43 1 0 -1.581542 11.502666 0.394648 44 1 0 -0.929682 11.081327 4.840364 45 1 0 -0.240912 10.104664 6.146279 46 1 0 -0.485409 6.499199 3.616849 47 1 0 -2.258568 6.512820 3.627318 48 1 0 -1.376361 7.427035 2.397512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916571 0.000000 3 F 8.714863 5.416647 0.000000 4 O 4.648198 4.234173 4.799414 0.000000 5 N 5.481065 3.872956 5.596773 2.846757 0.000000 6 N 5.974668 5.176632 6.192816 3.085816 1.352471 7 N 7.664780 5.323372 5.657428 4.503846 2.188567 8 N 2.551390 5.245443 7.416428 2.765374 4.374337 9 N 9.342153 12.662038 13.165551 9.006986 10.139136 10 C 7.252463 5.840030 6.177328 4.068006 2.084466 11 C 6.630336 4.017481 5.257211 3.817336 1.343657 12 C 4.117464 2.996692 5.825605 2.421307 1.449041 13 C 4.045026 2.869840 4.882002 1.407081 2.499170 14 C 2.847040 2.994438 5.875206 2.438757 3.849185 15 C 3.698113 3.804545 5.595074 2.959752 5.056815 16 C 1.734679 4.217835 7.166013 2.939100 4.277177 17 C 1.718449 6.331964 9.531947 4.987382 5.952345 18 C 2.540088 6.337882 8.790216 4.084397 5.353866 19 C 8.187583 11.551900 12.269181 7.978406 9.147657 20 C 3.984885 7.620010 9.491363 4.757908 6.052794 21 C 4.699834 8.699981 10.840883 6.073912 7.037238 22 C 6.072430 9.922706 11.638973 6.958406 7.939205 23 C 6.758331 10.191194 11.225342 6.762274 7.981741 24 C 6.291559 9.292361 9.928823 5.611345 7.128767 25 C 4.977339 7.977430 8.990402 4.477501 6.115074 26 C 5.273201 2.370104 3.620679 2.360341 3.013582 27 C 6.427444 3.618569 2.346053 2.654104 3.657539 28 C 7.590096 4.070474 1.346175 4.036955 4.669392 29 C 7.835404 3.614045 2.349922 4.948083 5.140474 30 C 6.923240 2.343834 3.605761 4.796886 4.702037 31 C 5.609859 1.357045 4.059776 3.683184 3.673813 32 H 8.040146 6.914259 6.821527 4.791890 3.126517 33 H 6.811577 3.416967 5.065752 4.309183 2.133405 34 H 4.120349 4.772779 5.744814 0.977180 3.236943 35 H 2.847202 2.277816 6.220385 3.354961 4.117851 36 H 2.453757 7.245065 10.610527 6.050255 6.880571 37 H 4.423560 8.705823 11.364663 6.573820 7.288446 38 H 6.769158 10.780562 12.684596 7.977707 8.784289 39 H 7.115226 9.734824 9.771759 5.798698 7.454322 40 H 4.919165 7.365149 7.985949 3.633227 5.623643 41 H 6.569899 4.507314 2.584683 2.260659 3.777622 42 H 8.867030 4.503062 2.590633 5.991023 6.107833 43 H 7.359258 2.554564 4.506068 5.763337 5.428411 44 H 4.184076 2.295583 6.143194 3.359153 2.073863 45 H 3.537254 3.824147 6.767019 2.722666 2.043826 46 H 4.194199 4.642734 5.468945 2.622233 5.180093 47 H 3.434235 4.388668 6.570099 3.939317 5.960966 48 H 4.593073 3.472721 4.882039 3.366050 5.265041 6 7 8 9 10 6 N 0.000000 7 N 2.256473 0.000000 8 N 4.443823 6.430797 0.000000 9 N 9.147766 11.234446 7.628348 0.000000 10 C 1.317516 1.358392 5.736769 9.918165 0.000000 11 C 2.200681 1.319373 5.664829 11.310457 2.087642 12 C 2.439497 3.603010 3.364861 10.018185 3.476890 13 C 3.301754 4.418514 2.967556 10.000801 4.296881 14 C 4.615059 5.900369 2.476524 10.045607 5.733434 15 C 5.743273 6.937643 3.180489 10.374494 6.788106 16 C 4.727865 6.441488 1.300606 8.885648 5.997530 17 C 6.065812 8.066418 2.302808 7.749464 7.378029 18 C 5.261463 7.380424 1.381650 6.857163 6.564379 19 C 8.223105 10.367701 6.488249 1.157376 9.078877 20 C 5.634922 7.868693 2.467383 5.383659 6.855564 21 C 6.538060 8.783480 3.729547 4.825820 7.713377 22 C 7.252438 9.497528 4.874461 3.505061 8.319851 23 C 7.172173 9.381604 5.086589 2.591391 8.148284 24 C 6.356617 8.528263 4.254215 3.505787 7.336899 25 C 5.535564 7.733096 2.876041 4.827179 6.649661 26 C 4.024980 4.376015 4.427252 11.338657 4.659478 27 C 4.398007 4.489307 5.188987 11.516498 4.785248 28 C 5.479153 5.063064 6.534931 12.831987 5.629865 29 C 6.169119 5.515525 7.205527 13.915005 6.300305 30 C 5.909996 5.419722 6.682283 13.777869 6.205016 31 C 4.905060 4.868006 5.356800 12.554369 5.432366 32 H 2.098250 2.150949 6.358773 9.621052 1.081043 33 H 3.229594 2.145826 6.159279 12.256644 3.146702 34 H 3.247327 5.034826 1.921900 8.151860 4.388908 35 H 5.092124 6.132549 3.316697 10.937193 6.148101 36 H 6.940414 8.960914 3.345229 7.701365 8.237123 37 H 6.908279 9.104570 4.065499 5.629595 8.106922 38 H 8.079836 10.303250 5.830674 3.487051 9.114368 39 H 6.612716 8.675133 4.894382 3.488430 7.473909 40 H 5.130428 7.225452 2.532096 5.640205 6.223234 41 H 4.193096 4.561443 4.940462 10.718487 4.593491 42 H 7.114608 6.239590 8.278168 14.917357 7.123525 43 H 6.703320 6.085631 7.437917 14.684286 6.970312 44 H 3.265629 3.955811 4.074434 10.945637 4.121027 45 H 2.526053 4.182522 2.756214 9.190108 3.750392 46 H 5.640587 6.967556 3.005459 9.656985 6.670376 47 H 6.641354 7.925674 3.474089 10.553416 7.747616 48 H 6.090958 6.952194 4.187055 11.338682 6.994952 11 12 13 14 15 11 C 0.000000 12 C 2.526295 0.000000 13 C 3.390212 1.551732 0.000000 14 C 4.799094 2.544575 1.563251 0.000000 15 C 5.897248 3.918869 2.562470 1.535142 0.000000 16 C 5.462254 2.976782 2.526432 1.506921 2.481695 17 C 7.238669 4.808897 4.825345 3.916777 4.665236 18 C 6.685479 4.390975 4.275292 3.672902 4.350999 19 C 10.356968 8.948360 8.923199 8.919959 9.277668 20 C 7.390388 5.362353 5.285316 4.937223 5.489265 21 C 8.367295 6.395527 6.522325 6.143060 6.775297 22 C 9.239573 7.469565 7.586554 7.340281 7.892742 23 C 9.240782 7.658490 7.620794 7.538730 7.942650 24 C 8.365934 6.822122 6.596831 6.599951 6.885771 25 C 7.398324 5.631024 5.345642 5.240337 5.574964 26 C 3.312751 2.515548 1.525459 2.537309 2.998118 27 C 3.736939 3.583751 2.536296 3.621037 3.662748 28 C 4.395004 4.718867 3.806038 4.763716 4.652197 29 C 4.696231 5.076318 4.348330 5.118547 5.092279 30 C 4.360301 4.386162 3.844246 4.417113 4.634717 31 C 3.670282 3.103740 2.557287 3.122671 3.615305 32 H 3.131311 4.463652 5.222041 6.637330 7.638431 33 H 1.080376 2.860939 3.596699 4.875079 5.921734 34 H 4.398140 2.663212 1.930611 2.483050 3.078279 35 H 4.911103 2.738526 2.163875 1.091743 2.153367 36 H 8.161638 5.770000 5.884859 4.952573 5.661798 37 H 8.607972 6.547519 6.810830 6.305356 7.047684 38 H 10.071526 8.327522 8.545573 8.269172 8.869920 39 H 8.615758 7.278763 6.938862 7.076343 7.228789 40 H 6.857890 5.149879 4.634408 4.619156 4.804347 41 H 4.031505 3.830093 2.733258 3.865095 3.816577 42 H 5.526297 6.123256 5.431136 6.168454 6.055156 43 H 5.001615 5.062515 4.689726 5.088652 5.345548 44 H 2.721293 1.089682 2.184875 2.813729 4.225680 45 H 3.297928 1.089289 2.176760 2.737412 4.183092 46 H 6.078011 4.222302 2.783761 2.169251 1.091263 47 H 6.848106 4.710964 3.512012 2.171315 1.091861 48 H 5.883690 4.244553 2.834182 2.176304 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431543 0.000000 18 C 2.228446 1.363597 0.000000 19 C 7.737683 6.605561 5.699792 0.000000 20 C 3.598303 2.533173 1.473584 4.226284 0.000000 21 C 4.717616 3.027225 2.500962 3.716561 1.399084 22 C 5.973086 4.402280 3.771761 2.452006 2.418983 23 C 6.320169 5.196420 4.265785 1.434015 2.792269 24 C 5.542292 4.933571 3.763171 2.452213 2.418906 25 C 4.160898 3.753861 2.487121 3.717496 1.398296 26 C 3.869685 6.254435 5.762238 10.289571 6.767930 27 C 4.877438 7.243573 6.562371 10.531958 7.378773 28 C 6.126993 8.530896 7.911031 11.867711 8.756113 29 C 6.575999 8.989243 8.554272 12.911488 9.549881 30 C 5.870035 8.218721 7.962984 12.723897 9.093446 31 C 4.531288 6.861234 6.611898 11.480084 7.764798 32 H 6.783537 7.980786 7.078971 8.876013 7.159447 33 H 5.740074 7.647898 7.230370 11.273075 8.084889 34 H 2.442164 4.191596 3.177016 7.095495 3.782115 35 H 2.120323 4.266945 4.331948 9.798174 5.703147 36 H 3.489562 1.079286 2.205081 6.597045 2.932712 37 H 4.820302 2.742128 2.723898 4.581668 2.158259 38 H 6.858912 5.066314 4.644228 2.672819 3.401475 39 H 6.184370 5.870651 4.631893 2.673270 3.401471 40 H 3.784253 4.022039 2.686721 4.590310 2.148002 41 H 4.899959 7.146095 6.291403 9.776857 6.921479 42 H 7.639184 10.054532 9.629823 13.929516 10.619709 43 H 6.510719 8.774834 8.659402 13.612273 9.864821 44 H 3.388187 5.161033 5.010962 9.859820 6.123526 45 H 2.569050 3.955407 3.546935 8.106756 4.479282 46 H 2.769367 4.791917 4.198372 8.597113 5.102176 47 H 2.685240 4.465038 4.392108 9.447260 5.587806 48 H 3.436922 5.698905 5.407240 10.257604 6.537246 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405711 1.398219 0.000000 24 C 2.784186 2.421838 1.397398 0.000000 25 C 2.410131 2.784462 2.405923 1.384480 0.000000 26 C 8.032311 9.071485 9.026789 7.926236 6.719437 27 C 8.703211 9.610332 9.367383 8.153425 7.070890 28 C 10.083321 10.991783 10.726381 9.491495 8.431977 29 C 10.839574 11.846994 11.707857 10.528367 9.388322 30 C 10.316807 11.423110 11.446000 10.361440 9.133748 31 C 8.963209 10.092259 10.174572 9.141231 7.882925 32 H 7.927001 8.365424 8.089046 7.331615 6.836000 33 H 9.087991 10.045875 10.105966 9.215206 8.166849 34 H 5.106302 5.996823 5.840265 4.727722 3.540317 35 H 6.797097 8.065532 8.393984 7.543074 6.170820 36 H 2.929245 4.246291 5.260306 5.271139 4.275106 37 H 1.083886 2.131800 3.383475 3.867865 3.396908 38 H 2.144926 1.083643 2.155023 3.403361 3.868081 39 H 3.867943 3.403517 2.154223 1.083764 2.145915 40 H 3.390761 3.867266 3.388255 2.140651 1.082825 41 H 8.264832 9.057706 8.683142 7.416288 6.434652 42 H 11.916310 12.913001 12.745500 11.545592 10.426985 43 H 11.040858 12.199245 12.305729 11.267863 10.007685 44 H 7.077414 8.229724 8.540814 7.772724 6.544133 45 H 5.409983 6.503432 6.798628 6.086896 4.905346 46 H 6.455352 7.444907 7.325088 6.171897 4.940323 47 H 6.782382 7.941062 8.096621 7.134850 5.820912 48 H 7.837331 8.942319 8.944779 7.837741 6.554644 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402431 1.383650 0.000000 29 C 2.822952 2.427143 1.382927 0.000000 30 C 2.441764 2.784358 2.377461 1.389072 0.000000 31 C 1.392715 2.374722 2.713633 2.389415 1.382155 32 H 5.628364 5.616068 6.434075 7.194343 7.204908 33 H 3.163343 3.684060 4.088697 4.080001 3.605563 34 H 3.200494 3.617200 4.999580 5.880544 5.636217 35 H 2.762422 4.037144 4.988900 5.045909 4.093910 36 H 7.308935 8.319200 9.601283 10.029582 9.215213 37 H 8.331770 9.143123 10.508966 11.151275 10.504358 38 H 10.046754 10.631334 12.014523 12.839693 12.369330 39 H 8.150380 8.193657 9.479249 10.608716 10.583145 40 H 5.905833 6.140680 7.479734 8.485785 8.323646 41 H 2.145712 1.081267 2.143914 3.400174 3.865498 42 H 3.905804 3.401474 2.143995 1.083108 2.163128 43 H 3.407259 3.867076 3.375521 2.163471 1.083327 44 H 2.739238 3.987074 4.919309 4.974319 4.039202 45 H 3.460950 4.488629 5.708051 6.128949 5.423086 46 H 3.319705 3.649192 4.728233 5.434091 5.217919 47 H 4.008007 4.724359 5.634153 5.957496 5.405606 48 H 2.672005 3.194644 3.927544 4.237028 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469559 0.000000 33 H 3.109126 4.161251 0.000000 34 H 4.434729 5.019504 4.977392 0.000000 35 H 2.827615 7.126702 4.781860 3.484890 0.000000 36 H 7.860414 8.791260 8.575317 5.232173 5.211307 37 H 9.128892 8.387839 9.261859 5.634049 6.806461 38 H 11.023076 9.117827 10.880690 7.019001 8.931701 39 H 9.438691 7.378637 9.491415 5.013574 8.081883 40 H 7.131355 6.476011 7.588671 2.757965 5.632797 41 H 3.363396 5.280924 4.246194 3.182423 4.521058 42 H 3.383813 7.973117 4.844365 6.933293 6.052124 43 H 2.132473 7.990871 4.104409 6.554244 4.562404 44 H 2.799269 5.158569 2.679649 3.644430 2.562294 45 H 4.098615 4.601239 3.784865 2.558960 3.028531 46 H 4.242545 7.413598 6.256812 2.654800 3.060089 47 H 4.429244 8.595204 6.840342 3.883448 2.514389 48 H 3.070034 7.888268 5.749467 3.755635 2.473955 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708700 2.456111 0.000000 39 H 6.282564 4.951594 4.297977 0.000000 40 H 4.744197 4.292177 4.950894 2.470349 0.000000 41 H 8.222043 8.816027 10.101063 7.353886 5.458495 42 H 11.090867 12.233542 13.910883 11.584955 9.504200 43 H 9.722432 11.144571 13.113583 11.542420 9.239981 44 H 6.056664 7.087808 9.033599 8.287631 6.108282 45 H 4.863846 5.512870 7.319264 6.656916 4.599024 46 H 5.799536 6.885696 8.468971 6.399046 4.061371 47 H 5.352078 6.963065 8.869325 7.554404 5.163488 48 H 6.692111 8.110948 9.929628 8.105342 5.719527 41 42 43 44 45 41 H 0.000000 42 H 4.282597 0.000000 43 H 4.948322 2.524350 0.000000 44 H 4.477807 5.973394 4.512963 0.000000 45 H 4.571483 7.186694 6.069016 1.770223 0.000000 46 H 3.490848 6.387892 6.051344 4.763430 4.411028 47 H 4.893531 6.870696 5.983902 4.910059 4.828814 48 H 3.557652 5.132171 4.545803 4.418246 4.744701 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772416 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299634 0.0724504 0.0654838 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4646182618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000019 -0.000049 0.000064 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1366 732. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 6 cycles NFock= 6 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 -0.000003167 -0.000000680 -0.000000269 2 9 -0.000000006 0.000000635 0.000000687 3 9 0.000000667 0.000000004 -0.000001109 4 8 0.000001891 -0.000002233 -0.000000498 5 7 -0.000002230 -0.000001363 0.000000870 6 7 0.000003537 -0.000001194 -0.000000714 7 7 0.000001303 -0.000003000 0.000001148 8 7 -0.000003335 0.000002174 -0.000003313 9 7 -0.000001300 -0.000000748 -0.000002630 10 6 0.000002242 0.000002483 0.000000405 11 6 -0.000003150 -0.000001164 0.000001550 12 6 0.000002440 0.000001589 -0.000000350 13 6 -0.000003032 -0.000000758 0.000003692 14 6 0.000003757 0.000004980 0.000000424 15 6 -0.000005144 -0.000000481 -0.000000275 16 6 0.000004127 -0.000000948 0.000002677 17 6 0.000000437 0.000002511 -0.000000286 18 6 -0.000000211 -0.000002245 0.000001816 19 6 -0.000000479 -0.000003431 0.000000788 20 6 -0.000000508 0.000000270 -0.000002205 21 6 -0.000000091 -0.000002017 0.000001521 22 6 -0.000002571 0.000000458 -0.000001484 23 6 0.000001697 -0.000001564 -0.000000755 24 6 -0.000002599 0.000000112 -0.000002212 25 6 0.000002665 -0.000001215 -0.000000790 26 6 0.000001271 0.000000939 -0.000001353 27 6 0.000001312 -0.000000983 0.000000219 28 6 -0.000002817 0.000001905 0.000001300 29 6 0.000001365 0.000000639 -0.000001495 30 6 0.000000565 0.000000658 0.000002088 31 6 -0.000000036 0.000002621 -0.000001466 32 1 0.000001271 -0.000001183 0.000000455 33 1 0.000001799 0.000000891 0.000000120 34 1 -0.000000078 0.000000518 -0.000000031 35 1 -0.000000487 0.000002387 0.000000739 36 1 -0.000000272 0.000000369 -0.000000104 37 1 0.000000329 -0.000000834 0.000000635 38 1 -0.000000426 -0.000001160 0.000000244 39 1 0.000000301 -0.000001578 -0.000001395 40 1 0.000000311 -0.000001347 0.000000112 41 1 -0.000000900 0.000000851 0.000000176 42 1 -0.000000102 0.000000960 0.000000861 43 1 -0.000000380 0.000001485 0.000001163 44 1 0.000000597 -0.000000156 -0.000000210 45 1 -0.000001314 -0.000000114 0.000000420 46 1 0.000000686 0.000000543 0.000000074 47 1 0.000000416 0.000000867 -0.000000394 48 1 -0.000000352 -0.000000450 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004430 RMS 0.000000934 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= -5.24D-09 DEPred=-4.75D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.78D-04 DXMaxT set to 9.95D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00302 0.00352 0.00547 0.00806 Eigenvalues --- 0.00965 0.01115 0.01307 0.01543 0.01642 Eigenvalues --- 0.01812 0.01883 0.02028 0.02117 0.02124 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 0.02289 0.02299 0.02301 0.02317 Eigenvalues --- 0.02397 0.02488 0.02531 0.02614 0.03149 Eigenvalues --- 0.04386 0.04555 0.04961 0.05121 0.05452 Eigenvalues --- 0.05552 0.05622 0.05955 0.06582 0.06732 Eigenvalues --- 0.06950 0.08261 0.08545 0.09628 0.12770 Eigenvalues --- 0.15568 0.15865 0.15903 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16022 0.16032 0.16234 0.16944 0.17246 Eigenvalues --- 0.18744 0.19293 0.20794 0.21894 0.22037 Eigenvalues --- 0.22284 0.22977 0.23248 0.23298 0.23668 Eigenvalues --- 0.24058 0.24235 0.24716 0.24837 0.24994 Eigenvalues --- 0.24997 0.25108 0.25302 0.25785 0.25867 Eigenvalues --- 0.27493 0.29105 0.29494 0.30037 0.30363 Eigenvalues --- 0.31052 0.32866 0.34100 0.34584 0.34678 Eigenvalues --- 0.34702 0.34923 0.34995 0.35119 0.35445 Eigenvalues --- 0.35529 0.35541 0.35577 0.35604 0.35621 Eigenvalues --- 0.35719 0.35898 0.35972 0.36128 0.36332 Eigenvalues --- 0.38370 0.40195 0.40464 0.42216 0.42791 Eigenvalues --- 0.43312 0.43636 0.46015 0.46141 0.46935 Eigenvalues --- 0.47077 0.47131 0.47248 0.47368 0.48155 Eigenvalues --- 0.48341 0.48700 0.50216 0.50870 0.52427 Eigenvalues --- 0.52605 0.53294 0.54014 0.55870 0.60264 Eigenvalues --- 0.64552 0.66710 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.18662516D-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: 1.78404 -0.78404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016827 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 3.27807 0.00000 0.00001 0.00000 0.00001 3.27808 R2 3.24740 0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56444 0.00000 -0.00000 0.00000 -0.00000 2.56444 R4 2.54390 0.00000 0.00001 0.00000 0.00001 2.54391 R5 2.65900 0.00000 0.00002 -0.00001 0.00001 2.65901 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00001 0.00000 0.00001 2.55581 R8 2.53914 -0.00000 -0.00001 -0.00000 -0.00001 2.53914 R9 2.73829 -0.00000 -0.00000 0.00000 -0.00000 2.73829 R10 2.48975 0.00000 -0.00000 0.00000 -0.00000 2.48974 R11 2.56699 -0.00000 0.00000 -0.00000 -0.00000 2.56699 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45779 -0.00000 -0.00001 0.00000 -0.00001 2.45778 R14 2.61094 0.00000 0.00000 0.00000 0.00000 2.61094 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00002 0.00001 -0.00001 2.93234 R19 2.05920 -0.00000 0.00001 -0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95412 -0.00000 -0.00000 -0.00000 -0.00001 2.95411 R22 2.88270 0.00000 -0.00000 0.00001 0.00000 2.88270 R23 2.90100 0.00000 -0.00001 0.00001 0.00001 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00001 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57682 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 -0.00001 0.00001 0.00000 2.78467 R32 2.70990 -0.00000 0.00001 -0.00000 0.00000 2.70990 R33 2.64388 0.00000 -0.00000 0.00001 0.00000 2.64389 R34 2.64240 0.00000 -0.00000 0.00001 0.00000 2.64240 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04825 -0.00000 0.00000 -0.00000 0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 0.00000 2.63152 R44 2.63185 0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 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2.08952 A55 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A56 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A59 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09548 A60 2.08971 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 -0.00000 -0.00000 0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 -0.00000 0.00000 0.00000 2.10732 A64 2.08377 0.00000 0.00000 0.00000 0.00001 2.08378 A65 2.09206 -0.00000 -0.00000 -0.00001 -0.00001 2.09206 A66 2.10594 0.00000 0.00001 -0.00001 -0.00000 2.10594 A67 2.13525 -0.00000 -0.00001 0.00001 0.00000 2.13525 A68 2.04190 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 A69 2.09177 -0.00000 -0.00001 0.00000 -0.00000 2.09176 A70 2.09059 -0.00000 0.00001 -0.00001 0.00000 2.09059 A71 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A72 2.06814 -0.00000 -0.00000 0.00000 -0.00000 2.06813 A73 2.07460 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D25 3.13368 -0.00000 0.00001 -0.00002 -0.00001 3.13367 D26 -0.00737 -0.00000 0.00003 -0.00003 0.00000 -0.00737 D27 -3.12029 0.00000 -0.00001 0.00005 0.00004 -3.12025 D28 0.01299 -0.00000 -0.00001 -0.00000 -0.00001 0.01298 D29 -3.14071 -0.00000 -0.00001 0.00000 -0.00000 -3.14071 D30 0.92547 0.00000 0.00015 -0.00004 0.00011 0.92558 D31 3.04072 0.00000 0.00015 -0.00004 0.00011 3.04083 D32 -1.12390 0.00000 0.00012 -0.00002 0.00010 -1.12380 D33 3.05152 0.00000 0.00010 -0.00003 0.00007 3.05159 D34 -1.11642 0.00000 0.00010 -0.00003 0.00007 -1.11634 D35 1.00214 0.00000 0.00008 -0.00001 0.00007 1.00221 D36 -1.14131 -0.00000 0.00011 -0.00005 0.00006 -1.14125 D37 0.97394 -0.00000 0.00011 -0.00005 0.00006 0.97401 D38 3.09250 -0.00000 0.00009 -0.00003 0.00006 3.09256 D39 -1.05445 0.00000 -0.00002 0.00003 0.00001 -1.05444 D40 1.07543 -0.00000 -0.00002 0.00002 -0.00000 1.07543 D41 3.14085 -0.00000 -0.00002 0.00001 -0.00001 3.14084 D42 3.11904 0.00000 -0.00003 0.00003 -0.00000 3.11904 D43 -1.03426 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0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00001 -3.14149 D117 0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00008 D118 -3.14104 0.00000 0.00001 -0.00001 0.00000 -3.14104 D119 -3.14141 -0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D120 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D121 3.13820 0.00000 -0.00000 0.00001 0.00001 3.13822 D122 -0.00026 0.00000 -0.00001 0.00000 -0.00000 -0.00026 D123 -0.00384 0.00000 -0.00000 0.00001 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00001 -0.00000 -0.00001 3.14087 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000916 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-1.395202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977842 7.926579 6.673264 2 9 0 -1.990541 10.818627 2.821722 3 9 0 2.366560 9.377902 -0.055782 4 8 0 1.084637 8.418852 4.468731 5 7 0 1.125940 11.196840 5.089676 6 7 0 2.141738 10.918050 5.937981 7 7 0 2.704224 12.620406 4.567851 8 7 0 -0.492095 7.381557 6.489919 9 7 0 3.768841 4.254593 11.990674 10 6 0 3.060000 11.794967 5.586330 11 6 0 1.482573 12.211050 4.283698 12 6 0 -0.102009 10.427949 5.115410 13 6 0 -0.055174 9.191413 4.179120 14 6 0 -1.350949 8.338815 4.373508 15 6 0 -1.368070 7.117288 3.443858 16 6 0 -1.477958 7.879410 5.803061 17 6 0 -2.193677 7.229109 8.034031 18 6 0 -0.874353 7.013082 7.765484 19 6 0 2.985203 4.722595 11.279056 20 6 0 0.121161 6.430263 8.682394 21 6 0 -0.114404 6.371783 10.060264 22 6 0 0.818185 5.810404 10.914302 23 6 0 2.013867 5.302139 10.397558 24 6 0 2.264464 5.362286 9.024129 25 6 0 1.322651 5.922840 8.178229 26 6 0 0.069157 9.649642 2.729432 27 6 0 1.178364 9.295829 1.965461 28 6 0 1.282449 9.735522 0.657668 29 6 0 0.319185 10.525746 0.057540 30 6 0 -0.792647 10.885998 0.808253 31 6 0 -0.894032 10.445732 2.114483 32 1 0 4.017780 11.846225 6.085014 33 1 0 0.829188 12.615752 3.524409 34 1 0 0.914585 7.975148 5.322598 35 1 0 -2.207739 8.973933 4.140173 36 1 0 -2.743916 7.003449 8.934682 37 1 0 -1.027494 6.782663 10.475299 38 1 0 0.628850 5.771154 11.980555 39 1 0 3.191814 4.968133 8.625114 40 1 0 1.511524 5.964189 7.112807 41 1 0 1.953776 8.678816 2.398087 42 1 0 0.439358 10.848501 -0.969353 43 1 0 -1.581467 11.502711 0.394700 44 1 0 -0.929629 11.081277 4.840428 45 1 0 -0.240771 10.104641 6.146318 46 1 0 -0.485511 6.499211 3.616863 47 1 0 -2.258667 6.512883 3.627410 48 1 0 -1.376487 7.427053 2.397552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916613 0.000000 3 F 8.714874 5.416645 0.000000 4 O 4.648229 4.234180 4.799409 0.000000 5 N 5.481185 3.872868 5.596732 2.846840 0.000000 6 N 5.974917 5.176551 6.192560 3.085798 1.352476 7 N 7.664897 5.323174 5.657370 4.503992 2.188566 8 N 2.551393 5.245423 7.416435 2.765369 4.374369 9 N 9.342166 12.662018 13.165554 9.006977 10.139206 10 C 7.252682 5.839885 6.177094 4.068076 2.084469 11 C 6.630386 4.017304 5.257304 3.817506 1.343654 12 C 4.117544 2.996696 5.825604 2.421321 1.449040 13 C 4.045065 2.869843 4.882005 1.407087 2.499176 14 C 2.847034 2.994426 5.875218 2.438760 3.849179 15 C 3.698025 3.804529 5.595115 2.959765 5.056833 16 C 1.734684 4.217834 7.166020 2.939104 4.277213 17 C 1.718449 6.331988 9.531954 4.987404 5.952477 18 C 2.540096 6.337889 8.790227 4.084411 5.353967 19 C 8.187597 11.551888 12.269195 7.978407 9.147739 20 C 3.984894 7.620006 9.491370 4.757912 6.052889 21 C 4.699834 8.700047 10.840956 6.073996 7.037499 22 C 6.072431 9.922756 11.639040 6.958475 7.939439 23 C 6.758344 10.191183 11.225354 6.762274 7.981826 24 C 6.291577 9.292286 9.928766 5.611260 7.128688 25 C 4.977362 7.977352 8.990337 4.477399 6.114977 26 C 5.273231 2.370105 3.620680 2.360340 3.013530 27 C 6.427465 3.618570 2.346054 2.654098 3.657501 28 C 7.590109 4.070468 1.346179 4.036948 4.669329 29 C 7.835424 3.614044 2.349921 4.948084 5.140390 30 C 6.923265 2.343832 3.605759 4.796886 4.701934 31 C 5.609891 1.357044 4.059775 3.683187 3.673721 32 H 8.040422 6.914112 6.821182 4.791929 3.126521 33 H 6.811542 3.416767 5.066059 4.309405 2.133408 34 H 4.120394 4.772788 5.744818 0.977179 3.237009 35 H 2.847202 2.277803 6.220405 3.354967 4.117801 36 H 2.453752 7.245098 10.610534 6.050281 6.880726 37 H 4.423559 8.705959 11.364794 6.573969 7.288839 38 H 6.769152 10.780650 12.684703 7.977816 8.784611 39 H 7.115250 9.734703 9.771646 5.798549 7.454124 40 H 4.919206 7.365015 7.985812 3.633007 5.623378 41 H 6.569921 4.507316 2.584683 2.260653 3.777620 42 H 8.867045 4.503060 2.590633 5.991022 6.107746 43 H 7.359277 2.554555 4.506070 5.763336 5.428297 44 H 4.184087 2.295581 6.143225 3.359157 2.073848 45 H 3.537398 3.824187 6.767006 2.722662 2.043842 46 H 4.194125 4.642706 5.468957 2.622225 5.180123 47 H 3.434091 4.388674 6.570157 3.939318 5.960977 48 H 4.592992 3.472716 4.882117 3.366093 5.265071 6 7 8 9 10 6 N 0.000000 7 N 2.256472 0.000000 8 N 4.443928 6.430890 0.000000 9 N 9.147908 11.234703 7.628354 0.000000 10 C 1.317516 1.358391 5.736902 9.918433 0.000000 11 C 2.200682 1.319373 5.664868 11.310602 2.087643 12 C 2.439513 3.603004 3.364809 10.018136 3.476897 13 C 3.301710 4.418527 2.967536 10.000783 4.296864 14 C 4.615072 5.900357 2.476524 10.045613 5.733445 15 C 5.743274 6.937669 3.180513 10.374534 6.788128 16 C 4.727974 6.441540 1.300600 8.885649 5.997635 17 C 6.066097 8.066593 2.302804 7.749477 7.378308 18 C 5.261687 7.380593 1.381651 6.857168 6.564623 19 C 8.223270 10.367962 6.488259 1.157374 9.079161 20 C 5.635136 7.868897 2.467385 5.383663 6.855832 21 C 6.538497 8.783881 3.729565 4.825823 7.713875 22 C 7.252835 9.497932 4.874476 3.505067 8.320338 23 C 7.172352 9.381851 5.086597 2.591391 8.148566 24 C 6.356563 8.528313 4.254209 3.505784 7.336943 25 C 5.535498 7.733109 2.876030 4.827176 6.649677 26 C 4.024828 4.375934 4.427243 11.338643 4.659338 27 C 4.397796 4.489264 5.188988 11.516490 4.785075 28 C 5.478910 5.062956 6.534930 12.831981 5.629628 29 C 6.168889 5.515334 7.205526 13.914999 6.300041 30 C 5.909802 5.419488 6.682273 13.777854 6.204768 31 C 4.904908 4.867819 5.356787 12.554352 5.432175 32 H 2.098252 2.150947 6.358944 9.621417 1.081043 33 H 3.229599 2.145821 6.159288 12.256760 3.146701 34 H 3.247348 5.034965 1.921909 8.151843 4.389007 35 H 5.092116 6.132459 3.316685 10.937186 6.148063 36 H 6.940744 8.961119 3.345225 7.701383 8.237448 37 H 6.908886 9.105103 4.065536 5.629594 8.107578 38 H 8.080351 10.303767 5.830695 3.487063 9.114984 39 H 6.612478 8.675046 4.894370 3.488423 7.473771 40 H 5.130120 7.225273 2.532076 5.640194 6.223013 41 H 4.192893 4.561489 4.940471 10.718486 4.593367 42 H 7.114366 6.239382 8.278167 14.917352 7.123240 43 H 6.703138 6.085358 7.437899 14.684265 6.970055 44 H 3.265664 3.955768 4.074333 10.945559 4.121028 45 H 2.526140 4.182538 2.756159 9.190025 3.750451 46 H 5.640582 6.967626 3.005500 9.657046 6.670418 47 H 6.641370 7.925689 3.474094 10.553432 7.747645 48 H 6.090945 6.952217 4.187086 11.338734 6.994955 11 12 13 14 15 11 C 0.000000 12 C 2.526281 0.000000 13 C 3.390252 1.551726 0.000000 14 C 4.799074 2.544552 1.563247 0.000000 15 C 5.897280 3.918861 2.562480 1.535146 0.000000 16 C 5.462262 2.976768 2.526431 1.506920 2.481682 17 C 7.238753 4.808950 4.825368 3.916768 4.665172 18 C 6.685567 4.390981 4.275300 3.672902 4.350985 19 C 10.357117 8.948322 8.923189 8.919969 9.277708 20 C 7.390498 5.362337 5.285311 4.937223 5.489269 21 C 8.367562 6.395640 6.522398 6.143082 6.775271 22 C 9.239837 7.469646 7.586610 7.340299 7.892731 23 C 9.240920 7.658456 7.620784 7.538738 7.942683 24 C 8.365920 6.821966 6.596746 6.599941 6.885839 25 C 7.398279 5.630854 5.345545 5.240322 5.575030 26 C 3.312748 2.515542 1.525460 2.537312 2.998140 27 C 3.737014 3.583746 2.536298 3.621048 3.662789 28 C 4.395040 4.718861 3.806036 4.763721 4.652231 29 C 4.696183 5.076320 4.348335 5.118554 5.092305 30 C 4.360173 4.386160 3.844247 4.417113 4.634728 31 C 3.670162 3.103737 2.557289 3.122670 3.615314 32 H 3.131312 4.463664 5.222012 6.637350 7.638451 33 H 1.080377 2.860926 3.596781 4.875054 5.921785 34 H 4.398271 2.663197 1.930615 2.483076 3.078328 35 H 4.911000 2.738493 2.163874 1.091745 2.153376 36 H 8.161738 5.770070 5.884887 4.952562 5.661719 37 H 8.608353 6.547750 6.810973 6.305402 7.047634 38 H 10.071877 8.327671 8.545668 8.269199 8.869891 39 H 8.615639 7.278522 6.938724 7.076323 7.228889 40 H 6.857694 5.149586 4.634225 4.619130 4.804466 41 H 4.031654 3.830087 2.733261 3.865112 3.816631 42 H 5.526245 6.123258 5.431140 6.168459 6.055178 43 H 5.001439 5.062512 4.689724 5.088644 5.345544 44 H 2.721223 1.089683 2.184854 2.813649 4.225618 45 H 3.297912 1.089290 2.176763 2.737424 4.183106 46 H 6.078085 4.222285 2.783752 2.169248 1.091265 47 H 6.848116 4.710951 3.512021 2.171323 1.091861 48 H 5.883740 4.244576 2.834223 2.176319 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431537 0.000000 18 C 2.228445 1.363599 0.000000 19 C 7.737688 6.605573 5.699798 0.000000 20 C 3.598300 2.533180 1.473584 4.226289 0.000000 21 C 4.717627 3.027211 2.500961 3.716563 1.399085 22 C 5.973093 4.402272 3.771760 2.452008 2.418984 23 C 6.320172 5.196432 4.265789 1.434016 2.792273 24 C 5.542285 4.933594 3.763176 2.452215 2.418907 25 C 4.160890 3.753891 2.487130 3.717498 1.398299 26 C 3.869688 6.254452 5.762246 10.289567 6.767929 27 C 4.877445 7.243586 6.562382 10.531960 7.378776 28 C 6.126995 8.530902 7.911038 11.867716 8.756115 29 C 6.576005 8.989255 8.554282 12.911492 9.549885 30 C 5.870037 8.218735 7.962991 12.723891 9.093444 31 C 4.531290 6.861253 6.611905 11.480077 7.764796 32 H 6.783675 7.981142 7.079281 8.876394 7.159795 33 H 5.740044 7.647897 7.230400 11.273192 8.084947 34 H 2.442186 4.191627 3.177036 7.095488 3.782118 35 H 2.120319 4.266936 4.331943 9.798171 5.703139 36 H 3.489557 1.079285 2.205081 6.597059 2.932722 37 H 4.820330 2.742096 2.723903 4.581664 2.158264 38 H 6.858923 5.066295 4.644226 2.672822 3.401476 39 H 6.184359 5.870682 4.631900 2.673272 3.401473 40 H 3.784245 4.022088 2.686740 4.590306 2.148008 41 H 4.899969 7.146110 6.291417 9.776867 6.921487 42 H 7.639188 10.054541 9.629831 13.929521 10.619712 43 H 6.510714 8.774843 8.659402 13.612261 9.864814 44 H 3.388109 5.161020 5.010910 9.859750 6.123462 45 H 2.569068 3.955501 3.546951 8.106684 4.479255 46 H 2.769361 4.791863 4.198370 8.597175 5.102196 47 H 2.685211 4.464920 4.392059 9.447274 5.587779 48 H 3.436919 5.698849 5.407236 10.257657 6.537260 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405710 1.398218 0.000000 24 C 2.784183 2.421836 1.397399 0.000000 25 C 2.410131 2.784461 2.405924 1.384478 0.000000 26 C 8.032382 9.071543 9.026785 7.926160 6.719352 27 C 8.703283 9.610395 9.367385 8.153354 7.070811 28 C 10.083390 10.991844 10.726384 9.491429 8.431904 29 C 10.839645 11.847056 11.707861 10.528303 9.388253 30 C 10.316873 11.423164 11.445995 10.361369 9.133673 31 C 8.963276 10.092312 10.174565 9.141157 7.882846 32 H 7.927615 8.366036 8.089423 7.331710 6.836063 33 H 9.088175 10.046064 10.106066 9.215189 8.166800 34 H 5.106376 5.996879 5.840258 4.727638 3.540214 35 H 6.797111 8.065541 8.393979 7.543051 6.170795 36 H 2.929210 4.246271 5.260320 5.271176 4.275150 37 H 1.083886 2.131793 3.383470 3.867862 3.396911 38 H 2.144924 1.083644 2.155024 3.403360 3.868081 39 H 3.867941 3.403516 2.154223 1.083766 2.145913 40 H 3.390764 3.867264 3.388251 2.140645 1.082824 41 H 8.264910 9.057774 8.683150 7.416221 6.434576 42 H 11.916380 12.913063 12.745504 11.545530 10.426918 43 H 11.040917 12.199292 12.305719 11.267789 10.007607 44 H 7.077473 8.229757 8.540744 7.772545 6.543941 45 H 5.410100 6.503502 6.798563 6.086702 4.905142 46 H 6.455337 7.444911 7.325142 6.171993 4.940417 47 H 6.782285 7.940988 8.096626 7.134926 5.820992 48 H 7.837321 8.942324 8.944823 7.837813 6.554711 26 27 28 29 30 26 C 0.000000 27 C 1.392543 0.000000 28 C 2.402428 1.383649 0.000000 29 C 2.822956 2.427148 1.382927 0.000000 30 C 2.441764 2.784358 2.377456 1.389073 0.000000 31 C 1.392715 2.374723 2.713629 2.389417 1.382155 32 H 5.628191 5.615828 6.433753 7.194005 7.204613 33 H 3.163454 3.684309 4.088933 4.080124 3.605538 34 H 3.200498 3.617202 4.999581 5.880552 5.636223 35 H 2.762431 4.037162 4.988915 5.045926 4.093919 36 H 7.308956 8.319215 9.601291 10.029597 9.215232 37 H 8.331907 9.143258 10.509096 11.151409 10.504490 38 H 10.046850 10.631436 12.014623 12.839795 12.369423 39 H 8.150250 8.193529 9.479128 10.608600 10.583024 40 H 5.905672 6.140521 7.479589 8.485651 8.323510 41 H 2.145713 1.081266 2.143913 3.400177 3.865497 42 H 3.905806 3.401478 2.143997 1.083107 2.163128 43 H 3.407257 3.867077 3.375519 2.163474 1.083327 44 H 2.739243 3.987091 4.919332 4.974351 4.039224 45 H 3.460952 4.488617 5.708040 6.128956 5.423101 46 H 3.319699 3.649203 4.728237 5.434087 5.217904 47 H 4.008040 4.724410 5.634206 5.957547 5.405645 48 H 2.672065 3.194729 3.927616 4.237082 3.851110 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109078 4.161248 0.000000 34 H 4.434736 5.019595 4.977547 0.000000 35 H 2.827621 7.126679 4.781729 3.484911 0.000000 36 H 7.860439 8.791679 8.575317 5.232206 5.211296 37 H 9.129027 8.388626 9.262131 5.634183 6.806502 38 H 11.023168 9.118593 10.880949 7.019090 8.931720 39 H 9.438567 7.378514 9.491326 5.013434 8.081850 40 H 7.131212 6.475803 7.588509 2.757742 5.632764 41 H 3.363397 5.280721 4.246500 3.182426 4.521080 42 H 3.383814 7.972744 4.844486 6.933300 6.052139 43 H 2.132470 7.990573 4.104291 6.554248 4.562402 44 H 2.799278 5.158585 2.679544 3.644400 2.562191 45 H 4.098632 4.601318 3.784824 2.558925 3.028544 46 H 4.242530 7.413633 6.256920 2.654843 3.060092 47 H 4.429275 8.595239 6.840356 3.883479 2.514415 48 H 3.070068 7.888255 5.749557 3.755704 2.473973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.708656 2.456098 0.000000 39 H 6.282614 4.951592 4.297978 0.000000 40 H 4.744266 4.292187 4.950894 2.470339 0.000000 41 H 8.222058 8.816163 10.101169 7.353759 5.458331 42 H 11.090878 12.233673 13.910984 11.584841 9.504071 43 H 9.722445 11.144695 13.113668 11.542298 9.239848 44 H 6.056669 7.087979 9.033697 8.287381 6.107989 45 H 4.863960 5.513125 7.319404 6.656635 4.598694 46 H 5.799469 6.885655 8.468956 6.399180 4.061530 47 H 5.351939 6.962913 8.869214 7.554538 5.163662 48 H 6.692037 8.110921 9.929618 8.105442 5.719634 41 42 43 44 45 41 H 0.000000 42 H 4.282598 0.000000 43 H 4.948322 2.524354 0.000000 44 H 4.477820 5.973429 4.512981 0.000000 45 H 4.571460 7.186701 6.069035 1.770224 0.000000 46 H 3.490876 6.387886 6.051319 4.763368 4.411027 47 H 4.893586 6.870746 5.983929 4.909988 4.828823 48 H 3.557747 5.132217 4.545814 4.418221 4.744742 46 47 48 46 H 0.000000 47 H 1.773240 0.000000 48 H 1.772413 1.768190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299636 0.0724502 0.0654831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4626826920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000062 -0.000048 0.000058 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2219 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3138 1522. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 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 -0.000000130 -0.000000441 0.000000188 2 9 -0.000000491 0.000001493 0.000001473 3 9 -0.000001159 0.000000697 0.000000622 4 8 -0.000000564 0.000000284 -0.000000626 5 7 0.000001481 -0.000005130 0.000001408 6 7 -0.000001682 0.000001900 0.000002082 7 7 -0.000000702 0.000000648 0.000003507 8 7 0.000000494 -0.000000101 -0.000000685 9 7 0.000000602 -0.000002639 -0.000000105 10 6 0.000004208 -0.000001599 -0.000004075 11 6 0.000000167 0.000001141 -0.000000880 12 6 0.000001630 0.000004467 0.000000420 13 6 0.000000178 -0.000004055 0.000002626 14 6 0.000001540 0.000003826 -0.000000794 15 6 -0.000002413 -0.000000441 -0.000000747 16 6 -0.000000965 -0.000000235 0.000000264 17 6 0.000001116 0.000000479 0.000001313 18 6 -0.000001556 -0.000000613 0.000000872 19 6 -0.000002697 -0.000000494 -0.000002793 20 6 -0.000000637 -0.000000139 -0.000001646 21 6 -0.000000197 -0.000001066 0.000001238 22 6 -0.000001788 -0.000000391 0.000000083 23 6 0.000001664 -0.000002294 -0.000000384 24 6 -0.000000529 -0.000001136 -0.000001026 25 6 0.000000142 -0.000000449 -0.000000868 26 6 0.000000971 0.000000745 -0.000001374 27 6 -0.000001006 0.000000243 0.000000800 28 6 0.000000972 0.000000777 -0.000002578 29 6 0.000000130 0.000000637 0.000001200 30 6 -0.000000513 0.000001172 0.000001386 31 6 0.000000823 0.000000337 -0.000002215 32 1 0.000000722 -0.000001454 0.000000756 33 1 0.000001439 0.000000094 0.000000740 34 1 -0.000001099 0.000000924 -0.000000659 35 1 0.000000777 0.000001054 0.000000244 36 1 -0.000000387 0.000000373 0.000000022 37 1 0.000000339 -0.000000643 -0.000000203 38 1 -0.000000155 -0.000001162 -0.000000522 39 1 -0.000000458 -0.000001271 -0.000001071 40 1 -0.000000221 -0.000000986 -0.000000236 41 1 -0.000000413 0.000000212 0.000000368 42 1 0.000000286 0.000001072 0.000000266 43 1 0.000000253 0.000001395 0.000000958 44 1 0.000000788 -0.000000125 0.000001076 45 1 -0.000000455 -0.000000323 -0.000000196 46 1 0.000000061 0.000000746 0.000000122 47 1 -0.000000055 0.000001485 -0.000000073 48 1 -0.000000513 0.000000984 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002367 RMS 0.000000612 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= -1.43D-09 DEPred=-1.40D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.23D-04 DXMaxT set to 9.95D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00297 0.00354 0.00390 0.00810 Eigenvalues --- 0.00964 0.01117 0.01295 0.01593 0.01647 Eigenvalues --- 0.01812 0.01883 0.02043 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02234 0.02240 0.02243 0.02251 0.02263 Eigenvalues --- 0.02274 0.02295 0.02300 0.02305 0.02329 Eigenvalues --- 0.02413 0.02504 0.02532 0.03095 0.03285 Eigenvalues --- 0.04409 0.04638 0.04930 0.05122 0.05449 Eigenvalues --- 0.05527 0.05606 0.05957 0.06523 0.06733 Eigenvalues --- 0.06951 0.08312 0.08550 0.09605 0.12740 Eigenvalues --- 0.15274 0.15727 0.15942 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16022 Eigenvalues --- 0.16033 0.16074 0.16133 0.16908 0.17257 Eigenvalues --- 0.18677 0.19341 0.20876 0.21858 0.22027 Eigenvalues --- 0.22359 0.22990 0.23269 0.23452 0.23666 Eigenvalues --- 0.24041 0.24199 0.24659 0.24880 0.24987 Eigenvalues --- 0.24994 0.25130 0.25406 0.25803 0.25853 Eigenvalues --- 0.27897 0.29038 0.29471 0.30076 0.30388 Eigenvalues --- 0.31145 0.32844 0.33965 0.34573 0.34667 Eigenvalues --- 0.34703 0.34914 0.35052 0.35123 0.35468 Eigenvalues --- 0.35534 0.35558 0.35578 0.35592 0.35622 Eigenvalues --- 0.35741 0.35909 0.36040 0.36140 0.36297 Eigenvalues --- 0.38347 0.40219 0.40612 0.42229 0.42806 Eigenvalues --- 0.43375 0.43840 0.46039 0.46244 0.46936 Eigenvalues --- 0.47103 0.47112 0.47262 0.47375 0.48146 Eigenvalues --- 0.48533 0.48870 0.49755 0.52072 0.52327 Eigenvalues --- 0.52615 0.53512 0.54011 0.55987 0.60574 Eigenvalues --- 0.64985 0.66675 1.30678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.97274552D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27875567D-03 Quartic linear search produced a step of 0.02122. Iteration 1 RMS(Cart)= 0.00008086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56444 0.00000 -0.00000 0.00000 0.00000 2.56444 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65901 -0.00000 0.00000 0.00000 0.00000 2.65901 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73829 -0.00000 -0.00000 -0.00000 -0.00000 2.73829 R10 2.48974 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56699 -0.00000 -0.00000 -0.00000 -0.00000 2.56699 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45777 R14 2.61094 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93234 0.00000 -0.00000 0.00000 0.00000 2.93234 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95411 -0.00000 -0.00000 -0.00001 -0.00001 2.95410 R22 2.88270 0.00000 0.00000 0.00001 0.00001 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 -0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06332 -0.00000 -0.00000 -0.00000 -0.00000 2.06332 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70990 -0.00000 0.00000 -0.00000 -0.00000 2.70990 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86313 -0.00000 -0.00000 -0.00001 -0.00001 1.86312 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11291 0.00000 0.00000 0.00001 0.00001 2.11293 A5 2.26023 -0.00000 -0.00000 -0.00001 -0.00001 2.26021 A6 1.79144 0.00000 -0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12461 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 -0.00000 0.00000 0.00000 2.15209 A12 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14576 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96768 0.00000 0.00000 0.00001 0.00001 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00001 -0.00001 1.89758 A17 1.85694 0.00000 0.00000 0.00001 0.00001 1.85695 A18 1.92670 0.00000 -0.00000 -0.00001 -0.00001 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00001 0.00001 1.91537 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 -0.00000 0.00000 0.00000 1.86974 A24 1.91194 0.00000 -0.00000 -0.00001 -0.00001 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93275 0.00000 0.00000 0.00001 0.00001 1.93276 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90812 -0.00000 -0.00000 -0.00001 -0.00001 1.90811 A31 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 0.00000 1.89016 A33 1.92373 -0.00000 -0.00000 -0.00001 -0.00001 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00001 0.00001 1.93356 A36 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A37 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 -0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15772 0.00000 0.00000 0.00001 0.00001 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92822 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 -0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 -0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A59 2.09548 0.00000 -0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 -0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08378 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09206 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 0.00000 -0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A71 2.10083 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06813 0.00000 -0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 0.00000 -0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 -0.00000 0.00000 -0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 -0.00000 -0.00000 -0.00000 2.08139 A81 2.07804 -0.00000 0.00000 -0.00000 -0.00000 2.07804 A82 2.05361 -0.00000 -0.00000 0.00000 0.00000 2.05361 A83 2.15153 0.00000 -0.00000 0.00000 0.00000 2.15153 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D2 3.11348 0.00000 -0.00000 0.00001 0.00001 3.11348 D3 0.00686 -0.00000 -0.00000 -0.00001 -0.00001 0.00685 D4 -3.11445 -0.00000 -0.00000 -0.00001 -0.00001 -3.11445 D5 1.26887 -0.00000 -0.00000 -0.00003 -0.00003 1.26884 D6 -0.83879 -0.00000 -0.00000 -0.00003 -0.00003 -0.83882 D7 -2.93749 0.00000 -0.00000 -0.00002 -0.00002 -2.93752 D8 0.00104 -0.00000 0.00000 -0.00005 -0.00005 0.00099 D9 3.11796 -0.00000 -0.00000 -0.00003 -0.00003 3.11793 D10 -0.00162 0.00000 -0.00000 0.00001 0.00001 -0.00161 D11 -3.13428 0.00000 -0.00000 0.00002 0.00002 -3.13426 D12 -3.11582 -0.00000 0.00000 -0.00002 -0.00002 -3.11583 D13 0.03471 -0.00000 0.00000 -0.00000 -0.00000 0.03471 D14 -1.56078 0.00000 0.00000 0.00006 0.00006 -1.56072 D15 2.58002 -0.00000 0.00000 0.00007 0.00007 2.58009 D16 0.54027 -0.00000 0.00000 0.00007 0.00007 0.54035 D17 1.55065 0.00000 0.00000 0.00009 0.00009 1.55074 D18 -0.59173 0.00000 0.00000 0.00010 0.00010 -0.59163 D19 -2.63148 0.00000 0.00000 0.00010 0.00010 -2.63138 D20 -0.00016 0.00000 -0.00000 0.00008 0.00008 -0.00008 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00077 -0.00000 0.00000 -0.00007 -0.00007 -0.00084 D23 -3.13519 0.00000 -0.00000 0.00001 0.00001 -3.13518 D24 0.00140 0.00000 -0.00000 0.00004 0.00004 0.00144 D25 3.13367 0.00000 -0.00000 0.00002 0.00002 3.13369 D26 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D28 0.01298 -0.00000 -0.00000 -0.00001 -0.00001 0.01298 D29 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D30 0.92558 -0.00000 0.00000 0.00000 0.00000 0.92558 D31 3.04083 0.00000 0.00000 0.00000 0.00000 3.04083 D32 -1.12380 -0.00000 0.00000 -0.00001 -0.00000 -1.12380 D33 3.05159 0.00000 0.00000 -0.00001 -0.00000 3.05158 D34 -1.11634 0.00000 0.00000 -0.00001 -0.00000 -1.11635 D35 1.00221 -0.00000 0.00000 -0.00001 -0.00001 1.00220 D36 -1.14125 -0.00000 0.00000 -0.00002 -0.00002 -1.14126 D37 0.97401 -0.00000 0.00000 -0.00002 -0.00002 0.97399 D38 3.09256 -0.00000 0.00000 -0.00003 -0.00002 3.09254 D39 -1.05444 0.00000 0.00000 -0.00001 -0.00001 -1.05445 D40 1.07543 -0.00000 -0.00000 -0.00001 -0.00001 1.07542 D41 3.14084 0.00000 -0.00000 -0.00001 -0.00001 3.14083 D42 3.11904 0.00000 -0.00000 -0.00001 -0.00001 3.11903 D43 -1.03427 -0.00000 -0.00000 -0.00002 -0.00002 -1.03429 D44 1.03114 0.00000 -0.00000 -0.00001 -0.00001 1.03112 D45 1.00888 -0.00000 0.00000 -0.00001 -0.00001 1.00887 D46 3.13876 -0.00000 -0.00000 -0.00001 -0.00001 3.13874 D47 -1.07902 -0.00000 -0.00000 -0.00001 -0.00001 -1.07903 D48 -0.01030 -0.00000 -0.00000 -0.00000 -0.00000 -0.01030 D49 -3.13624 -0.00000 -0.00000 -0.00001 -0.00001 -3.13624 D50 2.06740 -0.00000 -0.00000 0.00001 0.00001 2.06741 D51 -1.05854 -0.00000 0.00000 0.00000 0.00000 -1.05853 D52 -2.10685 0.00000 -0.00000 -0.00000 -0.00000 -2.10685 D53 1.05040 -0.00000 -0.00000 -0.00000 -0.00000 1.05039 D54 1.00342 0.00000 -0.00000 -0.00002 -0.00002 1.00340 D55 3.09756 0.00000 -0.00000 -0.00002 -0.00002 3.09753 D56 -1.09498 0.00000 -0.00000 -0.00002 -0.00002 -1.09499 D57 -1.14058 -0.00000 -0.00000 -0.00002 -0.00002 -1.14061 D58 0.95355 -0.00000 -0.00000 -0.00003 -0.00003 0.95352 D59 3.04420 -0.00000 -0.00000 -0.00002 -0.00002 3.04418 D60 3.08003 -0.00000 -0.00000 -0.00002 -0.00002 3.08001 D61 -1.10902 -0.00000 -0.00000 -0.00002 -0.00002 -1.10904 D62 0.98164 0.00000 -0.00000 -0.00002 -0.00002 0.98162 D63 2.38628 0.00000 0.00000 0.00006 0.00006 2.38634 D64 -0.78658 0.00000 0.00000 0.00006 0.00006 -0.78652 D65 -1.74410 0.00000 0.00000 0.00006 0.00006 -1.74403 D66 1.36623 0.00000 0.00000 0.00006 0.00006 1.36629 D67 0.32555 0.00000 0.00000 0.00006 0.00006 0.32561 D68 -2.84731 0.00000 0.00000 0.00006 0.00006 -2.84725 D69 -0.01249 0.00000 0.00000 0.00001 0.00001 -0.01248 D70 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D71 3.10680 0.00000 0.00000 0.00001 0.00001 3.10681 D72 -0.02170 -0.00000 0.00000 -0.00000 -0.00000 -0.02170 D73 2.84426 0.00000 0.00000 0.00007 0.00008 2.84434 D74 -0.29909 0.00000 0.00000 0.00007 0.00007 -0.29902 D75 -0.31107 0.00000 0.00000 0.00008 0.00009 -0.31098 D76 2.82876 0.00000 0.00000 0.00008 0.00008 2.82885 D77 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D78 -0.02974 -0.00000 0.00000 0.00000 0.00000 -0.02973 D79 -0.01035 -0.00000 0.00000 0.00000 0.00000 -0.01035 D80 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D81 -3.13269 0.00000 -0.00000 0.00000 0.00000 -3.13269 D82 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D83 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D84 3.14094 -0.00000 -0.00000 -0.00001 -0.00001 3.14094 D85 0.00657 0.00000 -0.00000 -0.00000 -0.00000 0.00656 D86 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D87 -3.11759 -0.00000 -0.00000 -0.00000 -0.00000 -3.11760 D88 0.01497 0.00000 -0.00000 -0.00000 -0.00000 0.01497 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13210 0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00422 0.00000 0.00000 0.00001 0.00001 0.00423 D101 -3.12661 -0.00000 -0.00000 -0.00000 -0.00000 -3.12662 D102 0.01485 -0.00000 -0.00000 -0.00001 -0.00001 0.01484 D103 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D104 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D105 -0.01181 0.00000 -0.00000 0.00001 0.00001 -0.01180 D106 3.12662 -0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 0.00001 0.00001 -3.13828 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D122 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.149074D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977863 7.926519 6.673241 2 9 0 -1.990508 10.818664 2.821747 3 9 0 2.366520 9.377851 -0.055824 4 8 0 1.084628 8.418805 4.468711 5 7 0 1.125980 11.196809 5.089683 6 7 0 2.141813 10.917966 5.937932 7 7 0 2.704234 12.620422 4.567900 8 7 0 -0.492098 7.381570 6.489921 9 7 0 3.768855 4.254679 11.990711 10 6 0 3.060078 11.794877 5.586269 11 6 0 1.482573 12.211081 4.283768 12 6 0 -0.101975 10.427929 5.115411 13 6 0 -0.055166 9.191398 4.179114 14 6 0 -1.350956 8.338833 4.373508 15 6 0 -1.368123 7.117314 3.443845 16 6 0 -1.477964 7.879405 5.803056 17 6 0 -2.193694 7.229064 8.034013 18 6 0 -0.874362 7.013069 7.765479 19 6 0 2.985211 4.722663 11.279087 20 6 0 0.121158 6.430271 8.682395 21 6 0 -0.114465 6.371687 10.060253 22 6 0 0.818127 5.810331 10.914300 23 6 0 2.013873 5.302187 10.397581 24 6 0 2.264527 5.362436 9.024167 25 6 0 1.322711 5.922969 8.178257 26 6 0 0.069161 9.649631 2.729423 27 6 0 1.178350 9.295797 1.965436 28 6 0 1.282426 9.735491 0.657643 29 6 0 0.319171 10.525738 0.057529 30 6 0 -0.792643 10.886011 0.808259 31 6 0 -0.894020 10.445742 2.114488 32 1 0 4.017881 11.846097 6.084912 33 1 0 0.829154 12.615849 3.524545 34 1 0 0.914572 7.975126 5.322589 35 1 0 -2.207731 8.973978 4.140192 36 1 0 -2.743939 7.003388 8.934656 37 1 0 -1.027605 6.782469 10.475274 38 1 0 0.628745 5.771002 11.980542 39 1 0 3.191926 4.968378 8.625170 40 1 0 1.511633 5.964390 7.112847 41 1 0 1.953755 8.678769 2.398053 42 1 0 0.439338 10.848494 -0.969364 43 1 0 -1.581457 11.502743 0.394722 44 1 0 -0.929583 11.081272 4.840424 45 1 0 -0.240758 10.104617 6.146314 46 1 0 -0.485565 6.499228 3.616824 47 1 0 -2.258721 6.512918 3.627418 48 1 0 -1.376564 7.427084 2.397541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916644 0.000000 3 F 8.714879 5.416645 0.000000 4 O 4.648240 4.234179 4.799419 0.000000 5 N 5.481239 3.872858 5.596766 2.846862 0.000000 6 N 5.974992 5.176538 6.192540 3.085783 1.352477 7 N 7.664948 5.323155 5.657485 4.504059 2.188566 8 N 2.551392 5.245412 7.416442 2.765360 4.374344 9 N 9.342168 12.661993 13.165578 9.006970 10.139139 10 C 7.252754 5.839862 6.177074 4.068071 2.084471 11 C 6.630426 4.017290 5.257433 3.817581 1.343654 12 C 4.117599 2.996685 5.825615 2.421328 1.449038 13 C 4.045090 2.869841 4.882010 1.407088 2.499183 14 C 2.847034 2.994420 5.875216 2.438756 3.849175 15 C 3.697983 3.804518 5.595110 2.959766 5.056838 16 C 1.734687 4.217837 7.166022 2.939100 4.277218 17 C 1.718449 6.332001 9.531962 4.987410 5.952505 18 C 2.540097 6.337888 8.790238 4.084411 5.353964 19 C 8.187598 11.551867 12.269220 7.978403 9.147679 20 C 3.984895 7.619995 9.491383 4.757907 6.052861 21 C 4.699830 8.700064 10.841001 6.074032 7.037547 22 C 6.072428 9.922765 11.639087 6.958505 7.939464 23 C 6.758347 10.191165 11.225376 6.762271 7.981773 24 C 6.291584 9.292242 9.928756 5.611215 7.128559 25 C 4.977371 7.977309 8.990319 4.477345 6.114849 26 C 5.273250 2.370105 3.620680 2.360344 3.013545 27 C 6.427477 3.618570 2.346055 2.654106 3.657527 28 C 7.590116 4.070467 1.346180 4.036957 4.669358 29 C 7.835434 3.614045 2.349921 4.948092 5.140414 30 C 6.923279 2.343831 3.605759 4.796890 4.701947 31 C 5.609913 1.357044 4.059774 3.683190 3.673729 32 H 8.040501 6.914087 6.821134 4.791911 3.126523 33 H 6.811570 3.416766 5.066278 4.309512 2.133411 34 H 4.120398 4.772778 5.744833 0.977179 3.237001 35 H 2.847212 2.277795 6.220404 3.354962 4.117783 36 H 2.453750 7.245113 10.610541 6.050289 6.880761 37 H 4.423552 8.706006 11.364863 6.574034 7.288958 38 H 6.769145 10.780673 12.684767 7.977863 8.784678 39 H 7.115260 9.734639 9.771612 5.798474 7.453935 40 H 4.919225 7.364951 7.985761 3.632897 5.623178 41 H 6.569930 4.507314 2.584686 2.260661 3.777646 42 H 8.867052 4.503061 2.590632 5.991030 6.107770 43 H 7.359289 2.554551 4.506071 5.763338 5.428303 44 H 4.184154 2.295557 6.143222 3.359158 2.073841 45 H 3.537444 3.824165 6.767023 2.722676 2.043850 46 H 4.194091 4.642685 5.468929 2.622211 5.180121 47 H 3.434017 4.388678 6.570157 3.939309 5.960978 48 H 4.592953 3.472707 4.882127 3.366113 5.265091 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443903 6.430885 0.000000 9 N 9.147831 11.234643 7.628359 0.000000 10 C 1.317517 1.358391 5.736883 9.918359 0.000000 11 C 2.200682 1.319374 5.664858 11.310544 2.087644 12 C 2.439521 3.602999 3.364785 10.018089 3.476900 13 C 3.301696 4.418558 2.967527 10.000769 4.296852 14 C 4.615061 5.900370 2.476529 10.045625 5.733433 15 C 5.743264 6.937708 3.180540 10.374592 6.788118 16 C 4.727984 6.441556 1.300598 8.885653 5.997645 17 C 6.066150 8.066622 2.302804 7.749478 7.378362 18 C 5.261698 7.380601 1.381653 6.857169 6.564638 19 C 8.223202 10.367912 6.488265 1.157374 9.079097 20 C 5.635116 7.868883 2.467387 5.383665 6.855819 21 C 6.538576 8.783945 3.729576 4.825823 7.713964 22 C 7.252884 9.497976 4.874486 3.505069 8.320400 23 C 7.172295 9.381810 5.086603 2.591390 8.148515 24 C 6.356400 8.528190 4.254209 3.505783 7.336780 25 C 5.535340 7.732992 2.876026 4.827175 6.649523 26 C 4.024809 4.375981 4.427240 11.338637 4.659317 27 C 4.397774 4.489351 5.188991 11.516498 4.785053 28 C 5.478890 5.063050 6.534933 12.831994 5.629606 29 C 6.168873 5.515403 7.205527 13.915004 6.300020 30 C 5.909788 5.419523 6.682269 13.777847 6.204746 31 C 4.904895 4.867843 5.356781 12.554340 5.432156 32 H 2.098252 2.150947 6.358926 9.621336 1.081043 33 H 3.229600 2.145819 6.159289 12.256712 3.146701 34 H 3.247318 5.035000 1.921899 8.151841 4.388989 35 H 5.092101 6.132446 3.316683 10.937185 6.148042 36 H 6.940811 8.961151 3.345226 7.701387 8.237517 37 H 6.909053 9.105239 4.065554 5.629591 8.107759 38 H 8.080456 10.303858 5.830707 3.487066 9.115108 39 H 6.612230 8.674852 4.894366 3.488421 7.473513 40 H 5.129861 7.225083 2.532069 5.640188 6.222757 41 H 4.192864 4.561588 4.940477 10.718500 4.593343 42 H 7.114350 6.239453 8.278168 14.917360 7.123218 43 H 6.703124 6.085373 7.437891 14.684251 6.970032 44 H 3.265679 3.955740 4.074313 10.945515 4.121033 45 H 2.526183 4.182540 2.756125 9.189981 3.750486 46 H 5.640558 6.967666 3.005538 9.657126 6.670397 47 H 6.641357 7.925720 3.474109 10.553482 7.747633 48 H 6.090944 6.952275 4.187115 11.338801 6.994955 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390292 1.551726 0.000000 14 C 4.799088 2.544542 1.563243 0.000000 15 C 5.897322 3.918857 2.562479 1.535147 0.000000 16 C 5.462274 2.976774 2.526434 1.506922 2.481678 17 C 7.238769 4.808978 4.825382 3.916771 4.665159 18 C 6.685566 4.390981 4.275303 3.672909 4.350999 19 C 10.357066 8.948279 8.923178 8.919981 9.277764 20 C 7.390476 5.362317 5.285306 4.937230 5.489299 21 C 8.367606 6.395680 6.522429 6.143097 6.775284 22 C 9.239862 7.469667 7.586633 7.340314 7.892757 23 C 9.240877 7.658418 7.620775 7.538750 7.942735 24 C 8.365810 6.821871 6.596701 6.599947 6.885909 25 C 7.398173 5.630757 5.345495 5.240326 5.575097 26 C 3.312816 2.515546 1.525463 2.537309 2.998134 27 C 3.737124 3.583754 2.536302 3.621046 3.662786 28 C 4.395154 4.718869 3.806040 4.763717 4.652223 29 C 4.696273 5.076327 4.348339 5.118549 5.092293 30 C 4.360227 4.386162 3.844249 4.417106 4.634713 31 C 3.670203 3.103738 2.557290 3.122663 3.615300 32 H 3.131313 4.463669 5.221993 6.637335 7.638434 33 H 1.080377 2.860917 3.596853 4.875088 5.921860 34 H 4.398305 2.663181 1.930607 2.483074 3.078347 35 H 4.910987 2.738473 2.163868 1.091746 2.153380 36 H 8.161755 5.770104 5.884902 4.952564 5.661701 37 H 8.608459 6.547847 6.811036 6.305425 7.047629 38 H 10.071940 8.327722 8.545708 8.269217 8.869907 39 H 8.615475 7.278385 6.938654 7.076325 7.228977 40 H 6.857528 5.149434 4.634137 4.619132 4.804561 41 H 4.031769 3.830094 2.733263 3.865113 3.816634 42 H 5.526334 6.123265 5.431143 6.168454 6.055165 43 H 5.001469 5.062508 4.689723 5.088633 5.345526 44 H 2.721182 1.089683 2.184848 2.813634 4.225602 45 H 3.297899 1.089290 2.176762 2.737403 4.183094 46 H 6.078128 4.222274 2.783736 2.169244 1.091266 47 H 6.848149 4.710944 3.512019 2.171325 1.091860 48 H 5.883804 4.244581 2.834237 2.176325 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431539 0.000000 18 C 2.228447 1.363598 0.000000 19 C 7.737692 6.605574 5.699799 0.000000 20 C 3.598302 2.533181 1.473584 4.226291 0.000000 21 C 4.717634 3.027199 2.500960 3.716561 1.399086 22 C 5.973100 4.402263 3.771760 2.452008 2.418986 23 C 6.320177 5.196434 4.265792 1.434015 2.792276 24 C 5.542286 4.933603 3.763178 2.452215 2.418907 25 C 4.160890 3.753904 2.487134 3.717498 1.398299 26 C 3.869692 6.254465 5.762252 10.289564 6.767929 27 C 4.877448 7.243597 6.562390 10.531970 7.378783 28 C 6.126996 8.530910 7.911046 11.867729 8.756122 29 C 6.576006 8.989263 8.554288 12.911499 9.549889 30 C 5.870038 8.218743 7.962994 12.723887 9.093441 31 C 4.531292 6.861264 6.611908 11.480067 7.764792 32 H 6.783687 7.981206 7.079301 8.876326 7.159786 33 H 5.740062 7.647900 7.230397 11.273150 8.084928 34 H 2.442180 4.191628 3.177035 7.095487 3.782114 35 H 2.120323 4.266939 4.331945 9.798171 5.703138 36 H 3.489558 1.079285 2.205082 6.597062 2.932726 37 H 4.820344 2.742073 2.723904 4.581660 2.158266 38 H 6.858930 5.066280 4.644224 2.672823 3.401478 39 H 6.184358 5.870696 4.631903 2.673272 3.401474 40 H 3.784247 4.022113 2.686750 4.590303 2.148010 41 H 4.899972 7.146120 6.291428 9.776883 6.921497 42 H 7.639189 10.054548 9.629837 13.929530 10.619717 43 H 6.510712 8.774847 8.659400 13.612250 9.864806 44 H 3.388117 5.161056 5.010915 9.859711 6.123447 45 H 2.569062 3.955525 3.546945 8.106644 4.479231 46 H 2.769360 4.791861 4.198397 8.597253 5.102243 47 H 2.685194 4.464882 4.392055 9.447321 5.587795 48 H 3.436919 5.698837 5.407252 10.257721 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.405710 1.398219 0.000000 24 C 2.784181 2.421835 1.397399 0.000000 25 C 2.410131 2.784461 2.405925 1.384478 0.000000 26 C 8.032415 9.071570 9.026783 7.926126 6.719314 27 C 8.703324 9.610432 9.367395 8.153330 7.070781 28 C 10.083429 10.991882 10.726397 9.491409 8.431879 29 C 10.839680 11.847088 11.707868 10.528280 9.388226 30 C 10.316900 11.423186 11.445991 10.361337 9.133640 31 C 8.963303 10.092333 10.174558 9.141120 7.882808 32 H 7.927722 8.366115 8.089371 7.331529 6.835896 33 H 9.088204 10.046078 10.106030 9.215104 8.166718 34 H 5.106407 5.996906 5.840258 4.727601 3.540165 35 H 6.797118 8.065546 8.393981 7.543046 6.170790 36 H 2.929189 4.246256 5.260324 5.271193 4.275171 37 H 1.083886 2.131789 3.383468 3.867860 3.396912 38 H 2.144923 1.083644 2.155025 3.403361 3.868082 39 H 3.867940 3.403516 2.154223 1.083766 2.145912 40 H 3.390765 3.867264 3.388250 2.140641 1.082823 41 H 8.264954 9.057817 8.683166 7.416200 6.434548 42 H 11.916414 12.913095 12.745513 11.545510 10.426893 43 H 11.040937 12.199307 12.305709 11.267754 10.007571 44 H 7.077515 8.229780 8.540711 7.772459 6.543856 45 H 5.410142 6.503524 6.798527 6.086606 4.905039 46 H 6.455367 7.444955 7.325214 6.172088 4.940507 47 H 6.782267 7.940987 8.096668 7.135004 5.821068 48 H 7.837341 8.942357 8.944881 7.837888 6.554779 26 27 28 29 30 26 C 0.000000 27 C 1.392543 0.000000 28 C 2.402427 1.383649 0.000000 29 C 2.822957 2.427149 1.382926 0.000000 30 C 2.441765 2.784359 2.377455 1.389073 0.000000 31 C 1.392715 2.374723 2.713627 2.389417 1.382154 32 H 5.628158 5.615786 6.433710 7.193966 7.204580 33 H 3.163584 3.684495 4.089137 4.080300 3.605659 34 H 3.200499 3.617212 4.999592 5.880559 5.636223 35 H 2.762428 4.037161 4.988912 5.045922 4.093912 36 H 7.308970 8.319226 9.601299 10.029605 9.215240 37 H 8.331969 9.143325 10.509161 11.151470 10.504544 38 H 10.046895 10.631491 12.014679 12.839844 12.369461 39 H 8.150191 8.193479 9.479084 10.608555 10.582971 40 H 5.905601 6.140455 7.479532 8.485597 8.323453 41 H 2.145711 1.081265 2.143915 3.400178 3.865497 42 H 3.905807 3.401478 2.143997 1.083107 2.163129 43 H 3.407256 3.867078 3.375520 2.163476 1.083328 44 H 2.739235 3.987086 4.919325 4.974343 4.039212 45 H 3.460954 4.488629 5.708051 6.128961 5.423097 46 H 3.319674 3.649176 4.728206 5.434055 5.217872 47 H 4.008041 4.724410 5.634204 5.957546 5.405644 48 H 2.672074 3.194743 3.927622 4.237077 3.851098 31 32 33 34 35 31 C 0.000000 32 H 6.469314 0.000000 33 H 3.109172 4.161248 0.000000 34 H 4.434733 5.019569 4.977607 0.000000 35 H 2.827614 7.126657 4.781727 3.484902 0.000000 36 H 7.860451 8.791762 8.575315 5.232209 5.211299 37 H 9.129083 8.388833 9.262209 5.634239 6.806518 38 H 11.023204 9.118743 10.880992 7.019131 8.931727 39 H 9.438509 7.378220 9.491201 5.013374 8.081841 40 H 7.131148 6.475524 7.588386 2.757638 5.632758 41 H 3.363396 5.280673 4.246683 3.182440 4.521080 42 H 3.383814 7.972703 4.844658 6.933307 6.052135 43 H 2.132467 7.990541 4.104368 6.554244 4.562391 44 H 2.799265 5.158595 2.679481 3.644383 2.562162 45 H 4.098626 4.601361 3.784794 2.558914 3.028507 46 H 4.242502 7.413601 6.257000 2.654862 3.060091 47 H 4.429275 8.595220 6.840418 3.883483 2.514430 48 H 3.070060 7.888246 5.749662 3.755737 2.473976 36 37 38 39 40 36 H 0.000000 37 H 2.316919 0.000000 38 H 4.708630 2.456093 0.000000 39 H 6.282638 4.951591 4.297979 0.000000 40 H 4.744302 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816233 10.101231 7.353710 5.458260 42 H 11.090884 12.233732 13.911034 11.584799 9.504021 43 H 9.722450 11.144742 13.113698 11.542243 9.239792 44 H 6.056713 7.088078 9.033750 8.287256 6.107857 45 H 4.863990 5.513229 7.319459 6.656500 4.598537 46 H 5.799463 6.885665 8.468990 6.399295 4.061653 47 H 5.351895 6.962862 8.869193 7.554646 5.163783 48 H 6.692019 8.110924 9.929642 8.105535 5.719726 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948322 2.524359 0.000000 44 H 4.477816 5.973421 4.512963 0.000000 45 H 4.571476 7.186706 6.069023 1.770221 0.000000 46 H 3.490857 6.387853 6.051287 4.763347 4.411018 47 H 4.893588 6.870745 5.983926 4.909975 4.828801 48 H 3.557772 5.132211 4.545796 4.418208 4.744738 46 47 48 46 H 0.000000 47 H 1.773240 0.000000 48 H 1.772412 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299627 0.0724504 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4609579914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000007 -0.000035 0.000037 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2447 2180. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 0.000000396 0.000000080 2 9 -0.000000676 0.000001351 0.000000932 3 9 -0.000001567 0.000000808 0.000000967 4 8 -0.000000926 0.000001606 -0.000001370 5 7 0.000001421 -0.000002411 0.000002950 6 7 0.000000975 -0.000004781 -0.000004497 7 7 0.000002725 -0.000004409 -0.000002681 8 7 0.000001311 -0.000000855 0.000000557 9 7 0.000000318 -0.000002676 -0.000000126 10 6 -0.000001620 0.000005862 0.000004583 11 6 0.000000695 0.000002906 0.000000826 12 6 0.000000541 0.000004220 0.000001338 13 6 0.000001615 -0.000003021 0.000001107 14 6 -0.000000326 0.000001432 -0.000000774 15 6 -0.000000774 -0.000000192 -0.000000789 16 6 -0.000002462 0.000001013 0.000000058 17 6 0.000000825 -0.000000381 0.000000751 18 6 -0.000001018 0.000000388 -0.000000157 19 6 -0.000001649 -0.000000648 -0.000002364 20 6 -0.000000298 -0.000000572 -0.000000903 21 6 -0.000000059 -0.000000617 0.000000579 22 6 -0.000001212 -0.000000743 0.000000125 23 6 0.000000620 -0.000001892 -0.000000783 24 6 0.000000125 -0.000001453 -0.000000700 25 6 -0.000000962 -0.000000478 -0.000000659 26 6 0.000000920 0.000000708 -0.000000112 27 6 -0.000001425 0.000000645 0.000000966 28 6 0.000001945 0.000000352 -0.000002637 29 6 -0.000000383 0.000000657 0.000001686 30 6 -0.000000649 0.000001326 0.000000847 31 6 0.000001177 0.000000672 -0.000001190 32 1 0.000000769 -0.000001642 0.000000304 33 1 0.000000819 -0.000000205 0.000000729 34 1 -0.000000348 0.000000013 0.000000133 35 1 0.000000446 0.000000488 0.000000518 36 1 -0.000000315 0.000000192 -0.000000091 37 1 0.000000122 -0.000000528 -0.000000374 38 1 -0.000000081 -0.000001221 -0.000000663 39 1 -0.000000692 -0.000001202 -0.000000932 40 1 -0.000000431 -0.000000659 -0.000000531 41 1 -0.000000101 -0.000000127 0.000000241 42 1 0.000000227 0.000001097 0.000000152 43 1 0.000000485 0.000001354 0.000000690 44 1 0.000000833 -0.000000014 0.000001338 45 1 0.000000360 -0.000000135 -0.000000044 46 1 -0.000000616 0.000000730 -0.000000109 47 1 -0.000000525 0.000001357 -0.000000049 48 1 -0.000000637 0.000001288 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003472 RMS 0.000000585 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= -1.60D-10 DEPred=-5.15D-10 R= 3.11D-01 Trust test= 3.11D-01 RLast= 3.47D-04 DXMaxT set to 9.95D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00281 0.00323 0.00356 0.00813 Eigenvalues --- 0.00964 0.01117 0.01303 0.01569 0.01641 Eigenvalues --- 0.01813 0.01883 0.02047 0.02116 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02236 0.02239 0.02243 0.02253 0.02264 Eigenvalues --- 0.02274 0.02297 0.02299 0.02319 0.02347 Eigenvalues --- 0.02426 0.02507 0.02533 0.03158 0.04375 Eigenvalues --- 0.04611 0.04890 0.05086 0.05400 0.05530 Eigenvalues --- 0.05608 0.05940 0.05965 0.06729 0.06892 Eigenvalues --- 0.07235 0.08423 0.08567 0.09557 0.12666 Eigenvalues --- 0.15220 0.15688 0.15949 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16024 Eigenvalues --- 0.16036 0.16100 0.16191 0.16910 0.17300 Eigenvalues --- 0.18710 0.19337 0.20575 0.22023 0.22302 Eigenvalues --- 0.22325 0.23001 0.23287 0.23422 0.23677 Eigenvalues --- 0.23932 0.24169 0.24614 0.24888 0.24992 Eigenvalues --- 0.25000 0.25127 0.25497 0.25841 0.25849 Eigenvalues --- 0.27645 0.29034 0.29521 0.30116 0.30303 Eigenvalues --- 0.30887 0.32859 0.33971 0.34555 0.34681 Eigenvalues --- 0.34704 0.34908 0.35028 0.35065 0.35466 Eigenvalues --- 0.35534 0.35560 0.35573 0.35592 0.35633 Eigenvalues --- 0.35754 0.35915 0.36046 0.36157 0.36329 Eigenvalues --- 0.38266 0.40203 0.40541 0.42266 0.42807 Eigenvalues --- 0.43336 0.43771 0.46049 0.46263 0.46938 Eigenvalues --- 0.47025 0.47172 0.47247 0.47377 0.48064 Eigenvalues --- 0.48426 0.48600 0.49513 0.51582 0.52525 Eigenvalues --- 0.52651 0.53619 0.54013 0.56098 0.60488 Eigenvalues --- 0.65452 0.66582 1.30879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.21997128D-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: 0.93598 0.06402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56444 0.00000 -0.00000 0.00000 0.00000 2.56444 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65901 -0.00000 -0.00000 -0.00000 -0.00000 2.65901 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73829 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56699 -0.00000 0.00000 -0.00000 -0.00000 2.56699 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45777 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93234 0.00000 -0.00000 0.00000 0.00000 2.93234 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 -0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70990 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86312 -0.00000 0.00000 -0.00000 -0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 -0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 -0.00000 0.00000 0.00000 2.15209 A12 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A13 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 -0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86974 -0.00000 -0.00000 0.00000 0.00000 1.86974 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A27 1.94757 -0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 -0.00000 0.00001 0.00001 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.367900D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977871 7.926489 6.673233 2 9 0 -1.990509 10.818667 2.821754 3 9 0 2.366506 9.377850 -0.055832 4 8 0 1.084628 8.418803 4.468707 5 7 0 1.125997 11.196796 5.089684 6 7 0 2.141826 10.917950 5.937933 7 7 0 2.704259 12.620400 4.567897 8 7 0 -0.492100 7.381567 6.489920 9 7 0 3.768859 4.254708 11.990723 10 6 0 3.060083 11.794879 5.586292 11 6 0 1.482596 12.211065 4.283765 12 6 0 -0.101964 10.427930 5.115414 13 6 0 -0.055164 9.191397 4.179115 14 6 0 -1.350957 8.338838 4.373507 15 6 0 -1.368132 7.117327 3.443833 16 6 0 -1.477969 7.879396 5.803053 17 6 0 -2.193701 7.229035 8.034006 18 6 0 -0.874366 7.013057 7.765475 19 6 0 2.985215 4.722686 11.279095 20 6 0 0.121156 6.430269 8.682394 21 6 0 -0.114470 6.371685 10.060252 22 6 0 0.818124 5.810337 10.914302 23 6 0 2.013875 5.302201 10.397586 24 6 0 2.264533 5.362452 9.024172 25 6 0 1.322714 5.922976 8.178259 26 6 0 0.069159 9.649633 2.729423 27 6 0 1.178343 9.295797 1.965432 28 6 0 1.282416 9.735491 0.657638 29 6 0 0.319160 10.525739 0.057529 30 6 0 -0.792653 10.886013 0.808262 31 6 0 -0.894025 10.445744 2.114491 32 1 0 4.017882 11.846097 6.084942 33 1 0 0.829183 12.615827 3.524533 34 1 0 0.914573 7.975125 5.322586 35 1 0 -2.207728 8.973989 4.140197 36 1 0 -2.743949 7.003349 8.934645 37 1 0 -1.027613 6.782462 10.475270 38 1 0 0.628740 5.771007 11.980544 39 1 0 3.191936 4.968401 8.625178 40 1 0 1.511638 5.964396 7.112850 41 1 0 1.953749 8.678768 2.398048 42 1 0 0.439325 10.848496 -0.969364 43 1 0 -1.581467 11.502747 0.394729 44 1 0 -0.929569 11.081278 4.840434 45 1 0 -0.240747 10.104614 6.146316 46 1 0 -0.485572 6.499240 3.616804 47 1 0 -2.258729 6.512930 3.627407 48 1 0 -1.376578 7.427106 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916652 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648248 4.234179 4.799420 0.000000 5 N 5.481266 3.872867 5.596764 2.846853 0.000000 6 N 5.975016 5.176546 6.192545 3.085779 1.352476 7 N 7.664975 5.323167 5.657480 4.504050 2.188566 8 N 2.551392 5.245410 7.416445 2.765363 4.374342 9 N 9.342165 12.661985 13.165587 9.006971 10.139115 10 C 7.252778 5.839876 6.177107 4.068085 2.084470 11 C 6.630454 4.017301 5.257425 3.817570 1.343655 12 C 4.117626 2.996690 5.825616 2.421327 1.449037 13 C 4.045100 2.869842 4.882011 1.407086 2.499181 14 C 2.847037 2.994414 5.875213 2.438756 3.849173 15 C 3.697976 3.804504 5.595100 2.959770 5.056835 16 C 1.734687 4.217837 7.166023 2.939106 4.277228 17 C 1.718449 6.332006 9.531966 4.987419 5.952525 18 C 2.540095 6.337887 8.790242 4.084417 5.353969 19 C 8.187595 11.551858 12.269227 7.978402 9.147655 20 C 3.984893 7.619991 9.491388 4.757910 6.052856 21 C 4.699828 8.700058 10.841007 6.074035 7.037542 22 C 6.072425 9.922758 11.639093 6.958507 7.939453 23 C 6.758345 10.191158 11.225382 6.762271 7.981754 24 C 6.291582 9.292237 9.928762 5.611214 7.128537 25 C 4.977369 7.977304 8.990324 4.477345 6.114833 26 C 5.273258 2.370105 3.620680 2.360345 3.013545 27 C 6.427481 3.618570 2.346055 2.654107 3.657525 28 C 7.590120 4.070468 1.346179 4.036959 4.669359 29 C 7.835436 3.614045 2.349921 4.948092 5.140417 30 C 6.923283 2.343832 3.605759 4.796891 4.701954 31 C 5.609919 1.357045 4.059774 3.683190 3.673736 32 H 8.040522 6.914100 6.821173 4.791926 3.126521 33 H 6.811598 3.416774 5.066249 4.309493 2.133411 34 H 4.120405 4.772776 5.744835 0.977179 3.236991 35 H 2.847218 2.277786 6.220401 3.354961 4.117781 36 H 2.453750 7.245119 10.610546 6.050298 6.880785 37 H 4.423549 8.705999 11.364867 6.574038 7.288959 38 H 6.769142 10.780666 12.684774 7.977866 8.784668 39 H 7.115258 9.734633 9.771618 5.798471 7.453907 40 H 4.919224 7.364949 7.985767 3.632897 5.623160 41 H 6.569933 4.507313 2.584688 2.260660 3.777637 42 H 8.867054 4.503062 2.590631 5.991030 6.107773 43 H 7.359292 2.554552 4.506072 5.763338 5.428312 44 H 4.184184 2.295567 6.143224 3.359158 2.073842 45 H 3.537474 3.824167 6.767023 2.722674 2.043850 46 H 4.194086 4.642670 5.468912 2.622210 5.180112 47 H 3.434001 4.388665 6.570146 3.939310 5.960975 48 H 4.592945 3.472687 4.882118 3.366119 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443902 6.430883 0.000000 9 N 9.147804 11.234613 7.628359 0.000000 10 C 1.317517 1.358390 5.736887 9.918331 0.000000 11 C 2.200682 1.319373 5.664856 11.310519 2.087643 12 C 2.439519 3.602997 3.364788 10.018075 3.476899 13 C 3.301696 4.418555 2.967527 10.000764 4.296863 14 C 4.615061 5.900368 2.476531 10.045627 5.733441 15 C 5.743264 6.937702 3.180550 10.374613 6.788131 16 C 4.727994 6.441565 1.300599 8.885653 5.997659 17 C 6.066170 8.066643 2.302805 7.749475 7.378380 18 C 5.261703 7.380607 1.381654 6.857168 6.564645 19 C 8.223175 10.367883 6.488264 1.157375 9.079071 20 C 5.635110 7.868878 2.467386 5.383664 6.855815 21 C 6.538571 8.783941 3.729576 4.825822 7.713957 22 C 7.252872 9.497964 4.874486 3.505068 8.320386 23 C 7.172274 9.381787 5.086603 2.591389 8.148495 24 C 6.356375 8.528163 4.254209 3.505783 7.336760 25 C 5.535321 7.732973 2.876027 4.827176 6.649511 26 C 4.024812 4.375980 4.427242 11.338636 4.659336 27 C 4.397777 4.489346 5.188993 11.516502 4.785079 28 C 5.478897 5.063049 6.534936 12.832000 5.629637 29 C 6.168881 5.515408 7.205527 13.915006 6.300048 30 C 5.909798 5.419533 6.682268 13.777846 6.204771 31 C 4.904903 4.867851 5.356781 12.554337 5.432176 32 H 2.098251 2.150948 6.358929 9.621302 1.081043 33 H 3.229600 2.145819 6.159284 12.256687 3.146700 34 H 3.247310 5.034989 1.921903 8.151841 4.388996 35 H 5.092098 6.132443 3.316683 10.937183 6.148045 36 H 6.940835 8.961178 3.345228 7.701384 8.237537 37 H 6.909055 9.105242 4.065552 5.629590 8.107755 38 H 8.080445 10.303848 5.830706 3.487064 9.115093 39 H 6.612197 8.674817 4.894366 3.488423 7.473488 40 H 5.129841 7.225062 2.532071 5.640189 6.222748 41 H 4.192862 4.561576 4.940479 10.718505 4.593367 42 H 7.114358 6.239458 8.278168 14.917363 7.123247 43 H 6.703134 6.085386 7.437889 14.684248 6.970054 44 H 3.265677 3.955739 4.074315 10.945498 4.121026 45 H 2.526182 4.182540 2.756125 9.189964 3.750481 46 H 5.640555 6.967654 3.005552 9.657155 6.670409 47 H 6.641356 7.925714 3.474117 10.553503 7.747643 48 H 6.090943 6.952266 4.187125 11.338824 6.994969 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390288 1.551728 0.000000 14 C 4.799086 2.544546 1.563242 0.000000 15 C 5.897314 3.918859 2.562478 1.535148 0.000000 16 C 5.462284 2.976787 2.526440 1.506924 2.481679 17 C 7.238791 4.808998 4.825390 3.916775 4.665161 18 C 6.685571 4.390989 4.275306 3.672912 4.351007 19 C 10.357042 8.948265 8.923172 8.919982 9.277783 20 C 7.390472 5.362315 5.285305 4.937232 5.489312 21 C 8.367603 6.395678 6.522428 6.143098 6.775297 22 C 9.239853 7.469661 7.586630 7.340315 7.892771 23 C 9.240858 7.658407 7.620771 7.538752 7.942753 24 C 8.365787 6.821860 6.596696 6.599950 6.885930 25 C 7.398157 5.630750 5.345492 5.240329 5.575116 26 C 3.312812 2.515548 1.525464 2.537307 2.998126 27 C 3.737115 3.583755 2.536303 3.621044 3.662778 28 C 4.395150 4.718872 3.806042 4.763715 4.652212 29 C 4.696273 5.076329 4.348339 5.118544 5.092277 30 C 4.360234 4.386166 3.844250 4.417101 4.634696 31 C 3.670209 3.103742 2.557292 3.122658 3.615286 32 H 3.131313 4.463667 5.222004 6.637343 7.638448 33 H 1.080377 2.860914 3.596841 4.875080 5.921842 34 H 4.398294 2.663178 1.930605 2.483076 3.078355 35 H 4.910984 2.738473 2.163866 1.091745 2.153379 36 H 8.161781 5.770126 5.884911 4.952568 5.661702 37 H 8.608462 6.547848 6.811035 6.305423 7.047637 38 H 10.071932 8.327716 8.545705 8.269217 8.869921 39 H 8.615445 7.278370 6.938648 7.076329 7.228999 40 H 6.857510 5.149427 4.634135 4.619137 4.804582 41 H 4.031754 3.830092 2.733262 3.865111 3.816630 42 H 5.526335 6.123267 5.431144 6.168449 6.055149 43 H 5.001480 5.062512 4.689724 5.088628 5.345509 44 H 2.721183 1.089682 2.184852 2.813639 4.225605 45 H 3.297900 1.089290 2.176761 2.737405 4.183097 46 H 6.078114 4.222273 2.783730 2.169243 1.091266 47 H 6.848143 4.710946 3.512017 2.171325 1.091859 48 H 5.883792 4.244580 2.834236 2.176325 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605570 5.699798 0.000000 20 C 3.598302 2.533179 1.473583 4.226290 0.000000 21 C 4.717634 3.027198 2.500960 3.716560 1.399086 22 C 5.973100 4.402261 3.771760 2.452008 2.418986 23 C 6.320177 5.196431 4.265791 1.434014 2.792276 24 C 5.542287 4.933601 3.763178 2.452215 2.418907 25 C 4.160891 3.753901 2.487133 3.717497 1.398299 26 C 3.869695 6.254472 5.762256 10.289561 6.767930 27 C 4.877450 7.243602 6.562394 10.531972 7.378786 28 C 6.126999 8.530915 7.911050 11.867733 8.756126 29 C 6.576006 8.989266 8.554290 12.911499 9.549889 30 C 5.870037 8.218747 7.962994 12.723884 9.093441 31 C 4.531294 6.861270 6.611909 11.480063 7.764792 32 H 6.783699 7.981221 7.079306 8.876295 7.159779 33 H 5.740068 7.647921 7.230401 11.273126 8.084922 34 H 2.442185 4.191636 3.177041 7.095486 3.782117 35 H 2.120324 4.266944 4.331946 9.798169 5.703137 36 H 3.489560 1.079285 2.205083 6.597059 2.932725 37 H 4.820342 2.742072 2.723902 4.581659 2.158266 38 H 6.858930 5.066278 4.644224 2.672823 3.401478 39 H 6.184359 5.870693 4.631903 2.673273 3.401474 40 H 3.784250 4.022111 2.686751 4.590302 2.148011 41 H 4.899974 7.146124 6.291431 9.776886 6.921500 42 H 7.639188 10.054551 9.629839 13.929532 10.619718 43 H 6.510711 8.774850 8.659400 13.612246 9.864804 44 H 3.388130 5.161076 5.010922 9.859695 6.123445 45 H 2.569075 3.955548 3.546953 8.106627 4.479228 46 H 2.769362 4.791866 4.198410 8.597280 5.102263 47 H 2.685190 4.464879 4.392060 9.447341 5.587806 48 H 3.436919 5.698838 5.407260 10.257742 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421836 1.397399 0.000000 25 C 2.410131 2.784462 2.405925 1.384478 0.000000 26 C 8.032416 9.071570 9.026782 7.926125 6.719315 27 C 8.703327 9.610435 9.367397 8.153332 7.070784 28 C 10.083434 10.991887 10.726401 9.491414 8.431883 29 C 10.839680 11.847089 11.707868 10.528281 9.388227 30 C 10.316899 11.423184 11.445990 10.361337 9.133640 31 C 8.963302 10.092330 10.174555 9.141118 7.882807 32 H 7.927711 8.366097 8.089346 7.331505 6.835882 33 H 9.088201 10.046069 10.106011 9.215081 8.166701 34 H 5.106410 5.996908 5.840258 4.727600 3.540165 35 H 6.797115 8.065543 8.393979 7.543046 6.170791 36 H 2.929190 4.246256 5.260322 5.271191 4.275169 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867940 3.403517 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388250 2.140641 1.082823 41 H 8.264958 9.057822 8.683169 7.416203 6.434551 42 H 11.916415 12.913096 12.745514 11.545512 10.426895 43 H 11.040933 12.199303 12.305706 11.267752 10.007570 44 H 7.077510 8.229771 8.540698 7.772447 6.543848 45 H 5.410138 6.503516 6.798513 6.086591 4.905028 46 H 6.455386 7.444978 7.325240 6.172115 4.940532 47 H 6.782277 7.941001 8.096686 7.135024 5.821085 48 H 7.837353 8.942372 8.944900 7.837911 6.554799 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402428 1.383650 0.000000 29 C 2.822956 2.427148 1.382926 0.000000 30 C 2.441765 2.784359 2.377456 1.389073 0.000000 31 C 1.392716 2.374722 2.713628 2.389416 1.382153 32 H 5.628178 5.615815 6.433745 7.193998 7.204607 33 H 3.163566 3.684469 4.089113 4.080283 3.605653 34 H 3.200499 3.617213 4.999594 5.880559 5.636223 35 H 2.762425 4.037158 4.988909 5.045916 4.093906 36 H 7.308978 8.319232 9.601305 10.029609 9.215244 37 H 8.331969 9.143327 10.509163 11.151468 10.504541 38 H 10.046895 10.631494 12.014684 12.839844 12.369459 39 H 8.150190 8.193481 9.479088 10.608556 10.582970 40 H 5.905603 6.140458 7.479536 8.485600 8.323454 41 H 2.145710 1.081265 2.143917 3.400178 3.865498 42 H 3.905806 3.401478 2.143996 1.083107 2.163130 43 H 3.407256 3.867078 3.375521 2.163476 1.083327 44 H 2.739239 3.987088 4.919329 4.974347 4.039218 45 H 3.460955 4.488630 5.708053 6.128962 5.423099 46 H 3.319660 3.649160 4.728188 5.434034 5.217852 47 H 4.008034 4.724402 5.634193 5.957531 5.405628 48 H 2.672064 3.194736 3.927610 4.237059 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469336 0.000000 33 H 3.109167 4.161248 0.000000 34 H 4.434733 5.019576 4.977590 0.000000 35 H 2.827607 7.126659 4.781721 3.484902 0.000000 36 H 7.860458 8.791779 8.575341 5.232217 5.211303 37 H 9.129080 8.388826 9.262212 5.634242 6.806512 38 H 11.023201 9.118724 10.880985 7.019134 8.931723 39 H 9.438506 7.378190 9.491170 5.013371 8.081842 40 H 7.131149 6.475513 7.588366 2.757637 5.632762 41 H 3.363395 5.280702 4.246652 3.182440 4.521077 42 H 3.383813 7.972736 4.844643 6.933308 6.052130 43 H 2.132467 7.990565 4.104370 6.554243 4.562384 44 H 2.799273 5.158588 2.679485 3.644382 2.562165 45 H 4.098628 4.601354 3.784797 2.558910 3.028505 46 H 4.242484 7.413615 6.256974 2.654870 3.060090 47 H 4.429261 8.595231 6.840404 3.883489 2.514431 48 H 3.070040 7.888262 5.749638 3.755746 2.473972 36 37 38 39 40 36 H 0.000000 37 H 2.316921 0.000000 38 H 4.708630 2.456093 0.000000 39 H 6.282636 4.951591 4.297980 0.000000 40 H 4.744300 4.292191 4.950894 2.470333 0.000000 41 H 8.222074 8.816236 10.101235 7.353712 5.458263 42 H 11.090887 12.233731 13.911034 11.584801 9.504024 43 H 9.722454 11.144736 13.113693 11.542242 9.239793 44 H 6.056735 7.088075 9.033741 8.287241 6.107851 45 H 4.864015 5.513229 7.319451 6.656482 4.598527 46 H 5.799468 6.885679 8.469012 6.399324 4.061680 47 H 5.351889 6.962867 8.869206 7.554669 5.163803 48 H 6.692018 8.110930 9.929656 8.105561 5.719749 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524360 0.000000 44 H 4.477815 5.973425 4.512970 0.000000 45 H 4.571473 7.186707 6.069025 1.770220 0.000000 46 H 3.490845 6.387832 6.051267 4.763347 4.411020 47 H 4.893582 6.870730 5.983909 4.909979 4.828804 48 H 3.557771 5.132192 4.545773 4.418207 4.744738 46 47 48 46 H 0.000000 47 H 1.773241 0.000000 48 H 1.772413 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299624 0.0724505 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4604539179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000013 -0.000008 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000683 -0.000000142 2 9 -0.000000264 0.000001283 0.000000616 3 9 -0.000000977 0.000000611 0.000000493 4 8 -0.000000654 0.000000878 -0.000000903 5 7 0.000001596 -0.000001767 0.000000946 6 7 -0.000000398 -0.000000247 -0.000000262 7 7 0.000000740 -0.000000357 0.000001167 8 7 0.000000632 -0.000000368 0.000000267 9 7 -0.000000090 -0.000002341 -0.000000642 10 6 0.000001448 -0.000000388 -0.000000161 11 6 0.000001184 0.000000855 -0.000000038 12 6 0.000000244 0.000001788 0.000000883 13 6 0.000000642 -0.000001234 0.000000401 14 6 -0.000000672 0.000000483 -0.000000278 15 6 -0.000000455 0.000000166 -0.000000502 16 6 -0.000001066 0.000001353 0.000000162 17 6 0.000000386 0.000000033 0.000000149 18 6 -0.000000370 0.000000085 -0.000000364 19 6 -0.000001037 -0.000001212 -0.000001572 20 6 -0.000000105 -0.000000601 -0.000000591 21 6 -0.000000005 -0.000000670 0.000000169 22 6 -0.000000553 -0.000000946 -0.000000246 23 6 0.000000002 -0.000001502 -0.000000885 24 6 -0.000000046 -0.000001393 -0.000000513 25 6 -0.000000799 -0.000000629 -0.000000548 26 6 0.000000460 0.000000461 0.000000225 27 6 -0.000000960 0.000000679 0.000000666 28 6 0.000001078 0.000000475 -0.000001109 29 6 -0.000000240 0.000000721 0.000001016 30 6 -0.000000326 0.000001300 0.000000645 31 6 0.000000935 0.000000796 -0.000000087 32 1 0.000000841 -0.000001272 0.000000281 33 1 0.000000744 -0.000000116 0.000000706 34 1 -0.000000179 -0.000000106 0.000000124 35 1 0.000000161 0.000000569 0.000000629 36 1 -0.000000206 0.000000185 -0.000000079 37 1 0.000000023 -0.000000514 -0.000000282 38 1 -0.000000084 -0.000001235 -0.000000614 39 1 -0.000000695 -0.000001244 -0.000000914 40 1 -0.000000491 -0.000000605 -0.000000555 41 1 -0.000000097 -0.000000080 -0.000000002 42 1 0.000000073 0.000001107 0.000000258 43 1 0.000000424 0.000001371 0.000000614 44 1 0.000000811 0.000000222 0.000000910 45 1 0.000000447 -0.000000046 0.000000185 46 1 -0.000000788 0.000000573 -0.000000265 47 1 -0.000000674 0.000001108 -0.000000114 48 1 -0.000000651 0.000001088 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001105 RMS 0.000000237 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= -3.89D-10 DEPred=-3.37D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.07D-04 DXMaxT set to 9.95D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00291 0.00355 0.00382 0.00816 Eigenvalues --- 0.00963 0.01113 0.01314 0.01490 0.01638 Eigenvalues --- 0.01813 0.01886 0.02048 0.02116 0.02125 Eigenvalues --- 0.02175 0.02184 0.02212 0.02213 0.02223 Eigenvalues --- 0.02237 0.02237 0.02244 0.02256 0.02264 Eigenvalues --- 0.02275 0.02295 0.02299 0.02312 0.02336 Eigenvalues --- 0.02448 0.02505 0.02534 0.03181 0.04372 Eigenvalues --- 0.04606 0.04914 0.05152 0.05401 0.05541 Eigenvalues --- 0.05611 0.05966 0.06584 0.06728 0.06919 Eigenvalues --- 0.07404 0.08402 0.08548 0.09561 0.12577 Eigenvalues --- 0.15338 0.15644 0.15958 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16040 0.16055 0.16206 0.16930 0.17285 Eigenvalues --- 0.18758 0.19342 0.20826 0.21999 0.22088 Eigenvalues --- 0.22308 0.22981 0.23219 0.23391 0.23676 Eigenvalues --- 0.23911 0.24137 0.24574 0.24845 0.24992 Eigenvalues --- 0.25001 0.25159 0.25595 0.25847 0.26052 Eigenvalues --- 0.27405 0.29039 0.29644 0.29928 0.30242 Eigenvalues --- 0.31366 0.32884 0.33953 0.34552 0.34702 Eigenvalues --- 0.34722 0.34818 0.34952 0.35067 0.35472 Eigenvalues --- 0.35532 0.35567 0.35578 0.35597 0.35638 Eigenvalues --- 0.35764 0.35930 0.36054 0.36197 0.36372 Eigenvalues --- 0.38101 0.40411 0.40631 0.42277 0.42778 Eigenvalues --- 0.43298 0.43645 0.45977 0.46107 0.46754 Eigenvalues --- 0.46986 0.47191 0.47252 0.47433 0.47633 Eigenvalues --- 0.48213 0.48588 0.49731 0.51142 0.52499 Eigenvalues --- 0.52692 0.53252 0.54006 0.55884 0.60128 Eigenvalues --- 0.65044 0.66634 1.30518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.75421675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11112693D-03 Quartic linear search produced a step of 0.00733. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65901 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56699 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 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-0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 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Maximum Force 0.000001 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=-4.326894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977869 7.926499 6.673240 2 9 0 -1.990511 10.818663 2.821743 3 9 0 2.366521 9.377847 -0.055818 4 8 0 1.084628 8.418802 4.468706 5 7 0 1.125999 11.196801 5.089672 6 7 0 2.141847 10.917954 5.937895 7 7 0 2.704227 12.620443 4.567887 8 7 0 -0.492100 7.381568 6.489923 9 7 0 3.768847 4.254680 11.990720 10 6 0 3.060084 11.794905 5.586256 11 6 0 1.482567 12.211094 4.283767 12 6 0 -0.101958 10.427929 5.115419 13 6 0 -0.055164 9.191396 4.179117 14 6 0 -1.350958 8.338837 4.373511 15 6 0 -1.368132 7.117322 3.443840 16 6 0 -1.477969 7.879400 5.803058 17 6 0 -2.193698 7.229045 8.034013 18 6 0 -0.874365 7.013061 7.765479 19 6 0 2.985207 4.722665 11.279092 20 6 0 0.121155 6.430267 8.682397 21 6 0 -0.114469 6.371685 10.060255 22 6 0 0.818122 5.810329 10.914303 23 6 0 2.013870 5.302187 10.397584 24 6 0 2.264527 5.362437 9.024171 25 6 0 1.322709 5.922967 8.178260 26 6 0 0.069161 9.649632 2.729426 27 6 0 1.178349 9.295797 1.965440 28 6 0 1.282428 9.735487 0.657645 29 6 0 0.319173 10.525733 0.057531 30 6 0 -0.792644 10.886007 0.808258 31 6 0 -0.894021 10.445741 2.114487 32 1 0 4.017892 11.846125 6.084890 33 1 0 0.829132 12.615859 3.524556 34 1 0 0.914576 7.975125 5.322586 35 1 0 -2.207729 8.973987 4.140199 36 1 0 -2.743947 7.003361 8.934652 37 1 0 -1.027610 6.782467 10.475274 38 1 0 0.628739 5.771000 11.980545 39 1 0 3.191927 4.968381 8.625174 40 1 0 1.511633 5.964387 7.112850 41 1 0 1.953753 8.678769 2.398062 42 1 0 0.439342 10.848487 -0.969362 43 1 0 -1.581457 11.502739 0.394719 44 1 0 -0.929570 11.081273 4.840452 45 1 0 -0.240726 10.104610 6.146322 46 1 0 -0.485571 6.499237 3.616811 47 1 0 -2.258728 6.512926 3.627416 48 1 0 -1.376578 7.427100 2.397538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916657 0.000000 3 F 8.714881 5.416645 0.000000 4 O 4.648249 4.234182 4.799410 0.000000 5 N 5.481268 3.872870 5.596745 2.846855 0.000000 6 N 5.975034 5.176548 6.192496 3.085772 1.352474 7 N 7.664975 5.323156 5.657484 4.504078 2.188566 8 N 2.551392 5.245418 7.416440 2.765365 4.374352 9 N 9.342164 12.661999 13.165578 9.006977 10.139140 10 C 7.252791 5.839871 6.177071 4.068097 2.084469 11 C 6.630447 4.017293 5.257439 3.817595 1.343656 12 C 4.117624 2.996707 5.825612 2.421325 1.449036 13 C 4.045098 2.869849 4.882008 1.407085 2.499181 14 C 2.847037 2.994420 5.875215 2.438757 3.849176 15 C 3.697979 3.804509 5.595106 2.959769 5.056837 16 C 1.734686 4.217843 7.166023 2.939108 4.277232 17 C 1.718449 6.332014 9.531963 4.987420 5.952531 18 C 2.540095 6.337895 8.790236 4.084419 5.353978 19 C 8.187594 11.551870 12.269217 7.978407 9.147678 20 C 3.984893 7.620001 9.491380 4.757914 6.052870 21 C 4.699827 8.700069 10.840999 6.074038 7.037557 22 C 6.072424 9.922770 11.639085 6.958511 7.939471 23 C 6.758344 10.191170 11.225373 6.762276 7.981775 24 C 6.291582 9.292248 9.928753 5.611220 7.128558 25 C 4.977369 7.977314 8.990316 4.477350 6.114850 26 C 5.273258 2.370107 3.620679 2.360341 3.013536 27 C 6.427481 3.618571 2.346055 2.654099 3.657510 28 C 7.590123 4.070470 1.346178 4.036951 4.669344 29 C 7.835439 3.614045 2.349920 4.948085 5.140403 30 C 6.923288 2.343831 3.605759 4.796888 4.701945 31 C 5.609923 1.357046 4.059773 3.683189 3.673730 32 H 8.040541 6.914095 6.821123 4.791933 3.126520 33 H 6.811576 3.416759 5.066297 4.309522 2.133411 34 H 4.120408 4.772783 5.744825 0.977179 3.236996 35 H 2.847217 2.277793 6.220405 3.354960 4.117783 36 H 2.453749 7.245126 10.610543 6.050300 6.880791 37 H 4.423548 8.706009 11.364859 6.574039 7.288970 38 H 6.769142 10.780678 12.684765 7.977870 8.784686 39 H 7.115257 9.734643 9.771608 5.798478 7.453929 40 H 4.919224 7.364958 7.985759 3.632903 5.623177 41 H 6.569929 4.507314 2.584689 2.260648 3.777621 42 H 8.867058 4.503061 2.590630 5.991022 6.107758 43 H 7.359300 2.554552 4.506072 5.763336 5.428305 44 H 4.184166 2.295593 6.143236 3.359158 2.073842 45 H 3.537480 3.824192 6.767013 2.722665 2.043851 46 H 4.194089 4.642674 5.468915 2.622209 5.180114 47 H 3.434006 4.388670 6.570153 3.939310 5.960977 48 H 4.592947 3.472689 4.882127 3.366117 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443922 6.430905 0.000000 9 N 9.147843 11.234672 7.628359 0.000000 10 C 1.317518 1.358390 5.736913 9.918392 0.000000 11 C 2.200682 1.319373 5.664870 11.310558 2.087643 12 C 2.439519 3.602996 3.364787 10.018079 3.476899 13 C 3.301690 4.418568 2.967527 10.000768 4.296867 14 C 4.615065 5.900377 2.476530 10.045627 5.733450 15 C 5.743263 6.937718 3.180547 10.374605 6.788139 16 C 4.728008 6.441576 1.300600 8.885654 5.997675 17 C 6.066194 8.066652 2.302805 7.749472 7.378403 18 C 5.261729 7.380627 1.381654 6.857167 6.564674 19 C 8.223213 10.367936 6.488263 1.157375 9.079127 20 C 5.635141 7.868909 2.467386 5.383664 6.855854 21 C 6.538606 8.783970 3.729576 4.825821 7.713998 22 C 7.252910 9.498002 4.874486 3.505067 8.320434 23 C 7.172311 9.381835 5.086603 2.591389 8.148548 24 C 6.356408 8.528215 4.254209 3.505783 7.336812 25 C 5.535351 7.733018 2.876027 4.827176 6.649557 26 C 4.024791 4.375983 4.427242 11.338640 4.659324 27 C 4.397740 4.489355 5.188990 11.516500 4.785058 28 C 5.478857 5.063050 6.534934 12.831996 5.629607 29 C 6.168846 5.515397 7.205526 13.915005 6.300016 30 C 5.909775 5.419519 6.682271 13.777850 6.204747 31 C 4.904888 4.867842 5.356784 12.554344 5.432161 32 H 2.098250 2.150949 6.358958 9.621376 1.081043 33 H 3.229599 2.145820 6.159291 12.256719 3.146700 34 H 3.247313 5.035017 1.921906 8.151845 4.389014 35 H 5.092105 6.132444 3.316682 10.937184 6.148050 36 H 6.940862 8.961185 3.345228 7.701382 8.237562 37 H 6.909089 9.105261 4.065552 5.629589 8.107791 38 H 8.080485 10.303883 5.830706 3.487063 9.115141 39 H 6.612227 8.674876 4.894366 3.488424 7.473542 40 H 5.129865 7.225109 2.532071 5.640189 6.222791 41 H 4.192821 4.561594 4.940472 10.718499 4.593349 42 H 7.114321 6.239444 8.278167 14.917360 7.123211 43 H 6.703116 6.085366 7.437894 14.684255 6.970031 44 H 3.265679 3.955732 4.074305 10.945494 4.121024 45 H 2.526187 4.182537 2.756123 9.189959 3.750482 46 H 5.640551 6.967676 3.005548 9.657145 6.670418 47 H 6.641358 7.925728 3.474113 10.553492 7.747652 48 H 6.090936 6.952280 4.187122 11.338818 6.994971 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390301 1.551730 0.000000 14 C 4.799092 2.544550 1.563243 0.000000 15 C 5.897327 3.918863 2.562479 1.535149 0.000000 16 C 5.462287 2.976786 2.526438 1.506924 2.481680 17 C 7.238790 4.808995 4.825388 3.916775 4.665161 18 C 6.685581 4.390986 4.275304 3.672911 4.351005 19 C 10.357077 8.948267 8.923174 8.919982 9.277775 20 C 7.390490 5.362314 5.285305 4.937232 5.489308 21 C 8.367618 6.395677 6.522428 6.143098 6.775293 22 C 9.239874 7.469661 7.586631 7.340315 7.892766 23 C 9.240889 7.658409 7.620773 7.538751 7.942746 24 C 8.365823 6.821863 6.596699 6.599949 6.885922 25 C 7.398186 5.630751 5.345493 5.240328 5.575109 26 C 3.312820 2.515550 1.525465 2.537309 2.998131 27 C 3.737130 3.583752 2.536300 3.621045 3.662783 28 C 4.395161 4.718872 3.806042 4.763718 4.652219 29 C 4.696275 5.076332 4.348340 5.118547 5.092283 30 C 4.360230 4.386173 3.844253 4.417105 4.634702 31 C 3.670206 3.103751 2.557296 3.122663 3.615292 32 H 3.131313 4.463666 5.222005 6.637351 7.638453 33 H 1.080377 2.860911 3.596856 4.875083 5.921857 34 H 4.398317 2.663176 1.930604 2.483077 3.078355 35 H 4.910983 2.738480 2.163867 1.091745 2.153380 36 H 8.161778 5.770122 5.884909 4.952567 5.661702 37 H 8.608468 6.547845 6.811033 6.305423 7.047634 38 H 10.071952 8.327716 8.545706 8.269217 8.869916 39 H 8.615487 7.278374 6.938651 7.076328 7.228991 40 H 6.857543 5.149429 4.634137 4.619136 4.804574 41 H 4.031776 3.830083 2.733257 3.865109 3.816633 42 H 5.526335 6.123270 5.431145 6.168453 6.055155 43 H 5.001470 5.062523 4.689728 5.088633 5.345515 44 H 2.721175 1.089682 2.184854 2.813638 4.225609 45 H 3.297896 1.089290 2.176761 2.737413 4.183102 46 H 6.078133 4.222275 2.783731 2.169243 1.091266 47 H 6.848152 4.710950 3.512018 2.171325 1.091859 48 H 5.883805 4.244586 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605568 5.699797 0.000000 20 C 3.598302 2.533179 1.473583 4.226289 0.000000 21 C 4.717634 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320178 5.196430 4.265791 1.434014 2.792276 24 C 5.542288 4.933600 3.763178 2.452214 2.418907 25 C 4.160891 3.753901 2.487133 3.717497 1.398299 26 C 3.869696 6.254472 5.762255 10.289563 6.767930 27 C 4.877450 7.243600 6.562391 10.531969 7.378782 28 C 6.127000 8.530915 7.911048 11.867728 8.756123 29 C 6.576007 8.989268 8.554289 12.911497 9.549888 30 C 5.870041 8.218751 7.962997 12.723887 9.093443 31 C 4.531297 6.861274 6.611913 11.480069 7.764796 32 H 6.783717 7.981250 7.079341 8.876364 7.159826 33 H 5.740063 7.647906 7.230400 11.273153 8.084931 34 H 2.442189 4.191639 3.177043 7.095489 3.782120 35 H 2.120322 4.266943 4.331944 9.798168 5.703137 36 H 3.489559 1.079286 2.205083 6.597058 2.932725 37 H 4.820341 2.742070 2.723902 4.581659 2.158266 38 H 6.858930 5.066277 4.644224 2.672823 3.401478 39 H 6.184359 5.870692 4.631903 2.673273 3.401474 40 H 3.784250 4.022111 2.686751 4.590301 2.148011 41 H 4.899970 7.146118 6.291423 9.776878 6.921491 42 H 7.639191 10.054553 9.629838 13.929528 10.619716 43 H 6.510716 8.774857 8.659405 13.612251 9.864810 44 H 3.388118 5.161058 5.010907 9.859688 6.123432 45 H 2.569078 3.955547 3.546949 8.106621 4.479222 46 H 2.769364 4.791867 4.198407 8.597270 5.102257 47 H 2.685191 4.464879 4.392057 9.447329 5.587800 48 H 3.436920 5.698838 5.407258 10.257735 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405925 1.384478 0.000000 26 C 8.032417 9.071572 9.026784 7.926127 6.719316 27 C 8.703323 9.610432 9.367394 8.153329 7.070781 28 C 10.083430 10.991883 10.726397 9.491409 8.431879 29 C 10.839679 11.847087 11.707866 10.528279 9.388225 30 C 10.316903 11.423188 11.445993 10.361339 9.133642 31 C 8.963307 10.092336 10.174560 9.141123 7.882811 32 H 7.927763 8.366157 8.089410 7.331567 6.835935 33 H 9.088204 10.046080 10.106034 9.215110 8.166724 34 H 5.106413 5.996911 5.840261 4.727604 3.540169 35 H 6.797115 8.065543 8.393979 7.543046 6.170790 36 H 2.929190 4.246255 5.260322 5.271191 4.275169 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683161 7.416196 6.434543 42 H 11.916414 12.913095 12.745511 11.545508 10.426892 43 H 11.040940 12.199310 12.305712 11.267757 10.007574 44 H 7.077496 8.229760 8.540691 7.772442 6.543840 45 H 5.410134 6.503511 6.798508 6.086585 4.905022 46 H 6.455382 7.444971 7.325232 6.172106 4.940524 47 H 6.782272 7.940993 8.096676 7.135014 5.821076 48 H 7.837350 8.942368 8.944894 7.837904 6.554793 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822956 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389073 0.000000 31 C 1.392716 2.374722 2.713628 2.389415 1.382153 32 H 5.628161 5.615785 6.433704 7.193957 7.204577 33 H 3.163588 3.684509 4.089155 4.080312 3.605665 34 H 3.200497 3.617206 4.999587 5.880554 5.636222 35 H 2.762428 4.037160 4.988914 5.045922 4.093913 36 H 7.308978 8.319229 9.601305 10.029610 9.215248 37 H 8.331969 9.143322 10.509160 11.151467 10.504544 38 H 10.046896 10.631490 12.014680 12.839843 12.369463 39 H 8.150192 8.193478 9.479083 10.608552 10.582971 40 H 5.905605 6.140455 7.479532 8.485597 8.323456 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867078 3.375521 2.163476 1.083327 44 H 2.739251 3.987097 4.919345 4.974366 4.039241 45 H 3.460956 4.488622 5.708049 6.128964 5.423110 46 H 3.319664 3.649164 4.728192 5.434036 5.217855 47 H 4.008039 4.724408 5.634201 5.957538 5.405635 48 H 2.672071 3.194744 3.927620 4.237066 3.851082 31 32 33 34 35 31 C 0.000000 32 H 6.469317 0.000000 33 H 3.109173 4.161249 0.000000 34 H 4.434734 5.019593 4.977612 0.000000 35 H 2.827614 7.126665 4.781713 3.484903 0.000000 36 H 7.860462 8.791812 8.575323 5.232220 5.211302 37 H 9.129084 8.388872 9.262205 5.634244 6.806512 38 H 11.023207 9.118785 10.880993 7.019137 8.931724 39 H 9.438511 7.378253 9.491208 5.013374 8.081841 40 H 7.131152 6.475560 7.588395 2.757642 5.632761 41 H 3.363394 5.280673 4.246697 3.182428 4.521076 42 H 3.383813 7.972690 4.844671 6.933302 6.052137 43 H 2.132467 7.990536 4.104370 6.554244 4.562393 44 H 2.799295 5.158585 2.679472 3.644377 2.562167 45 H 4.098641 4.601355 3.784788 2.558900 3.028521 46 H 4.242488 7.413622 6.256997 2.654868 3.060089 47 H 4.429268 8.595239 6.840412 3.883489 2.514431 48 H 3.070045 7.888260 5.749656 3.755746 2.473972 36 37 38 39 40 36 H 0.000000 37 H 2.316921 0.000000 38 H 4.708629 2.456094 0.000000 39 H 6.282636 4.951592 4.297981 0.000000 40 H 4.744300 4.292191 4.950894 2.470332 0.000000 41 H 8.222067 8.816226 10.101226 7.353705 5.458257 42 H 11.090889 12.233731 13.911033 11.584796 9.504020 43 H 9.722461 11.144743 13.113701 11.542245 9.239796 44 H 6.056716 7.088058 9.033728 8.287238 6.107847 45 H 4.864016 5.513225 7.319447 6.656475 4.598520 46 H 5.799468 6.885676 8.469006 6.399313 4.061671 47 H 5.351889 6.962863 8.869198 7.554657 5.163793 48 H 6.692018 8.110927 9.929651 8.105553 5.719742 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524360 0.000000 44 H 4.477817 5.973446 4.512996 0.000000 45 H 4.571456 7.186710 6.069041 1.770218 0.000000 46 H 3.490847 6.387834 6.051271 4.763348 4.411019 47 H 4.893586 6.870738 5.983917 4.909981 4.828811 48 H 3.557778 5.132200 4.545778 4.418216 4.744744 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299622 0.0724504 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596010177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000003 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000723 0.000000074 2 9 0.000000547 0.000001003 0.000000837 3 9 -0.000000406 0.000000438 0.000000045 4 8 -0.000000154 -0.000000206 -0.000000038 5 7 0.000001289 -0.000000464 0.000000216 6 7 -0.000000055 0.000000038 0.000000301 7 7 0.000001244 -0.000000700 0.000000350 8 7 0.000000059 0.000000073 0.000000433 9 7 -0.000000469 -0.000001984 -0.000001049 10 6 0.000001150 -0.000000754 0.000000383 11 6 0.000000626 0.000000167 0.000000749 12 6 0.000000241 0.000000304 0.000000441 13 6 0.000000184 0.000000072 -0.000000003 14 6 -0.000000304 0.000000576 -0.000000044 15 6 -0.000000358 0.000000776 -0.000000131 16 6 -0.000000265 0.000000535 -0.000000049 17 6 0.000000060 -0.000000069 -0.000000074 18 6 -0.000000238 -0.000000006 -0.000000296 19 6 -0.000000263 -0.000001832 -0.000000757 20 6 -0.000000121 -0.000000579 -0.000000337 21 6 -0.000000138 -0.000000664 -0.000000351 22 6 -0.000000248 -0.000001069 -0.000000409 23 6 -0.000000446 -0.000001221 -0.000000928 24 6 -0.000000240 -0.000001221 -0.000000665 25 6 -0.000000749 -0.000000639 -0.000000552 26 6 -0.000000319 0.000000555 0.000000306 27 6 -0.000000156 0.000000463 0.000000101 28 6 0.000000133 0.000000581 -0.000000106 29 6 -0.000000060 0.000000897 0.000000418 30 6 0.000000123 0.000001156 0.000000573 31 6 0.000000082 0.000000837 0.000000524 32 1 0.000000937 -0.000001028 0.000000279 33 1 0.000000847 0.000000085 0.000000598 34 1 -0.000000198 -0.000000024 -0.000000124 35 1 -0.000000049 0.000000964 0.000000282 36 1 -0.000000051 0.000000198 -0.000000064 37 1 0.000000036 -0.000000541 -0.000000238 38 1 -0.000000048 -0.000001242 -0.000000503 39 1 -0.000000637 -0.000001258 -0.000000866 40 1 -0.000000522 -0.000000580 -0.000000538 41 1 -0.000000233 0.000000075 -0.000000203 42 1 -0.000000024 0.000001109 0.000000370 43 1 0.000000375 0.000001371 0.000000669 44 1 0.000000545 0.000000532 0.000000443 45 1 0.000000473 -0.000000039 0.000000285 46 1 -0.000000755 0.000000509 -0.000000290 47 1 -0.000000769 0.000001005 -0.000000086 48 1 -0.000000605 0.000001078 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000152 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= -6.28D-11 DEPred=-4.33D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.17D-05 DXMaxT set to 9.95D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00316 0.00356 0.00383 0.00815 Eigenvalues --- 0.00961 0.01128 0.01299 0.01449 0.01641 Eigenvalues --- 0.01813 0.01885 0.02041 0.02121 0.02125 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02225 Eigenvalues --- 0.02235 0.02238 0.02244 0.02259 0.02264 Eigenvalues --- 0.02275 0.02296 0.02300 0.02325 0.02381 Eigenvalues --- 0.02457 0.02495 0.02538 0.03191 0.04360 Eigenvalues --- 0.04626 0.04947 0.05146 0.05438 0.05547 Eigenvalues --- 0.05616 0.05965 0.06323 0.06720 0.06961 Eigenvalues --- 0.07229 0.08354 0.08541 0.09550 0.12771 Eigenvalues --- 0.15379 0.15576 0.15874 0.15958 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16042 0.16046 0.16176 0.16944 0.17296 Eigenvalues --- 0.19026 0.19353 0.20656 0.21917 0.22039 Eigenvalues --- 0.22313 0.22966 0.23215 0.23342 0.23676 Eigenvalues --- 0.24064 0.24174 0.24614 0.24873 0.24994 Eigenvalues --- 0.25006 0.25163 0.25623 0.25847 0.26023 Eigenvalues --- 0.27228 0.29042 0.29632 0.30230 0.30587 Eigenvalues --- 0.31393 0.32907 0.33902 0.34572 0.34683 Eigenvalues --- 0.34715 0.34859 0.34959 0.35055 0.35474 Eigenvalues --- 0.35533 0.35568 0.35583 0.35603 0.35635 Eigenvalues --- 0.35780 0.35936 0.36036 0.36209 0.36323 Eigenvalues --- 0.38211 0.40439 0.40775 0.42266 0.42738 Eigenvalues --- 0.43273 0.43582 0.45758 0.46086 0.46712 Eigenvalues --- 0.46994 0.47215 0.47268 0.47456 0.47799 Eigenvalues --- 0.48239 0.48618 0.49931 0.50940 0.52500 Eigenvalues --- 0.52626 0.53203 0.54038 0.55779 0.60000 Eigenvalues --- 0.64742 0.66670 1.30356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.77616237D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25379219D-03 Quartic linear search produced a step of -0.16272. Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 -0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93234 0.00000 -0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 -0.00000 0.00000 0.00000 2.84768 R25 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 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0.00423 -0.00000 -0.00000 0.00000 0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 -0.00000 -3.12662 D102 0.01483 0.00000 0.00000 -0.00000 -0.00000 0.01483 D103 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.227266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926443 6.673223 2 9 0 -1.990504 10.818683 2.821755 3 9 0 2.366495 9.377817 -0.055834 4 8 0 1.084618 8.418796 4.468704 5 7 0 1.126023 11.196787 5.089674 6 7 0 2.141851 10.917939 5.937921 7 7 0 2.704281 12.620399 4.567898 8 7 0 -0.492102 7.381588 6.489929 9 7 0 3.768871 4.254741 11.990729 10 6 0 3.060107 11.794873 5.586287 11 6 0 1.482618 12.211067 4.283765 12 6 0 -0.101948 10.427938 5.115415 13 6 0 -0.055167 9.191399 4.179118 14 6 0 -1.350968 8.338853 4.373515 15 6 0 -1.368161 7.117344 3.443836 16 6 0 -1.477977 7.879405 5.803060 17 6 0 -2.193716 7.228986 8.033993 18 6 0 -0.874373 7.013047 7.765474 19 6 0 2.985225 4.722713 11.279098 20 6 0 0.121153 6.430267 8.682394 21 6 0 -0.114490 6.371648 10.060248 22 6 0 0.818107 5.810307 10.914299 23 6 0 2.013882 5.302217 10.397587 24 6 0 2.264557 5.362504 9.024179 25 6 0 1.322732 5.923019 8.178265 26 6 0 0.069156 9.649631 2.729424 27 6 0 1.178335 9.295783 1.965433 28 6 0 1.282411 9.735471 0.657636 29 6 0 0.319160 10.525725 0.057527 30 6 0 -0.792649 10.886012 0.808261 31 6 0 -0.894022 10.445749 2.114491 32 1 0 4.017906 11.846085 6.084939 33 1 0 0.829203 12.615829 3.524536 34 1 0 0.914567 7.975132 5.322592 35 1 0 -2.207734 8.974013 4.140213 36 1 0 -2.743971 7.003270 8.934620 37 1 0 -1.027651 6.782390 10.475261 38 1 0 0.628710 5.770949 11.980536 39 1 0 3.191977 4.968491 8.625188 40 1 0 1.511671 5.964467 7.112859 41 1 0 1.953736 8.678748 2.398051 42 1 0 0.439327 10.848477 -0.969367 43 1 0 -1.581457 11.502752 0.394726 44 1 0 -0.929547 11.081294 4.840438 45 1 0 -0.240730 10.104625 6.146317 46 1 0 -0.485601 6.499254 3.616794 47 1 0 -2.258759 6.512953 3.627420 48 1 0 -1.376618 7.427129 2.397537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916685 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648256 4.234179 4.799414 0.000000 5 N 5.481321 3.872875 5.596756 2.846849 0.000000 6 N 5.975071 5.176553 6.192539 3.085783 1.352474 7 N 7.665030 5.323176 5.657502 4.504067 2.188566 8 N 2.551392 5.245410 7.416436 2.765356 4.374332 9 N 9.342165 12.661983 13.165570 9.006965 10.139092 10 C 7.252834 5.839885 6.177118 4.068101 2.084470 11 C 6.630508 4.017310 5.257439 3.817581 1.343657 12 C 4.117680 2.996698 5.825614 2.421327 1.449036 13 C 4.045119 2.869846 4.882009 1.407084 2.499181 14 C 2.847036 2.994415 5.875211 2.438756 3.849175 15 C 3.697947 3.804498 5.595095 2.959773 5.056836 16 C 1.734686 4.217845 7.166020 2.939105 4.277237 17 C 1.718450 6.332034 9.531962 4.987425 5.952573 18 C 2.540095 6.337899 8.790234 4.084417 5.353986 19 C 8.187595 11.551856 12.269209 7.978395 9.147635 20 C 3.984893 7.619999 9.491377 4.757908 6.052860 21 C 4.699828 8.700076 10.841007 6.074046 7.037573 22 C 6.072425 9.922771 11.639091 6.958515 7.939472 23 C 6.758345 10.191159 11.225366 6.762266 7.981740 24 C 6.291583 9.292227 9.928734 5.611196 7.128494 25 C 4.977369 7.977296 8.990298 4.477325 6.114795 26 C 5.273274 2.370106 3.620679 2.360342 3.013542 27 C 6.427487 3.618570 2.346055 2.654102 3.657518 28 C 7.590128 4.070470 1.346177 4.036954 4.669354 29 C 7.835447 3.614045 2.349920 4.948086 5.140414 30 C 6.923303 2.343832 3.605760 4.796888 4.701956 31 C 5.609942 1.357046 4.059773 3.683189 3.673739 32 H 8.040575 6.914110 6.821187 4.791942 3.126520 33 H 6.811647 3.416780 5.066264 4.309499 2.133411 34 H 4.120413 4.772778 5.744831 0.977179 3.236978 35 H 2.847224 2.277790 6.220406 3.354960 4.117783 36 H 2.453749 7.245151 10.610542 6.050307 6.880846 37 H 4.423548 8.706027 11.364877 6.574057 7.289016 38 H 6.769142 10.780686 12.684778 7.977880 8.784704 39 H 7.115258 9.734613 9.771577 5.798441 7.453837 40 H 4.919226 7.364931 7.985727 3.632858 5.623093 41 H 6.569931 4.507313 2.584689 2.260651 3.777626 42 H 8.867065 4.503062 2.590630 5.991024 6.107770 43 H 7.359317 2.554553 4.506072 5.763337 5.428315 44 H 4.184244 2.295578 6.143224 3.359158 2.073843 45 H 3.537534 3.824173 6.767019 2.722674 2.043851 46 H 4.194059 4.642660 5.468892 2.622209 5.180109 47 H 3.433952 4.388663 6.570143 3.939310 5.960976 48 H 4.592916 3.472672 4.882122 3.366129 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443895 6.430879 0.000000 9 N 9.147780 11.234589 7.628359 0.000000 10 C 1.317518 1.358389 5.736885 9.918307 0.000000 11 C 2.200682 1.319373 5.664851 11.310498 2.087643 12 C 2.439519 3.602996 3.364782 10.018061 3.476899 13 C 3.301700 4.418569 2.967520 10.000756 4.296876 14 C 4.615066 5.900378 2.476533 10.045629 5.733452 15 C 5.743272 6.937717 3.180564 10.374631 6.788147 16 C 4.728005 6.441578 1.300600 8.885654 5.997674 17 C 6.066221 8.066692 2.302805 7.749473 7.378431 18 C 5.261724 7.380627 1.381654 6.857168 6.564667 19 C 8.223155 10.367863 6.488263 1.157375 9.079050 20 C 5.635118 7.868886 2.467386 5.383664 6.855825 21 C 6.538610 8.783978 3.729577 4.825820 7.713998 22 C 7.252898 9.497989 4.874486 3.505067 8.320415 23 C 7.172261 9.381775 5.086603 2.591389 8.148483 24 C 6.356327 8.528120 4.254208 3.505784 7.336714 25 C 5.535280 7.732938 2.876026 4.827176 6.649473 26 C 4.024813 4.375995 4.427237 11.338628 4.659347 27 C 4.397774 4.489366 5.188985 11.516490 4.785092 28 C 5.478894 5.063070 6.534930 12.831987 5.629649 29 C 6.168879 5.515425 7.205521 13.914993 6.300057 30 C 5.909799 5.419547 6.682266 13.777838 6.204780 31 C 4.904907 4.867864 5.356779 12.554331 5.432186 32 H 2.098250 2.150950 6.358925 9.621272 1.081043 33 H 3.229598 2.145820 6.159277 12.256666 3.146700 34 H 3.247302 5.034992 1.921898 8.151834 4.388998 35 H 5.092101 6.132450 3.316681 10.937181 6.148052 36 H 6.940901 8.961242 3.345228 7.701384 8.237604 37 H 6.909122 9.105306 4.065553 5.629589 8.107825 38 H 8.080489 10.303891 5.830707 3.487062 9.115140 39 H 6.612118 8.674742 4.894365 3.488425 7.473407 40 H 5.129766 7.224997 2.532071 5.640189 6.222678 41 H 4.192856 4.561597 4.940467 10.718490 4.593380 42 H 7.114355 6.239474 8.278163 14.917349 7.123255 43 H 6.703137 6.085397 7.437889 14.684242 6.970062 44 H 3.265676 3.955733 4.074310 10.945483 4.121022 45 H 2.526184 4.182537 2.756118 9.189950 3.750480 46 H 5.640560 6.967666 3.005572 9.657181 6.670423 47 H 6.641362 7.925728 3.474128 10.553520 7.747656 48 H 6.090953 6.952285 4.187137 11.338846 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390299 1.551731 0.000000 14 C 4.799094 2.544551 1.563241 0.000000 15 C 5.897324 3.918865 2.562478 1.535149 0.000000 16 C 5.462295 2.976799 2.526441 1.506925 2.481679 17 C 7.238837 4.809042 4.825404 3.916776 4.665142 18 C 6.685589 4.391006 4.275308 3.672913 4.351007 19 C 10.357024 8.948253 8.923164 8.919984 9.277799 20 C 7.390478 5.362321 5.285303 4.937234 5.489319 21 C 8.367635 6.395703 6.522438 6.143102 6.775298 22 C 9.239874 7.469677 7.586636 7.340319 7.892777 23 C 9.240847 7.658400 7.620764 7.538754 7.942767 24 C 8.365749 6.821832 6.596678 6.599950 6.885951 25 C 7.398124 5.630725 5.345473 5.240329 5.575135 26 C 3.312824 2.515549 1.525465 2.537306 2.998123 27 C 3.737129 3.583753 2.536301 3.621042 3.662774 28 C 4.395165 4.718872 3.806043 4.763715 4.652207 29 C 4.696285 5.076329 4.348339 5.118543 5.092268 30 C 4.360245 4.386169 3.844252 4.417101 4.634688 31 C 3.670220 3.103747 2.557295 3.122659 3.615279 32 H 3.131314 4.463666 5.222015 6.637353 7.638464 33 H 1.080376 2.860910 3.596848 4.875083 5.921846 34 H 4.398294 2.663172 1.930602 2.483081 3.078372 35 H 4.910990 2.738476 2.163866 1.091745 2.153380 36 H 8.161841 5.770179 5.884928 4.952567 5.661676 37 H 8.608519 6.547893 6.811055 6.305428 7.047629 38 H 10.071969 8.327743 8.545718 8.269222 8.869922 39 H 8.615380 7.278325 6.938619 7.076328 7.229027 40 H 6.857450 5.149381 4.634102 4.619136 4.804611 41 H 4.031766 3.830086 2.733258 3.865107 3.816628 42 H 5.526347 6.123267 5.431145 6.168448 6.055140 43 H 5.001489 5.062517 4.689727 5.088629 5.345501 44 H 2.721178 1.089682 2.184855 2.813644 4.225610 45 H 3.297897 1.089290 2.176761 2.737408 4.183103 46 H 6.078120 4.222276 2.783725 2.169243 1.091266 47 H 6.848152 4.710952 3.512016 2.171326 1.091859 48 H 5.883804 4.244585 2.834239 2.176325 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605569 5.699797 0.000000 20 C 3.598303 2.533179 1.473583 4.226290 0.000000 21 C 4.717635 3.027196 2.500960 3.716560 1.399087 22 C 5.973101 4.402260 3.771760 2.452007 2.418986 23 C 6.320178 5.196431 4.265791 1.434014 2.792276 24 C 5.542288 4.933601 3.763178 2.452215 2.418908 25 C 4.160891 3.753901 2.487133 3.717497 1.398299 26 C 3.869697 6.254483 5.762258 10.289553 6.767928 27 C 4.877448 7.243605 6.562391 10.531960 7.378779 28 C 6.126998 8.530919 7.911048 11.867720 8.756120 29 C 6.576006 8.989274 8.554289 12.911487 9.549885 30 C 5.870041 8.218762 7.962999 12.723876 9.093441 31 C 4.531299 6.861289 6.611916 11.480058 7.764794 32 H 6.783712 7.981270 7.079326 8.876269 7.159787 33 H 5.740076 7.647962 7.230415 11.273108 8.084925 34 H 2.442188 4.191642 3.177041 7.095478 3.782114 35 H 2.120323 4.266947 4.331946 9.798166 5.703136 36 H 3.489560 1.079285 2.205084 6.597060 2.932726 37 H 4.820342 2.742069 2.723902 4.581659 2.158266 38 H 6.858931 5.066277 4.644224 2.672823 3.401479 39 H 6.184359 5.870693 4.631903 2.673273 3.401474 40 H 3.784251 4.022113 2.686752 4.590301 2.148011 41 H 4.899968 7.146119 6.291422 9.776869 6.921488 42 H 7.639189 10.054558 9.629838 13.929518 10.619713 43 H 6.510717 8.774870 8.659408 13.612240 9.864808 44 H 3.388143 5.161123 5.010939 9.859682 6.123451 45 H 2.569087 3.955600 3.546974 8.106615 4.479235 46 H 2.769365 4.791849 4.198413 8.597304 5.102275 47 H 2.685185 4.464844 4.392051 9.447354 5.587806 48 H 3.436919 5.698820 5.407260 10.257761 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405925 1.384478 0.000000 26 C 8.032426 9.071577 9.026776 7.926107 6.719297 27 C 8.703332 9.610437 9.367386 8.153309 7.070761 28 C 10.083439 10.991889 10.726390 9.491390 8.431861 29 C 10.839687 11.847092 11.707858 10.528260 9.388207 30 C 10.316911 11.423192 11.445984 10.361320 9.133625 31 C 8.963315 10.092340 10.174552 9.141104 7.882794 32 H 7.927751 8.366125 8.089330 7.331452 6.835839 33 H 9.088228 10.046086 10.105999 9.215044 8.166669 34 H 5.106418 5.996912 5.840251 4.727583 3.540146 35 H 6.797116 8.065543 8.393977 7.543043 6.170787 36 H 2.929190 4.246256 5.260324 5.271193 4.275171 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403519 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264958 9.057818 8.683153 7.416175 6.434522 42 H 11.916422 12.913100 12.745504 11.545489 10.426874 43 H 11.040948 12.199314 12.305703 11.267738 10.007558 44 H 7.077535 8.229786 8.540691 7.772422 6.543825 45 H 5.410167 6.503533 6.798506 6.086564 4.905003 46 H 6.455393 7.444990 7.325262 6.172145 4.940560 47 H 6.782266 7.940996 8.096697 7.135049 5.821107 48 H 7.837356 8.942380 8.944917 7.837934 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628189 5.615828 6.433758 7.194009 7.204617 33 H 3.163575 3.684481 4.089129 4.080297 3.605665 34 H 3.200498 3.617210 4.999592 5.880556 5.636222 35 H 2.762429 4.037162 4.988916 5.045922 4.093912 36 H 7.308992 8.319235 9.601310 10.029618 9.215263 37 H 8.331989 9.143341 10.509179 11.151485 10.504563 38 H 10.046908 10.631502 12.014693 12.839854 12.369474 39 H 8.150160 8.193445 9.479052 10.608522 10.582942 40 H 5.905572 6.140421 7.479501 8.485568 8.323428 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143994 1.083107 2.163130 43 H 3.407257 3.867078 3.375522 2.163476 1.083327 44 H 2.739242 3.987088 4.919333 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319647 3.649144 4.728169 5.434012 5.217834 47 H 4.008033 4.724400 5.634192 5.957527 5.405625 48 H 2.672065 3.194741 3.927612 4.237051 3.851064 31 32 33 34 35 31 C 0.000000 32 H 6.469346 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434733 5.019578 4.977587 0.000000 35 H 2.827614 7.126665 4.781723 3.484903 0.000000 36 H 7.860480 8.791845 8.575396 5.232224 5.211307 37 H 9.129104 8.388897 9.262262 5.634256 6.806514 38 H 11.023218 9.118772 10.881017 7.019143 8.931724 39 H 9.438481 7.378098 9.491109 5.013345 8.081837 40 H 7.131124 6.475436 7.588310 2.757601 5.632758 41 H 3.363394 5.280716 4.246663 3.182434 4.521078 42 H 3.383812 7.972746 4.844657 6.933305 6.052137 43 H 2.132467 7.990574 4.104380 6.554244 4.562392 44 H 2.799281 5.158583 2.679477 3.644376 2.562169 45 H 4.098632 4.601352 3.784791 2.558902 3.028505 46 H 4.242469 7.413631 6.256974 2.654889 3.060089 47 H 4.429260 8.595244 6.840409 3.883500 2.514434 48 H 3.070029 7.888283 5.749642 3.755767 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316919 0.000000 38 H 4.708630 2.456094 0.000000 39 H 6.282639 4.951592 4.297981 0.000000 40 H 4.744303 4.292191 4.950894 2.470331 0.000000 41 H 8.222068 8.816244 10.101238 7.353671 5.458219 42 H 11.090896 12.233748 13.911045 11.584766 9.503991 43 H 9.722478 11.144762 13.113711 11.542216 9.239771 44 H 6.056793 7.088119 9.033766 8.287198 6.107811 45 H 4.864078 5.513279 7.319480 6.656437 4.598480 46 H 5.799443 6.885677 8.469020 6.399361 4.061719 47 H 5.351843 6.962841 8.869194 7.554705 5.163842 48 H 6.691993 8.110924 9.929660 8.105591 5.719777 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524360 0.000000 44 H 4.477812 5.973429 4.512979 0.000000 45 H 4.571466 7.186707 6.069029 1.770218 0.000000 46 H 3.490830 6.387809 6.051250 4.763348 4.411026 47 H 4.893580 6.870726 5.983907 4.909986 4.828809 48 H 3.557781 5.132185 4.545758 4.418208 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299612 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591381278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000012 -0.000017 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000125 0.000000810 0.000000095 2 9 0.000000445 0.000001023 0.000000465 3 9 -0.000000173 0.000000414 -0.000000119 4 8 -0.000000027 0.000000011 -0.000000032 5 7 0.000000864 0.000000974 0.000000334 6 7 0.000000724 -0.000000627 0.000000441 7 7 0.000000492 0.000000360 0.000000910 8 7 -0.000000324 0.000000212 0.000000191 9 7 -0.000000635 -0.000001966 -0.000001193 10 6 0.000000827 -0.000001627 0.000000132 11 6 0.000001410 -0.000000705 0.000000070 12 6 -0.000000145 -0.000000829 0.000000477 13 6 0.000000163 0.000001064 -0.000000449 14 6 -0.000000363 0.000000236 0.000000556 15 6 -0.000000229 0.000000974 0.000000018 16 6 -0.000000164 0.000000185 -0.000000280 17 6 -0.000000267 0.000000174 -0.000000144 18 6 0.000000017 -0.000000140 -0.000000392 19 6 -0.000000132 -0.000001843 -0.000000633 20 6 -0.000000060 -0.000000524 -0.000000097 21 6 -0.000000120 -0.000000678 -0.000000572 22 6 0.000000181 -0.000001194 -0.000000585 23 6 -0.000000762 -0.000001108 -0.000000870 24 6 -0.000000394 -0.000001201 -0.000000544 25 6 -0.000000534 -0.000000696 -0.000000501 26 6 -0.000000277 0.000000471 0.000000435 27 6 -0.000000054 0.000000462 -0.000000067 28 6 -0.000000264 0.000000548 0.000000514 29 6 -0.000000021 0.000000975 0.000000229 30 6 0.000000249 0.000001110 0.000000448 31 6 0.000000167 0.000000999 0.000000826 32 1 0.000000940 -0.000000948 0.000000167 33 1 0.000000793 0.000000140 0.000000721 34 1 -0.000000112 -0.000000201 -0.000000096 35 1 -0.000000053 0.000000930 0.000000359 36 1 -0.000000002 0.000000256 0.000000071 37 1 -0.000000010 -0.000000485 -0.000000195 38 1 -0.000000047 -0.000001209 -0.000000520 39 1 -0.000000690 -0.000001324 -0.000000856 40 1 -0.000000584 -0.000000593 -0.000000574 41 1 -0.000000194 0.000000097 -0.000000233 42 1 -0.000000070 0.000001109 0.000000416 43 1 0.000000325 0.000001359 0.000000630 44 1 0.000000702 0.000000589 0.000000496 45 1 0.000000592 0.000000031 0.000000397 46 1 -0.000000867 0.000000482 -0.000000351 47 1 -0.000000834 0.000000903 -0.000000124 48 1 -0.000000608 0.000001000 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000137 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= 3.32D-11 DEPred=-8.23D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00286 0.00343 0.00385 0.00817 Eigenvalues --- 0.00960 0.01087 0.01378 0.01393 0.01643 Eigenvalues --- 0.01813 0.01885 0.02031 0.02120 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02214 0.02224 Eigenvalues --- 0.02237 0.02240 0.02244 0.02258 0.02264 Eigenvalues --- 0.02275 0.02294 0.02299 0.02324 0.02367 Eigenvalues --- 0.02452 0.02509 0.02554 0.03187 0.04389 Eigenvalues --- 0.04633 0.04943 0.05176 0.05430 0.05537 Eigenvalues --- 0.05609 0.05968 0.06437 0.06733 0.06944 Eigenvalues --- 0.07413 0.08351 0.08556 0.09574 0.12706 Eigenvalues --- 0.15314 0.15625 0.15802 0.15958 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16044 0.16069 0.16147 0.16940 0.17287 Eigenvalues --- 0.18826 0.19361 0.20996 0.21952 0.22037 Eigenvalues --- 0.22336 0.22956 0.23241 0.23356 0.23678 Eigenvalues --- 0.23943 0.24139 0.24588 0.24847 0.24989 Eigenvalues --- 0.24996 0.25159 0.25678 0.25849 0.26078 Eigenvalues --- 0.27432 0.29059 0.29619 0.30216 0.30543 Eigenvalues --- 0.31615 0.32919 0.34006 0.34583 0.34652 Eigenvalues --- 0.34711 0.34857 0.34988 0.35059 0.35484 Eigenvalues --- 0.35534 0.35570 0.35585 0.35612 0.35625 Eigenvalues --- 0.35786 0.35934 0.36035 0.36224 0.36349 Eigenvalues --- 0.38419 0.40458 0.40732 0.42291 0.42748 Eigenvalues --- 0.43260 0.43576 0.45668 0.46088 0.46760 Eigenvalues --- 0.46992 0.47218 0.47275 0.47464 0.47851 Eigenvalues --- 0.48233 0.48616 0.49960 0.50843 0.52335 Eigenvalues --- 0.52600 0.53184 0.54019 0.55746 0.60000 Eigenvalues --- 0.64525 0.66800 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.64607879D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93196 0.06804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84768 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92789 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24528 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 -0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 -0.00000 0.00000 0.00000 2.07748 A54 2.08952 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.380871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977879 7.926461 6.673224 2 9 0 -1.990513 10.818673 2.821751 3 9 0 2.366501 9.377845 -0.055834 4 8 0 1.084621 8.418798 4.468698 5 7 0 1.126010 11.196780 5.089684 6 7 0 2.141831 10.917932 5.937940 7 7 0 2.704272 12.620394 4.567925 8 7 0 -0.492100 7.381573 6.489919 9 7 0 3.768868 4.254739 11.990732 10 6 0 3.060090 11.794866 5.586316 11 6 0 1.482615 12.211056 4.283775 12 6 0 -0.101960 10.427928 5.115413 13 6 0 -0.055169 9.191394 4.179111 14 6 0 -1.350965 8.338839 4.373505 15 6 0 -1.368149 7.117330 3.443826 16 6 0 -1.477974 7.879393 5.803050 17 6 0 -2.193705 7.229010 8.033996 18 6 0 -0.874367 7.013051 7.765470 19 6 0 2.985224 4.722711 11.279099 20 6 0 0.121158 6.430270 8.682391 21 6 0 -0.114467 6.371692 10.060249 22 6 0 0.818128 5.810350 10.914302 23 6 0 2.013882 5.302218 10.397587 24 6 0 2.264540 5.362463 9.024174 25 6 0 1.322718 5.922980 8.178258 26 6 0 0.069153 9.649633 2.729420 27 6 0 1.178337 9.295795 1.965429 28 6 0 1.282413 9.735489 0.657635 29 6 0 0.319158 10.525741 0.057528 30 6 0 -0.792654 10.886019 0.808261 31 6 0 -0.894027 10.445749 2.114489 32 1 0 4.017883 11.846081 6.084978 33 1 0 0.829207 12.615817 3.524538 34 1 0 0.914571 7.975126 5.322581 35 1 0 -2.207735 8.973994 4.140202 36 1 0 -2.743955 7.003312 8.934631 37 1 0 -1.027613 6.782467 10.475264 38 1 0 0.628744 5.771024 11.980543 39 1 0 3.191945 4.968415 8.625180 40 1 0 1.511642 5.964396 7.112849 41 1 0 1.953739 8.678762 2.398045 42 1 0 0.439325 10.848498 -0.969365 43 1 0 -1.581464 11.502756 0.394726 44 1 0 -0.929558 11.081284 4.840436 45 1 0 -0.240745 10.104610 6.146314 46 1 0 -0.485591 6.499240 3.616788 47 1 0 -2.258748 6.512938 3.627402 48 1 0 -1.376600 7.427116 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916668 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648251 4.234180 4.799414 0.000000 5 N 5.481286 3.872880 5.596758 2.846844 0.000000 6 N 5.975029 5.176558 6.192550 3.085780 1.352474 7 N 7.664994 5.323188 5.657504 4.504056 2.188566 8 N 2.551392 5.245412 7.416440 2.765361 4.374328 9 N 9.342164 12.661986 13.165584 9.006973 10.139087 10 C 7.252792 5.839893 6.177128 4.068093 2.084469 11 C 6.630477 4.017320 5.257427 3.817567 1.343656 12 C 4.117648 2.996698 5.825613 2.421326 1.449036 13 C 4.045107 2.869846 4.882009 1.407084 2.499180 14 C 2.847036 2.994418 5.875213 2.438757 3.849175 15 C 3.697964 3.804504 5.595101 2.959774 5.056836 16 C 1.734686 4.217843 7.166022 2.939106 4.277228 17 C 1.718449 6.332019 9.531963 4.987421 5.952536 18 C 2.540095 6.337893 8.790237 4.084417 5.353964 19 C 8.187594 11.551858 12.269222 7.978403 9.147628 20 C 3.984893 7.619996 9.491383 4.757911 6.052842 21 C 4.699828 8.700060 10.841001 6.074036 7.037527 22 C 6.072425 9.922758 11.639088 6.958508 7.939433 23 C 6.758344 10.191160 11.225377 6.762272 7.981730 24 C 6.291583 9.292241 9.928758 5.611216 7.128514 25 C 4.977369 7.977310 8.990320 4.477347 6.114814 26 C 5.273264 2.370106 3.620679 2.360342 3.013546 27 C 6.427483 3.618570 2.346055 2.654102 3.657520 28 C 7.590124 4.070470 1.346178 4.036954 4.669357 29 C 7.835442 3.614045 2.349921 4.948087 5.140418 30 C 6.923293 2.343832 3.605760 4.796889 4.701960 31 C 5.609930 1.357046 4.059773 3.683189 3.673743 32 H 8.040531 6.914118 6.821203 4.791936 3.126520 33 H 6.811622 3.416791 5.066241 4.309483 2.133411 34 H 4.120409 4.772779 5.744830 0.977179 3.236974 35 H 2.847218 2.277792 6.220405 3.354961 4.117785 36 H 2.453749 7.245132 10.610543 6.050302 6.880801 37 H 4.423548 8.705998 11.364860 6.574036 7.288946 38 H 6.769142 10.780665 12.684768 7.977867 8.784648 39 H 7.115258 9.734637 9.771614 5.798474 7.453881 40 H 4.919225 7.364958 7.985764 3.632901 5.623144 41 H 6.569929 4.507313 2.584688 2.260652 3.777628 42 H 8.867060 4.503062 2.590630 5.991025 6.107775 43 H 7.359307 2.554553 4.506071 5.763337 5.428321 44 H 4.184213 2.295578 6.143221 3.359158 2.073843 45 H 3.537495 3.824172 6.767020 2.722674 2.043850 46 H 4.194075 4.642669 5.468908 2.622216 5.180112 47 H 3.433982 4.388665 6.570148 3.939314 5.960976 48 H 4.592932 3.472681 4.882123 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443884 6.430871 0.000000 9 N 9.147769 11.234572 7.628361 0.000000 10 C 1.317518 1.358390 5.736873 9.918288 0.000000 11 C 2.200682 1.319373 5.664846 11.310487 2.087643 12 C 2.439518 3.602997 3.364781 10.018062 3.476899 13 C 3.301700 4.418567 2.967523 10.000762 4.296874 14 C 4.615062 5.900378 2.476532 10.045631 5.733449 15 C 5.743269 6.937717 3.180561 10.374631 6.788144 16 C 4.727991 6.441569 1.300600 8.885655 5.997660 17 C 6.066173 8.066650 2.302805 7.749472 7.378383 18 C 5.261692 7.380599 1.381654 6.857168 6.564634 19 C 8.223141 10.367844 6.488265 1.157375 9.079028 20 C 5.635090 7.868859 2.467387 5.383664 6.855793 21 C 6.538548 8.783917 3.729575 4.825820 7.713930 22 C 7.252844 9.497933 4.874485 3.505067 8.320352 23 C 7.172242 9.381753 5.086604 2.591389 8.148457 24 C 6.356345 8.528134 4.254212 3.505784 7.336727 25 C 5.535297 7.732952 2.876030 4.827176 6.649486 26 C 4.024820 4.376000 4.427239 11.338636 4.659354 27 C 4.397783 4.489368 5.188989 11.516501 4.785099 28 C 5.478905 5.063075 6.534933 12.831998 5.629660 29 C 6.168889 5.515434 7.205524 13.915003 6.300070 30 C 5.909808 5.419559 6.682268 13.777845 6.204792 31 C 4.904913 4.867873 5.356781 12.554337 5.432195 32 H 2.098250 2.150950 6.358912 9.621248 1.081043 33 H 3.229598 2.145820 6.159273 12.256658 3.146701 34 H 3.247297 5.034983 1.921901 8.151842 4.388989 35 H 5.092100 6.132454 3.316681 10.937183 6.148052 36 H 6.940843 8.961189 3.345228 7.701381 8.237544 37 H 6.909034 9.105220 4.065548 5.629589 8.107730 38 H 8.080417 10.303815 5.830705 3.487062 9.115057 39 H 6.612166 8.674787 4.894370 3.488425 7.473454 40 H 5.129820 7.225047 2.532077 5.640190 6.222730 41 H 4.192865 4.561594 4.940471 10.718503 4.593385 42 H 7.114367 6.239485 8.278166 14.917360 7.123270 43 H 6.703146 6.085412 7.437892 14.684249 6.970076 44 H 3.265674 3.955736 4.074313 10.945486 4.121022 45 H 2.526179 4.182536 2.756116 9.189951 3.750477 46 H 5.640561 6.967669 3.005567 9.657180 6.670423 47 H 6.641359 7.925728 3.474129 10.553525 7.747654 48 H 6.090950 6.952286 4.187133 11.338845 6.994986 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976792 2.526440 1.506924 2.481681 17 C 7.238803 4.809012 4.825394 3.916775 4.665156 18 C 6.685568 4.390990 4.275305 3.672912 4.351012 19 C 10.357012 8.948252 8.923169 8.919986 9.277800 20 C 7.390459 5.362311 5.285303 4.937234 5.489322 21 C 8.367587 6.395671 6.522425 6.143098 6.775305 22 C 9.239831 7.469651 7.586626 7.340316 7.892783 23 C 9.240833 7.658397 7.620768 7.538755 7.942768 24 C 8.365764 6.821852 6.596695 6.599955 6.885948 25 C 7.398140 5.630744 5.345491 5.240334 5.575132 26 C 3.312821 2.515549 1.525465 2.537308 2.998128 27 C 3.737119 3.583752 2.536301 3.621044 3.662779 28 C 4.395156 4.718871 3.806043 4.763717 4.652214 29 C 4.696283 5.076328 4.348339 5.118546 5.092277 30 C 4.360248 4.386168 3.844252 4.417104 4.634697 31 C 3.670223 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463666 5.222015 6.637350 7.638462 33 H 1.080376 2.860912 3.596841 4.875084 5.921845 34 H 4.398283 2.663173 1.930603 2.483080 3.078368 35 H 4.910995 2.738476 2.163866 1.091745 2.153379 36 H 8.161798 5.770143 5.884916 4.952567 5.661694 37 H 8.608448 6.547841 6.811029 6.305420 7.047640 38 H 10.071909 8.327706 8.545701 8.269217 8.869931 39 H 8.615420 7.278361 6.938647 7.076336 7.229020 40 H 6.857496 5.149424 4.634137 4.619145 4.804600 41 H 4.031753 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123267 5.431144 6.168451 6.055149 43 H 5.001496 5.062517 4.689727 5.088633 5.345510 44 H 2.721183 1.089682 2.184855 2.813648 4.225614 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078120 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512018 2.171325 1.091859 48 H 5.883801 4.244583 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533179 1.473584 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973100 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254476 5.762256 10.289559 6.767929 27 C 4.877449 7.243602 6.562391 10.531969 7.378783 28 C 6.127000 8.530917 7.911049 11.867730 8.756124 29 C 6.576007 8.989269 8.554289 12.911496 9.549888 30 C 5.870041 8.218754 7.962997 12.723882 9.093442 31 C 4.531298 6.861278 6.611913 11.480062 7.764793 32 H 6.783696 7.981218 7.079289 8.876242 7.159750 33 H 5.740071 7.647934 7.230398 11.273098 8.084910 34 H 2.442189 4.191639 3.177041 7.095485 3.782117 35 H 2.120322 4.266943 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597058 2.932725 37 H 4.820338 2.742073 2.723902 4.581659 2.158266 38 H 6.858929 5.066279 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148011 41 H 4.899970 7.146119 6.291425 9.776881 6.921493 42 H 7.639190 10.054554 9.629838 13.929528 10.619716 43 H 6.510717 8.774861 8.659405 13.612245 9.864808 44 H 3.388140 5.161095 5.010927 9.859683 6.123443 45 H 2.569077 3.955562 3.546953 8.106614 4.479223 46 H 2.769366 4.791862 4.198417 8.597303 5.102277 47 H 2.685191 4.464870 4.392064 9.447360 5.587817 48 H 3.436920 5.698833 5.407264 10.257760 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071568 9.026781 7.926126 6.719316 27 C 8.703323 9.610431 9.367394 8.153331 7.070783 28 C 10.083431 10.991883 10.726398 9.491412 8.431882 29 C 10.839677 11.847085 11.707865 10.528280 9.388227 30 C 10.316898 11.423183 11.445989 10.361338 9.133642 31 C 8.963301 10.092329 10.174555 9.141121 7.882810 32 H 7.927676 8.366053 8.089299 7.331465 6.835851 33 H 9.088187 10.046050 10.105988 9.215059 8.166684 34 H 5.106410 5.996907 5.840257 4.727601 3.540167 35 H 6.797110 8.065539 8.393977 7.543048 6.170793 36 H 2.929193 4.246257 5.260322 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264951 9.057816 8.683164 7.416199 6.434546 42 H 11.916412 12.913093 12.745511 11.545510 10.426894 43 H 11.040935 12.199303 12.305707 11.267755 10.007575 44 H 7.077506 8.229763 8.540689 7.772441 6.543845 45 H 5.410131 6.503506 6.798502 6.086582 4.905022 46 H 6.455400 7.444995 7.325261 6.172139 4.940553 47 H 6.782287 7.941014 8.096704 7.135045 5.821103 48 H 7.837360 8.942383 8.944916 7.837930 6.554815 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628198 5.615840 6.433774 7.194026 7.204632 33 H 3.163565 3.684462 4.089109 4.080285 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308982 8.319232 9.601307 10.029612 9.215252 37 H 8.331965 9.143321 10.509159 11.151463 10.504538 38 H 10.046891 10.631489 12.014680 12.839839 12.369456 39 H 8.150191 8.193480 9.479087 10.608555 10.582972 40 H 5.905606 6.140459 7.479537 8.485601 8.323459 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319659 3.649159 4.728185 5.434029 5.217849 47 H 4.008035 4.724404 5.634197 5.957532 5.405629 48 H 2.672065 3.194740 3.927615 4.237059 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469357 0.000000 33 H 3.109175 4.161250 0.000000 34 H 4.434734 5.019570 4.977576 0.000000 35 H 2.827615 7.126665 4.781730 3.484903 0.000000 36 H 7.860467 8.791779 8.575360 5.232221 5.211302 37 H 9.129077 8.388792 9.262201 5.634240 6.806504 38 H 11.023199 9.118677 10.880965 7.019133 8.931718 39 H 9.438509 7.378149 9.491145 5.013372 8.081846 40 H 7.131155 6.475490 7.588352 2.757641 5.632768 41 H 3.363394 5.280726 4.246641 3.182434 4.521077 42 H 3.383813 7.972766 4.844645 6.933305 6.052137 43 H 2.132467 7.990590 4.104383 6.554245 4.562394 44 H 2.799278 5.158582 2.679484 3.644378 2.562174 45 H 4.098630 4.601347 3.784795 2.558904 3.028503 46 H 4.242482 7.413632 6.256974 2.654886 3.060090 47 H 4.429263 8.595242 6.840408 3.883501 2.514430 48 H 3.070037 7.888281 5.749639 3.755758 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222069 8.816227 10.101228 7.353709 5.458260 42 H 11.090891 12.233726 13.911030 11.584800 9.504025 43 H 9.722466 11.144736 13.113693 11.542245 9.239800 44 H 6.056758 7.088070 9.033731 8.287233 6.107852 45 H 4.864033 5.513221 7.319441 6.656473 4.598524 46 H 5.799461 6.885688 8.469028 6.399350 4.061703 47 H 5.351875 6.962870 8.869217 7.554693 5.163824 48 H 6.692010 8.110931 9.929665 8.105583 5.719769 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973426 4.512976 0.000000 45 H 4.571468 7.186707 6.069028 1.770218 0.000000 46 H 3.490842 6.387826 6.051264 4.763355 4.411025 47 H 4.893583 6.870731 5.983911 4.909988 4.828805 48 H 3.557777 5.132192 4.545769 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598130448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000015 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 880. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 880. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1531. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000040 0.000000581 0.000000214 2 9 0.000000392 0.000001057 0.000000581 3 9 -0.000000286 0.000000435 -0.000000047 4 8 -0.000000166 -0.000000110 -0.000000183 5 7 0.000000954 -0.000000502 0.000000100 6 7 0.000000374 -0.000000233 0.000000459 7 7 0.000001249 -0.000000667 0.000000312 8 7 -0.000000167 -0.000000001 -0.000000111 9 7 -0.000000535 -0.000001990 -0.000001120 10 6 0.000000840 -0.000000758 0.000000184 11 6 0.000000606 0.000000274 0.000001110 12 6 0.000000425 0.000000051 0.000000311 13 6 -0.000000016 0.000000356 0.000000087 14 6 -0.000000197 0.000000422 0.000000081 15 6 -0.000000519 0.000000937 -0.000000017 16 6 0.000000108 0.000000582 0.000000114 17 6 -0.000000226 0.000000114 0.000000012 18 6 -0.000000118 0.000000089 -0.000000210 19 6 -0.000000356 -0.000001753 -0.000000838 20 6 -0.000000181 -0.000000605 -0.000000344 21 6 -0.000000118 -0.000000608 -0.000000349 22 6 -0.000000129 -0.000001143 -0.000000555 23 6 -0.000000387 -0.000001278 -0.000000775 24 6 -0.000000449 -0.000001113 -0.000000624 25 6 -0.000000576 -0.000000731 -0.000000564 26 6 0.000000013 0.000000524 0.000000331 27 6 -0.000000092 0.000000363 0.000000076 28 6 -0.000000180 0.000000587 0.000000148 29 6 0.000000053 0.000000967 0.000000309 30 6 0.000000178 0.000001088 0.000000552 31 6 0.000000062 0.000000938 0.000000489 32 1 0.000000915 -0.000001054 0.000000191 33 1 0.000000831 0.000000221 0.000000618 34 1 -0.000000142 -0.000000132 -0.000000112 35 1 -0.000000036 0.000000925 0.000000303 36 1 -0.000000059 0.000000140 0.000000011 37 1 -0.000000002 -0.000000531 -0.000000186 38 1 -0.000000091 -0.000001236 -0.000000510 39 1 -0.000000624 -0.000001264 -0.000000886 40 1 -0.000000499 -0.000000537 -0.000000605 41 1 -0.000000240 0.000000107 -0.000000144 42 1 -0.000000028 0.000001097 0.000000404 43 1 0.000000299 0.000001380 0.000000690 44 1 0.000000603 0.000000484 0.000000541 45 1 0.000000534 0.000000070 0.000000366 46 1 -0.000000691 0.000000512 -0.000000277 47 1 -0.000000717 0.000000970 -0.000000101 48 1 -0.000000569 0.000000978 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000059 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= -3.64D-11 DEPred=-3.38D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00256 0.00312 0.00373 0.00821 Eigenvalues --- 0.00953 0.01066 0.01359 0.01420 0.01643 Eigenvalues --- 0.01813 0.01889 0.02032 0.02119 0.02124 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02224 Eigenvalues --- 0.02237 0.02241 0.02244 0.02259 0.02264 Eigenvalues --- 0.02275 0.02297 0.02300 0.02326 0.02435 Eigenvalues --- 0.02466 0.02505 0.02592 0.03194 0.04393 Eigenvalues --- 0.04630 0.04942 0.05165 0.05456 0.05529 Eigenvalues --- 0.05607 0.05964 0.06508 0.06731 0.07010 Eigenvalues --- 0.07375 0.08384 0.08547 0.09588 0.12736 Eigenvalues --- 0.15368 0.15685 0.15753 0.15961 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16045 0.16075 0.16148 0.17006 0.17316 Eigenvalues --- 0.18796 0.19358 0.20788 0.22007 0.22042 Eigenvalues --- 0.22342 0.22973 0.23300 0.23321 0.23687 Eigenvalues --- 0.24043 0.24162 0.24565 0.24846 0.24989 Eigenvalues --- 0.24996 0.25141 0.25662 0.25851 0.26142 Eigenvalues --- 0.27559 0.29136 0.29607 0.30231 0.30586 Eigenvalues --- 0.31606 0.32939 0.34033 0.34588 0.34651 Eigenvalues --- 0.34709 0.34880 0.34998 0.35078 0.35488 Eigenvalues --- 0.35535 0.35571 0.35585 0.35614 0.35618 Eigenvalues --- 0.35787 0.35934 0.36055 0.36239 0.36352 Eigenvalues --- 0.38433 0.40488 0.40767 0.42293 0.42756 Eigenvalues --- 0.43300 0.43684 0.45690 0.46089 0.46752 Eigenvalues --- 0.46993 0.47205 0.47286 0.47462 0.47898 Eigenvalues --- 0.48248 0.48617 0.49844 0.50982 0.52257 Eigenvalues --- 0.52602 0.53164 0.54045 0.55746 0.60017 Eigenvalues --- 0.64619 0.66812 1.30624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.96027119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35535862D-03 Quartic linear search produced a step of -0.17223. Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 -0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 -0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 -0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 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 0.000010 0.000004 NO Predicted change in Energy=-1.103072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926446 6.673217 2 9 0 -1.990513 10.818679 2.821755 3 9 0 2.366492 9.377844 -0.055839 4 8 0 1.084619 8.418797 4.468694 5 7 0 1.126015 11.196775 5.089688 6 7 0 2.141831 10.917923 5.937947 7 7 0 2.704287 12.620375 4.567925 8 7 0 -0.492100 7.381576 6.489919 9 7 0 3.768872 4.254758 11.990737 10 6 0 3.060098 11.794849 5.586320 11 6 0 1.482626 12.211048 4.283778 12 6 0 -0.101958 10.427927 5.115414 13 6 0 -0.055171 9.191394 4.179110 14 6 0 -1.350967 8.338840 4.373504 15 6 0 -1.368151 7.117332 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193710 7.228996 8.033990 18 6 0 -0.874369 7.013048 7.765468 19 6 0 2.985227 4.722727 11.279103 20 6 0 0.121157 6.430271 8.682391 21 6 0 -0.114472 6.371689 10.060248 22 6 0 0.818125 5.810351 10.914302 23 6 0 2.013884 5.302228 10.397589 24 6 0 2.264546 5.362479 9.024177 25 6 0 1.322722 5.922991 8.178260 26 6 0 0.069150 9.649635 2.729420 27 6 0 1.178331 9.295795 1.965427 28 6 0 1.282406 9.735491 0.657632 29 6 0 0.319153 10.525745 0.057528 30 6 0 -0.792657 10.886025 0.808263 31 6 0 -0.894029 10.445754 2.114490 32 1 0 4.017891 11.846058 6.084982 33 1 0 0.829222 12.615811 3.524539 34 1 0 0.914571 7.975126 5.322578 35 1 0 -2.207737 8.973994 4.140202 36 1 0 -2.743961 7.003290 8.934621 37 1 0 -1.027621 6.782457 10.475261 38 1 0 0.628739 5.771021 11.980543 39 1 0 3.191954 4.968438 8.625185 40 1 0 1.511649 5.964411 7.112851 41 1 0 1.953733 8.678759 2.398041 42 1 0 0.439319 10.848504 -0.969365 43 1 0 -1.581467 11.502765 0.394730 44 1 0 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6.332022 9.531963 4.987424 5.952542 18 C 2.540095 6.337894 8.790237 4.084419 5.353961 19 C 8.187594 11.551856 12.269224 7.978404 9.147614 20 C 3.984893 7.619995 9.491384 4.757913 6.052834 21 C 4.699827 8.700060 10.841004 6.074039 7.037523 22 C 6.072425 9.922757 11.639091 6.958511 7.939426 23 C 6.758344 10.191158 11.225379 6.762273 7.981717 24 C 6.291583 9.292238 9.928758 5.611215 7.128497 25 C 4.977369 7.977308 8.990320 4.477346 6.114799 26 C 5.273266 2.370106 3.620679 2.360342 3.013548 27 C 6.427483 3.618570 2.346055 2.654101 3.657522 28 C 7.590124 4.070470 1.346178 4.036953 4.669360 29 C 7.835442 3.614045 2.349921 4.948086 5.140422 30 C 6.923295 2.343832 3.605760 4.796888 4.701964 31 C 5.609933 1.357046 4.059773 3.683189 3.673746 32 H 8.040537 6.914122 6.821207 4.791930 3.126520 33 H 6.811635 3.416796 5.066235 4.309477 2.133411 34 H 4.120413 4.772780 5.744829 0.977179 3.236968 35 H 2.847218 2.277795 6.220404 3.354960 4.117788 36 H 2.453749 7.245137 10.610543 6.050305 6.880810 37 H 4.423548 8.705998 11.364863 6.574041 7.288947 38 H 6.769142 10.780664 12.684772 7.977871 8.784644 39 H 7.115258 9.734634 9.771613 5.798470 7.453860 40 H 4.919224 7.364956 7.985762 3.632896 5.623125 41 H 6.569928 4.507313 2.584688 2.260651 3.777629 42 H 8.867060 4.503062 2.590630 5.991024 6.107779 43 H 7.359310 2.554553 4.506071 5.763337 5.428325 44 H 4.184227 2.295578 6.143221 3.359158 2.073843 45 H 3.537505 3.824171 6.767021 2.722675 2.043849 46 H 4.194064 4.642675 5.468911 2.622216 5.180112 47 H 3.433973 4.388664 6.570142 3.939314 5.960975 48 H 4.592929 3.472686 4.882113 3.366116 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430860 0.000000 9 N 9.147748 11.234547 7.628360 0.000000 10 C 1.317518 1.358390 5.736861 9.918261 0.000000 11 C 2.200682 1.319373 5.664839 11.310468 2.087643 12 C 2.439518 3.602997 3.364777 10.018054 3.476899 13 C 3.301701 4.418563 2.967522 10.000760 4.296872 14 C 4.615061 5.900376 2.476533 10.045631 5.733446 15 C 5.743267 6.937712 3.180563 10.374635 6.788139 16 C 4.727987 6.441566 1.300600 8.885655 5.997656 17 C 6.066176 8.066657 2.302805 7.749472 7.378387 18 C 5.261686 7.380595 1.381654 6.857168 6.564627 19 C 8.223121 10.367820 6.488264 1.157375 9.079003 20 C 5.635079 7.868848 2.467387 5.383664 6.855780 21 C 6.538541 8.783911 3.729575 4.825820 7.713922 22 C 7.252833 9.497923 4.874485 3.505066 8.320339 23 C 7.172225 9.381733 5.086603 2.591389 8.148435 24 C 6.356323 8.528107 4.254212 3.505784 7.336699 25 C 5.535277 7.732930 2.876030 4.827176 6.649462 26 C 4.024825 4.375997 4.427239 11.338635 4.659355 27 C 4.397790 4.489363 5.188988 11.516502 4.785100 28 C 5.478913 5.063072 6.534933 12.832000 5.629663 29 C 6.168897 5.515435 7.205524 13.915004 6.300075 30 C 5.909814 5.419562 6.682268 13.777844 6.204797 31 C 4.904918 4.867875 5.356781 12.554335 5.432198 32 H 2.098250 2.150949 6.358898 9.621216 1.081043 33 H 3.229598 2.145821 6.159268 12.256642 3.146701 34 H 3.247291 5.034970 1.921902 8.151842 4.388978 35 H 5.092101 6.132457 3.316681 10.937182 6.148053 36 H 6.940849 8.961200 3.345228 7.701381 8.237552 37 H 6.909032 9.105221 4.065548 5.629589 8.107729 38 H 8.080409 10.303808 5.830705 3.487061 9.115047 39 H 6.612139 8.674752 4.894370 3.488426 7.473418 40 H 5.129797 7.225019 2.532077 5.640190 6.222700 41 H 4.192872 4.561586 4.940471 10.718505 4.593385 42 H 7.114375 6.239487 8.278166 14.917361 7.123275 43 H 6.703152 6.085417 7.437892 14.684247 6.970081 44 H 3.265673 3.955738 4.074311 10.945478 4.121023 45 H 2.526177 4.182537 2.756110 9.189943 3.750476 46 H 5.640560 6.967663 3.005566 9.657182 6.670418 47 H 6.641358 7.925724 3.474136 10.553537 7.747650 48 H 6.090946 6.952277 4.187134 11.338846 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799093 2.544551 1.563242 0.000000 15 C 5.897321 3.918864 2.562479 1.535149 0.000000 16 C 5.462287 2.976792 2.526440 1.506924 2.481680 17 C 7.238810 4.809019 4.825397 3.916775 4.665151 18 C 6.685566 4.390991 4.275306 3.672912 4.351011 19 C 10.356995 8.948245 8.923167 8.919986 9.277803 20 C 7.390451 5.362308 5.285303 4.937234 5.489323 21 C 8.367583 6.395671 6.522426 6.143098 6.775305 22 C 9.239823 7.469649 7.586627 7.340316 7.892784 23 C 9.240818 7.658391 7.620767 7.538755 7.942771 24 C 8.365745 6.821842 6.596693 6.599956 6.885952 25 C 7.398123 5.630736 5.345489 5.240335 5.575135 26 C 3.312821 2.515549 1.525465 2.537307 2.998127 27 C 3.737118 3.583753 2.536301 3.621042 3.662776 28 C 4.395157 4.718872 3.806043 4.763716 4.652211 29 C 4.696286 5.076329 4.348339 5.118546 5.092276 30 C 4.360252 4.386168 3.844252 4.417104 4.634698 31 C 3.670226 3.103746 2.557295 3.122663 3.615289 32 H 3.131313 4.463666 5.222013 6.637346 7.638456 33 H 1.080377 2.860912 3.596838 4.875085 5.921844 34 H 4.398275 2.663171 1.930603 2.483081 3.078367 35 H 4.910999 2.738478 2.163866 1.091745 2.153379 36 H 8.161809 5.770153 5.884920 4.952566 5.661688 37 H 8.608450 6.547844 6.811032 6.305420 7.047639 38 H 10.071904 8.327705 8.545703 8.269217 8.869931 39 H 8.615394 7.278349 6.938643 7.076336 7.229025 40 H 6.857475 5.149413 4.634132 4.619145 4.804605 41 H 4.031750 3.830088 2.733258 3.865106 3.816625 42 H 5.526348 6.123267 5.431144 6.168451 6.055148 43 H 5.001502 5.062517 4.689728 5.088634 5.345512 44 H 2.721184 1.089682 2.184856 2.813651 4.225617 45 H 3.297899 1.089290 2.176761 2.737405 4.183099 46 H 6.078120 4.222280 2.783734 2.169244 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883797 4.244581 2.834233 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196430 4.265791 1.434014 2.792276 24 C 5.542290 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289559 6.767929 27 C 4.877448 7.243602 6.562392 10.531970 7.378783 28 C 6.126999 8.530917 7.911049 11.867731 8.756125 29 C 6.576007 8.989270 8.554290 12.911496 9.549888 30 C 5.870042 8.218756 7.962997 12.723881 9.093442 31 C 4.531299 6.861281 6.611913 11.480061 7.764793 32 H 6.783691 7.981220 7.079281 8.876212 7.159735 33 H 5.740072 7.647944 7.230398 11.273083 8.084905 34 H 2.442190 4.191643 3.177044 7.095485 3.782118 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742073 2.723902 4.581659 2.158266 38 H 6.858929 5.066279 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291425 9.776883 6.921494 42 H 7.639190 10.054555 9.629839 13.929528 10.619717 43 H 6.510718 8.774864 8.659406 13.612244 9.864808 44 H 3.388143 5.161106 5.010929 9.859676 6.123442 45 H 2.569076 3.955570 3.546953 8.106606 4.479219 46 H 2.769362 4.791852 4.198412 8.597304 5.102275 47 H 2.685193 4.464867 4.392068 9.447371 5.587824 48 H 3.436920 5.698830 5.407263 10.257761 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071569 9.026780 7.926124 6.719314 27 C 8.703325 9.610434 9.367395 8.153330 7.070782 28 C 10.083433 10.991886 10.726399 9.491412 8.431882 29 C 10.839678 11.847086 11.707865 10.528280 9.388226 30 C 10.316899 11.423183 11.445988 10.361337 9.133641 31 C 8.963302 10.092329 10.174554 9.141119 7.882809 32 H 7.927665 8.366038 8.089272 7.331431 6.835823 33 H 9.088185 10.046044 10.105975 9.215042 8.166671 34 H 5.106413 5.996910 5.840258 4.727599 3.540165 35 H 6.797110 8.065539 8.393977 7.543048 6.170793 36 H 2.929193 4.246257 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057818 8.683165 7.416199 6.434545 42 H 11.916414 12.913094 12.745512 11.545510 10.426894 43 H 11.040935 12.199303 12.305706 11.267754 10.007574 44 H 7.077506 8.229761 8.540684 7.772433 6.543839 45 H 5.410130 6.503503 6.798495 6.086572 4.905013 46 H 6.455397 7.444993 7.325262 6.172141 4.940554 47 H 6.782292 7.941021 8.096714 7.135057 5.821114 48 H 7.837360 8.942383 8.944917 7.837931 6.554816 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615842 6.433778 7.194031 7.204637 33 H 3.163563 3.684457 4.089105 4.080284 3.605664 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045922 4.093914 36 H 7.308985 8.319233 9.601307 10.029613 9.215255 37 H 8.331967 9.143324 10.509161 11.151465 10.504539 38 H 10.046893 10.631492 12.014683 12.839841 12.369457 39 H 8.150188 8.193478 9.479086 10.608553 10.582969 40 H 5.905603 6.140456 7.479535 8.485600 8.323458 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974346 4.039221 45 H 3.460954 4.488628 5.708053 6.128961 5.423100 46 H 3.319664 3.649162 4.728190 5.434035 5.217856 47 H 4.008033 4.724399 5.634191 5.957528 5.405626 48 H 2.672061 3.194731 3.927607 4.237055 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469360 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434734 5.019558 4.977568 0.000000 35 H 2.827616 7.126665 4.781735 3.484904 0.000000 36 H 7.860470 8.791786 8.575373 5.232225 5.211302 37 H 9.129079 8.388790 9.262204 5.634244 6.806503 38 H 11.023200 9.118665 10.880962 7.019136 8.931717 39 H 9.438506 7.378106 9.491123 5.013368 8.081845 40 H 7.131152 6.475456 7.588334 2.757636 5.632767 41 H 3.363394 5.280725 4.246635 3.182433 4.521075 42 H 3.383813 7.972772 4.844644 6.933304 6.052137 43 H 2.132467 7.990596 4.104388 6.554245 4.562395 44 H 2.799277 5.158583 2.679486 3.644378 2.562179 45 H 4.098630 4.601347 3.784796 2.558904 3.028503 46 H 4.242489 7.413625 6.256974 2.654887 3.060090 47 H 4.429261 8.595237 6.840407 3.883504 2.514428 48 H 3.070038 7.888272 5.749636 3.755754 2.473973 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222069 8.816231 10.101232 7.353707 5.458256 42 H 11.090892 12.233728 13.911032 11.584799 9.504024 43 H 9.722469 11.144737 13.113693 11.542243 9.239798 44 H 6.056771 7.088074 9.033731 8.287223 6.107844 45 H 4.864044 5.513224 7.319439 6.656460 4.598512 46 H 5.799449 6.885682 8.469025 6.399354 4.061707 47 H 5.351870 6.962872 8.869223 7.554707 5.163837 48 H 6.692006 8.110930 9.929665 8.105585 5.719770 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973425 4.512976 0.000000 45 H 4.571470 7.186707 6.069028 1.770219 0.000000 46 H 3.490843 6.387832 6.051272 4.763358 4.411024 47 H 4.893578 6.870726 5.983909 4.909990 4.828806 48 H 3.557765 5.132189 4.545773 4.418213 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599936376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000039 0.000000614 0.000000158 2 9 0.000000387 0.000001048 0.000000625 3 9 -0.000000273 0.000000441 -0.000000056 4 8 -0.000000110 -0.000000107 -0.000000065 5 7 0.000000648 0.000000049 0.000000525 6 7 0.000000791 -0.000000722 0.000000046 7 7 0.000000841 -0.000000210 0.000000771 8 7 -0.000000206 0.000000031 -0.000000107 9 7 -0.000000455 -0.000002066 -0.000001050 10 6 0.000000888 -0.000000778 0.000000296 11 6 0.000000948 -0.000000319 0.000000264 12 6 0.000000337 0.000000120 0.000000421 13 6 0.000000078 0.000000404 0.000000122 14 6 -0.000000180 0.000000532 0.000000116 15 6 -0.000000569 0.000000811 -0.000000065 16 6 -0.000000216 0.000000469 0.000000009 17 6 -0.000000102 0.000000279 0.000000044 18 6 -0.000000168 -0.000000130 -0.000000158 19 6 -0.000000549 -0.000001616 -0.000001012 20 6 -0.000000212 -0.000000530 -0.000000334 21 6 -0.000000122 -0.000000694 -0.000000320 22 6 -0.000000061 -0.000001115 -0.000000559 23 6 -0.000000356 -0.000001307 -0.000000725 24 6 -0.000000498 -0.000001164 -0.000000617 25 6 -0.000000401 -0.000000725 -0.000000531 26 6 0.000000064 0.000000591 0.000000262 27 6 -0.000000123 0.000000413 0.000000043 28 6 -0.000000181 0.000000585 0.000000189 29 6 0.000000026 0.000000964 0.000000321 30 6 0.000000173 0.000001084 0.000000518 31 6 0.000000135 0.000000854 0.000000502 32 1 0.000000902 -0.000001024 0.000000246 33 1 0.000000864 0.000000195 0.000000665 34 1 -0.000000143 -0.000000098 -0.000000124 35 1 0.000000006 0.000000948 0.000000327 36 1 -0.000000044 0.000000192 0.000000039 37 1 0.000000019 -0.000000492 -0.000000179 38 1 -0.000000090 -0.000001199 -0.000000523 39 1 -0.000000647 -0.000001302 -0.000000901 40 1 -0.000000517 -0.000000602 -0.000000582 41 1 -0.000000245 0.000000138 -0.000000139 42 1 -0.000000020 0.000001105 0.000000399 43 1 0.000000286 0.000001382 0.000000691 44 1 0.000000578 0.000000417 0.000000530 45 1 0.000000473 0.000000063 0.000000340 46 1 -0.000000708 0.000000543 -0.000000318 47 1 -0.000000697 0.000000969 -0.000000081 48 1 -0.000000592 0.000000963 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000596 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 0.000000061 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= 4.27D-11 DEPred=-1.10D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00229 0.00294 0.00370 0.00375 0.00817 Eigenvalues --- 0.00954 0.01029 0.01368 0.01405 0.01638 Eigenvalues --- 0.01813 0.01890 0.02029 0.02118 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02214 0.02224 Eigenvalues --- 0.02238 0.02239 0.02244 0.02259 0.02264 Eigenvalues --- 0.02275 0.02297 0.02299 0.02325 0.02408 Eigenvalues --- 0.02471 0.02514 0.02620 0.03202 0.04390 Eigenvalues --- 0.04626 0.04935 0.05167 0.05412 0.05519 Eigenvalues --- 0.05604 0.05971 0.06374 0.06731 0.06956 Eigenvalues --- 0.07421 0.08374 0.08551 0.09569 0.12702 Eigenvalues --- 0.15123 0.15657 0.15737 0.15961 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16044 0.16055 0.16149 0.16973 0.17294 Eigenvalues --- 0.18780 0.19347 0.20865 0.22034 0.22136 Eigenvalues --- 0.22365 0.22986 0.23230 0.23325 0.23680 Eigenvalues --- 0.23919 0.24153 0.24554 0.24835 0.24989 Eigenvalues --- 0.24995 0.25141 0.25692 0.25850 0.26164 Eigenvalues --- 0.27497 0.29089 0.29585 0.30219 0.30576 Eigenvalues --- 0.31554 0.32948 0.34023 0.34578 0.34645 Eigenvalues --- 0.34708 0.34876 0.34983 0.35076 0.35491 Eigenvalues --- 0.35535 0.35570 0.35586 0.35607 0.35623 Eigenvalues --- 0.35788 0.35929 0.36062 0.36243 0.36368 Eigenvalues --- 0.38431 0.40479 0.40677 0.42326 0.42744 Eigenvalues --- 0.43257 0.43633 0.45671 0.46093 0.46737 Eigenvalues --- 0.47002 0.47164 0.47275 0.47461 0.47823 Eigenvalues --- 0.48237 0.48614 0.49669 0.51008 0.52148 Eigenvalues --- 0.52595 0.53141 0.54042 0.55734 0.59989 Eigenvalues --- 0.64513 0.66779 1.30682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.39571764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29123743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 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-0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000028 0.000004 NO Predicted change in Energy=-1.893034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977870 7.926485 6.673232 2 9 0 -1.990512 10.818664 2.821747 3 9 0 2.366512 9.377848 -0.055829 4 8 0 1.084626 8.418799 4.468700 5 7 0 1.126005 11.196791 5.089677 6 7 0 2.141837 10.917946 5.937919 7 7 0 2.704242 12.620433 4.567920 8 7 0 -0.492098 7.381570 6.489920 9 7 0 3.768853 4.254700 11.990726 10 6 0 3.060081 11.794897 5.586297 11 6 0 1.482587 12.211082 4.283777 12 6 0 -0.101958 10.427928 5.115413 13 6 0 -0.055164 9.191393 4.179112 14 6 0 -1.350959 8.338836 4.373506 15 6 0 -1.368139 7.117324 3.443832 16 6 0 -1.477969 7.879397 5.803053 17 6 0 -2.193698 7.229032 8.034005 18 6 0 -0.874364 7.013058 7.765475 19 6 0 2.985213 4.722681 11.279095 20 6 0 0.121158 6.430268 8.682394 21 6 0 -0.114460 6.371701 10.060254 22 6 0 0.818132 5.810350 10.914304 23 6 0 2.013875 5.302198 10.397585 24 6 0 2.264527 5.362432 9.024170 25 6 0 1.322708 5.922958 8.178257 26 6 0 0.069158 9.649630 2.729421 27 6 0 1.178344 9.295795 1.965432 28 6 0 1.282421 9.735488 0.657637 29 6 0 0.319164 10.525735 0.057527 30 6 0 -0.792650 10.886009 0.808257 31 6 0 -0.894024 10.445741 2.114486 32 1 0 4.017878 11.846119 6.084950 33 1 0 0.829166 12.615844 3.524552 34 1 0 0.914575 7.975126 5.322583 35 1 0 -2.207730 8.973988 4.140199 36 1 0 -2.743948 7.003343 8.934642 37 1 0 -1.027598 6.782492 10.475272 38 1 0 0.628754 5.771033 11.980547 39 1 0 3.191923 4.968368 8.625174 40 1 0 1.511627 5.964366 7.112846 41 1 0 1.953749 8.678767 2.398051 42 1 0 0.439331 10.848491 -0.969366 43 1 0 -1.581463 11.502743 0.394721 44 1 0 -0.929563 11.081278 4.840438 45 1 0 -0.240737 10.104610 6.146314 46 1 0 -0.485581 6.499235 3.616800 47 1 0 -2.258738 6.512932 3.627408 48 1 0 -1.376586 7.427106 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916657 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648249 4.234180 4.799414 0.000000 5 N 5.481272 3.872875 5.596753 2.846852 0.000000 6 N 5.975025 5.176552 6.192527 3.085779 1.352474 7 N 7.664978 5.323176 5.657514 4.504079 2.188566 8 N 2.551392 5.245413 7.416442 2.765363 4.374340 9 N 9.342163 12.661993 13.165587 9.006978 10.139120 10 C 7.252785 5.839885 6.177115 4.068106 2.084469 11 C 6.630457 4.017310 5.257444 3.817589 1.343657 12 C 4.117632 2.996700 5.825612 2.421326 1.449036 13 C 4.045101 2.869847 4.882008 1.407084 2.499182 14 C 2.847036 2.994416 5.875215 2.438756 3.849176 15 C 3.697973 3.804505 5.595106 2.959772 5.056838 16 C 1.734685 4.217840 7.166023 2.939106 4.277229 17 C 1.718449 6.332012 9.531964 4.987420 5.952530 18 C 2.540095 6.337891 8.790239 4.084418 5.353970 19 C 8.187594 11.551865 12.269224 7.978408 9.147658 20 C 3.984893 7.619997 9.491384 4.757913 6.052856 21 C 4.699828 8.700059 10.841000 6.074034 7.037534 22 C 6.072425 9.922760 11.639087 6.958508 7.939446 23 C 6.758344 10.191165 11.225379 6.762276 7.981756 24 C 6.291582 9.292248 9.928764 5.611225 7.128549 25 C 4.977368 7.977315 8.990326 4.477356 6.114845 26 C 5.273259 2.370106 3.620679 2.360342 3.013543 27 C 6.427481 3.618570 2.346055 2.654102 3.657516 28 C 7.590123 4.070470 1.346177 4.036954 4.669352 29 C 7.835438 3.614045 2.349921 4.948087 5.140412 30 C 6.923287 2.343832 3.605760 4.796889 4.701954 31 C 5.609923 1.357046 4.059773 3.683189 3.673738 32 H 8.040529 6.914109 6.821183 4.791946 3.126520 33 H 6.811594 3.416779 5.066279 4.309509 2.133411 34 H 4.120407 4.772779 5.744830 0.977179 3.236985 35 H 2.847216 2.277790 6.220405 3.354960 4.117784 36 H 2.453749 7.245124 10.610544 6.050300 6.880792 37 H 4.423549 8.705994 11.364855 6.574031 7.288942 38 H 6.769143 10.780665 12.684765 7.977864 8.784657 39 H 7.115257 9.734647 9.771623 5.798486 7.453925 40 H 4.919223 7.364965 7.985774 3.632915 5.623183 41 H 6.569930 4.507313 2.584688 2.260652 3.777626 42 H 8.867057 4.503062 2.590630 5.991025 6.107768 43 H 7.359299 2.554553 4.506071 5.763337 5.428315 44 H 4.184186 2.295582 6.143225 3.359158 2.073842 45 H 3.537481 3.824178 6.767017 2.722671 2.043851 46 H 4.194082 4.642671 5.468917 2.622215 5.180117 47 H 3.433996 4.388663 6.570153 3.939313 5.960977 48 H 4.592941 3.472683 4.882126 3.366119 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443903 6.430891 0.000000 9 N 9.147814 11.234631 7.628360 0.000000 10 C 1.317518 1.358390 5.736895 9.918349 0.000000 11 C 2.200682 1.319373 5.664860 11.310530 2.087643 12 C 2.439519 3.602997 3.364785 10.018076 3.476899 13 C 3.301697 4.418575 2.967525 10.000768 4.296877 14 C 4.615064 5.900383 2.476532 10.045630 5.733454 15 C 5.743268 6.937728 3.180554 10.374618 6.788150 16 C 4.727998 6.441573 1.300600 8.885655 5.997668 17 C 6.066179 8.066646 2.302805 7.749472 7.378387 18 C 5.261708 7.380612 1.381654 6.857168 6.564652 19 C 8.223183 10.367898 6.488264 1.157375 9.079085 20 C 5.635116 7.868885 2.467387 5.383664 6.855824 21 C 6.538567 8.783932 3.729575 4.825820 7.713952 22 C 7.252870 9.497959 4.874485 3.505066 8.320384 23 C 7.172281 9.381800 5.086603 2.591389 8.148508 24 C 6.356393 8.528194 4.254212 3.505784 7.336790 25 C 5.535339 7.733003 2.876030 4.827176 6.649540 26 C 4.024808 4.376004 4.427241 11.338641 4.659349 27 C 4.397765 4.489378 5.188991 11.516505 4.785092 28 C 5.478885 5.063081 6.534935 12.832002 5.629647 29 C 6.168871 5.515432 7.205526 13.915008 6.300055 30 C 5.909794 5.419552 6.682269 13.777851 6.204779 31 C 4.904903 4.867868 5.356782 12.554343 5.432185 32 H 2.098250 2.150949 6.358937 9.621322 1.081043 33 H 3.229598 2.145821 6.159284 12.256696 3.146701 34 H 3.247306 5.035007 1.921904 8.151846 4.389008 35 H 5.092102 6.132452 3.316682 10.937184 6.148053 36 H 6.940847 8.961180 3.345228 7.701381 8.237545 37 H 6.909042 9.105218 4.065548 5.629589 8.107737 38 H 8.080438 10.303833 5.830705 3.487061 9.115082 39 H 6.612223 8.674862 4.894370 3.488425 7.473530 40 H 5.129870 7.225109 2.532077 5.640190 6.222793 41 H 4.192847 4.561612 4.940474 10.718506 4.593381 42 H 7.114347 6.239482 8.278167 14.917365 7.123253 43 H 6.703134 6.085400 7.437893 14.684255 6.970061 44 H 3.265676 3.955731 4.074311 10.945496 4.121021 45 H 2.526183 4.182535 2.756120 9.189962 3.750478 46 H 5.640561 6.967687 3.005557 9.657161 6.670433 47 H 6.641360 7.925737 3.474122 10.553509 7.747660 48 H 6.090945 6.952294 4.187127 11.338830 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390304 1.551730 0.000000 14 C 4.799097 2.544550 1.563242 0.000000 15 C 5.897332 3.918864 2.562480 1.535149 0.000000 16 C 5.462288 2.976788 2.526438 1.506924 2.481681 17 C 7.238792 4.809001 4.825390 3.916775 4.665160 18 C 6.685574 4.390988 4.275304 3.672912 4.351009 19 C 10.357051 8.948265 8.923174 8.919984 9.277787 20 C 7.390476 5.362315 5.285305 4.937233 5.489315 21 C 8.367594 6.395669 6.522423 6.143098 6.775301 22 C 9.239846 7.469654 7.586627 7.340315 7.892776 23 C 9.240866 7.658408 7.620772 7.538754 7.942757 24 C 8.365809 6.821868 6.596703 6.599954 6.885933 25 C 7.398178 5.630758 5.345499 5.240333 5.575119 26 C 3.312830 2.515549 1.525465 2.537308 2.998130 27 C 3.737136 3.583752 2.536301 3.621045 3.662783 28 C 4.395170 4.718871 3.806043 4.763718 4.652218 29 C 4.696290 5.076329 4.348339 5.118546 5.092280 30 C 4.360248 4.386169 3.844252 4.417103 4.634699 31 C 3.670223 3.103747 2.557295 3.122661 3.615288 32 H 3.131313 4.463667 5.222017 6.637355 7.638467 33 H 1.080377 2.860910 3.596853 4.875086 5.921857 34 H 4.398304 2.663174 1.930603 2.483078 3.078362 35 H 4.910991 2.738477 2.163866 1.091745 2.153379 36 H 8.161783 5.770130 5.884912 4.952567 5.661699 37 H 8.608440 6.547832 6.811025 6.305419 7.047639 38 H 10.071918 8.327705 8.545700 8.269216 8.869925 39 H 8.615478 7.278384 6.938658 7.076334 7.229002 40 H 6.857546 5.149444 4.634148 4.619144 4.804584 41 H 4.031775 3.830085 2.733258 3.865110 3.816635 42 H 5.526350 6.123267 5.431144 6.168451 6.055153 43 H 5.001490 5.062519 4.689728 5.088632 5.345511 44 H 2.721176 1.089682 2.184855 2.813643 4.225611 45 H 3.297896 1.089290 2.176761 2.737408 4.183100 46 H 6.078137 4.222279 2.783733 2.169244 1.091266 47 H 6.848157 4.710950 3.512018 2.171325 1.091859 48 H 5.883810 4.244583 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027199 2.500961 3.716560 1.399087 22 C 5.973100 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542290 4.933599 3.763178 2.452214 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254473 5.762255 10.289564 6.767931 27 C 4.877450 7.243601 6.562392 10.531973 7.378785 28 C 6.127000 8.530917 7.911049 11.867734 8.756126 29 C 6.576006 8.989267 8.554289 12.911500 9.549889 30 C 5.870040 8.218750 7.962996 12.723887 9.093443 31 C 4.531296 6.861274 6.611912 11.480068 7.764795 32 H 6.783707 7.981227 7.079313 8.876311 7.159789 33 H 5.740067 7.647916 7.230398 11.273131 8.084922 34 H 2.442188 4.191638 3.177042 7.095489 3.782119 35 H 2.120322 4.266943 4.331944 9.798168 5.703137 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742074 2.723902 4.581659 2.158266 38 H 6.858929 5.066279 4.644224 2.672822 3.401479 39 H 6.184363 5.870690 4.631903 2.673273 3.401474 40 H 3.784254 4.022108 2.686751 4.590302 2.148010 41 H 4.899971 7.146120 6.291426 9.776885 6.921496 42 H 7.639190 10.054552 9.629838 13.929532 10.619717 43 H 6.510715 8.774856 8.659404 13.612251 9.864809 44 H 3.388129 5.161076 5.010918 9.859692 6.123441 45 H 2.569075 3.955551 3.546951 8.106624 4.479225 46 H 2.769365 4.791865 4.198412 8.597285 5.102267 47 H 2.685193 4.464878 4.392063 9.447345 5.587810 48 H 3.436920 5.698836 5.407261 10.257746 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071568 9.026785 7.926133 6.719322 27 C 8.703322 9.610431 9.367397 8.153338 7.070789 28 C 10.083429 10.991883 10.726401 9.491419 8.431888 29 C 10.839676 11.847085 11.707868 10.528286 9.388232 30 C 10.316897 11.423183 11.445993 10.361345 9.133647 31 C 8.963300 10.092330 10.174559 9.141127 7.882816 32 H 7.927705 8.366094 8.089360 7.331538 6.835913 33 H 9.088188 10.046059 10.106015 9.215099 8.166717 34 H 5.106409 5.996907 5.840261 4.727609 3.540175 35 H 6.797112 8.065541 8.393979 7.543049 6.170793 36 H 2.929194 4.246258 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264950 9.057815 8.683166 7.416206 6.434553 42 H 11.916411 12.913093 12.745514 11.545516 10.426900 43 H 11.040934 12.199304 12.305711 11.267762 10.007579 44 H 7.077498 8.229760 8.540695 7.772452 6.543853 45 H 5.410128 6.503506 6.798511 6.086596 4.905035 46 H 6.455392 7.444984 7.325245 6.172119 4.940535 47 H 6.782284 7.941008 8.096691 7.135027 5.821087 48 H 7.837356 8.942376 8.944904 7.837915 6.554802 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628190 5.615828 6.433756 7.194006 7.204615 33 H 3.163585 3.684495 4.089143 4.080309 3.605672 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762427 4.037161 4.988915 5.045921 4.093911 36 H 7.308979 8.319231 9.601306 10.029610 9.215248 37 H 8.331960 9.143317 10.509154 11.151459 10.504533 38 H 10.046890 10.631487 12.014677 12.839838 12.369455 39 H 8.150201 8.193490 9.479097 10.608564 10.582981 40 H 5.905616 6.140469 7.479547 8.485610 8.323467 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987089 4.919334 4.974353 4.039228 45 H 3.460954 4.488624 5.708051 6.128961 5.423103 46 H 3.319665 3.649167 4.728194 5.434036 5.217854 47 H 4.008037 4.724408 5.634200 5.957534 5.405629 48 H 2.672067 3.194743 3.927618 4.237062 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109183 4.161250 0.000000 34 H 4.434733 5.019589 4.977597 0.000000 35 H 2.827612 7.126667 4.781723 3.484903 0.000000 36 H 7.860462 8.791787 8.575336 5.232220 5.211301 37 H 9.129073 8.388806 9.262185 5.634236 6.806506 38 H 11.023199 9.118711 10.880968 7.019131 8.931720 39 H 9.438519 7.378237 9.491198 5.013383 8.081846 40 H 7.131163 6.475560 7.588396 2.757656 5.632767 41 H 3.363394 5.280717 4.246677 3.182433 4.521077 42 H 3.383813 7.972743 4.844668 6.933304 6.052135 43 H 2.132467 7.990572 4.104384 6.554244 4.562391 44 H 2.799283 5.158582 2.679474 3.644377 2.562170 45 H 4.098633 4.601350 3.784789 2.558903 3.028509 46 H 4.242486 7.413641 6.256995 2.654880 3.060090 47 H 4.429262 8.595249 6.840414 3.883497 2.514429 48 H 3.070039 7.888281 5.749654 3.755752 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816223 10.101226 7.353719 5.458272 42 H 11.090889 12.233722 13.911028 11.584809 9.504033 43 H 9.722460 11.144732 13.113692 11.542254 9.239807 44 H 6.056736 7.088055 9.033726 8.287251 6.107866 45 H 4.864020 5.513211 7.319438 6.656492 4.598541 46 H 5.799465 6.885684 8.469018 6.399327 4.061681 47 H 5.351885 6.962874 8.869214 7.554670 5.163802 48 H 6.692015 8.110931 9.929659 8.105565 5.719752 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973432 4.512983 0.000000 45 H 4.571464 7.186707 6.069032 1.770218 0.000000 46 H 3.490851 6.387833 6.051269 4.763353 4.411023 47 H 4.893588 6.870734 5.983910 4.909983 4.828807 48 H 3.557779 5.132196 4.545772 4.418212 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724504 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592034420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000014 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000174 0.000000638 0.000000182 2 9 0.000000401 0.000001053 0.000000569 3 9 -0.000000218 0.000000397 -0.000000110 4 8 -0.000000076 -0.000000090 -0.000000052 5 7 0.000000763 -0.000000328 -0.000000027 6 7 0.000000449 -0.000000107 0.000000667 7 7 0.000001250 -0.000000630 0.000000362 8 7 -0.000000264 0.000000150 -0.000000132 9 7 -0.000000520 -0.000001973 -0.000001110 10 6 0.000000955 -0.000000913 0.000000152 11 6 0.000000507 0.000000113 0.000000975 12 6 0.000000488 -0.000000098 0.000000289 13 6 -0.000000128 0.000000560 0.000000040 14 6 -0.000000237 0.000000531 0.000000152 15 6 -0.000000524 0.000000907 -0.000000031 16 6 0.000000154 0.000000400 0.000000166 17 6 -0.000000172 0.000000087 -0.000000086 18 6 -0.000000098 -0.000000007 -0.000000185 19 6 -0.000000343 -0.000001789 -0.000000835 20 6 -0.000000227 -0.000000546 -0.000000277 21 6 -0.000000125 -0.000000634 -0.000000391 22 6 -0.000000115 -0.000001155 -0.000000551 23 6 -0.000000429 -0.000001245 -0.000000727 24 6 -0.000000464 -0.000001088 -0.000000709 25 6 -0.000000469 -0.000000785 -0.000000573 26 6 0.000000006 0.000000485 0.000000286 27 6 -0.000000086 0.000000368 0.000000036 28 6 -0.000000281 0.000000643 0.000000291 29 6 0.000000042 0.000000936 0.000000279 30 6 0.000000212 0.000001103 0.000000513 31 6 0.000000120 0.000000956 0.000000573 32 1 0.000000941 -0.000001070 0.000000187 33 1 0.000000860 0.000000246 0.000000619 34 1 -0.000000084 -0.000000178 -0.000000129 35 1 -0.000000032 0.000000890 0.000000320 36 1 -0.000000037 0.000000152 0.000000035 37 1 -0.000000002 -0.000000524 -0.000000189 38 1 -0.000000098 -0.000001225 -0.000000503 39 1 -0.000000614 -0.000001266 -0.000000887 40 1 -0.000000506 -0.000000539 -0.000000581 41 1 -0.000000253 0.000000104 -0.000000162 42 1 -0.000000030 0.000001099 0.000000409 43 1 0.000000288 0.000001387 0.000000698 44 1 0.000000616 0.000000484 0.000000524 45 1 0.000000524 0.000000035 0.000000343 46 1 -0.000000696 0.000000518 -0.000000281 47 1 -0.000000703 0.000000967 -0.000000106 48 1 -0.000000572 0.000000981 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000079 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= -5.46D-11 DEPred=-1.89D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00239 0.00259 0.00313 0.00378 0.00816 Eigenvalues --- 0.00947 0.01040 0.01378 0.01421 0.01641 Eigenvalues --- 0.01813 0.01888 0.02025 0.02118 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02214 0.02224 Eigenvalues --- 0.02238 0.02240 0.02244 0.02259 0.02265 Eigenvalues --- 0.02275 0.02298 0.02299 0.02327 0.02437 Eigenvalues --- 0.02488 0.02511 0.02701 0.03203 0.04388 Eigenvalues --- 0.04640 0.04949 0.05162 0.05453 0.05521 Eigenvalues --- 0.05606 0.05967 0.06555 0.06729 0.07019 Eigenvalues --- 0.07364 0.08392 0.08542 0.09561 0.12733 Eigenvalues --- 0.15254 0.15700 0.15722 0.15967 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16044 0.16058 0.16160 0.17079 0.17322 Eigenvalues --- 0.18787 0.19369 0.20690 0.22036 0.22116 Eigenvalues --- 0.22365 0.22987 0.23283 0.23328 0.23682 Eigenvalues --- 0.24029 0.24157 0.24550 0.24840 0.24989 Eigenvalues --- 0.24996 0.25139 0.25696 0.25852 0.26228 Eigenvalues --- 0.27628 0.29105 0.29574 0.30252 0.30563 Eigenvalues --- 0.31574 0.32954 0.34011 0.34570 0.34650 Eigenvalues --- 0.34708 0.34879 0.34973 0.35075 0.35490 Eigenvalues --- 0.35535 0.35570 0.35586 0.35605 0.35630 Eigenvalues --- 0.35787 0.35929 0.36070 0.36250 0.36385 Eigenvalues --- 0.38507 0.40495 0.40592 0.42324 0.42752 Eigenvalues --- 0.43312 0.43692 0.45789 0.46095 0.46726 Eigenvalues --- 0.47002 0.47093 0.47269 0.47445 0.47835 Eigenvalues --- 0.48252 0.48615 0.49561 0.51115 0.52120 Eigenvalues --- 0.52613 0.53132 0.54044 0.55770 0.60003 Eigenvalues --- 0.64717 0.66788 1.30821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.45227500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38507442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 -0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 -0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 -0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 -0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00001 -0.00001 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26883 0.00000 0.00000 -0.00002 -0.00002 1.26882 D6 -0.83883 -0.00000 0.00000 -0.00002 -0.00002 -0.83885 D7 -2.93753 -0.00000 0.00000 -0.00002 -0.00002 -2.93755 D8 0.00102 -0.00000 0.00000 -0.00001 -0.00001 0.00101 D9 3.11799 -0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 0.00000 0.00000 0.00001 0.00001 -0.00160 D11 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D12 -3.11587 0.00000 0.00000 0.00001 0.00001 -3.11586 D13 0.03465 0.00000 0.00000 0.00000 0.00000 0.03466 D14 -1.56072 -0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.58008 -0.00000 0.00000 -0.00001 -0.00001 2.58007 D16 0.54033 -0.00000 0.00000 -0.00001 -0.00001 0.54033 D17 1.55078 -0.00000 0.00000 -0.00001 -0.00001 1.55077 D18 -0.59161 0.00000 0.00000 -0.00001 -0.00001 -0.59162 D19 -2.63135 -0.00000 0.00000 -0.00001 -0.00001 -2.63136 D20 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00079 D23 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13518 D24 0.00142 -0.00000 0.00000 -0.00001 -0.00001 0.00141 D25 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D26 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00738 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01299 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D30 0.92557 -0.00000 0.00000 -0.00001 -0.00001 0.92556 D31 3.04083 -0.00000 0.00000 -0.00001 -0.00001 3.04082 D32 -1.12380 0.00000 0.00000 -0.00001 -0.00001 -1.12381 D33 3.05158 -0.00000 0.00000 -0.00001 -0.00001 3.05157 D34 -1.11634 -0.00000 0.00000 -0.00001 -0.00001 -1.11635 D35 1.00221 -0.00000 0.00000 -0.00001 -0.00001 1.00220 D36 -1.14127 0.00000 0.00000 -0.00001 -0.00001 -1.14128 D37 0.97399 0.00000 0.00000 -0.00001 -0.00001 0.97398 D38 3.09254 0.00000 0.00000 -0.00001 -0.00001 3.09254 D39 -1.05446 0.00000 0.00000 -0.00001 -0.00001 -1.05446 D40 1.07542 -0.00000 0.00000 -0.00001 -0.00001 1.07541 D41 3.14083 0.00000 0.00000 -0.00001 -0.00001 3.14082 D42 3.11902 -0.00000 0.00000 -0.00001 -0.00001 3.11901 D43 -1.03429 -0.00000 0.00000 -0.00001 -0.00001 -1.03430 D44 1.03112 0.00000 0.00000 -0.00001 -0.00001 1.03111 D45 1.00887 -0.00000 0.00000 -0.00001 -0.00001 1.00886 D46 3.13874 -0.00000 0.00000 -0.00001 -0.00001 3.13873 D47 -1.07903 0.00000 0.00000 -0.00001 -0.00001 -1.07904 D48 -0.01030 0.00000 0.00000 0.00000 0.00000 -0.01030 D49 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D50 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 D51 -1.05854 -0.00000 0.00000 0.00000 0.00000 -1.05854 D52 -2.10686 0.00000 0.00000 0.00000 0.00000 -2.10685 D53 1.05038 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00340 -0.00000 0.00000 -0.00000 -0.00000 1.00339 D55 3.09753 -0.00000 0.00000 -0.00000 -0.00000 3.09753 D56 -1.09500 -0.00000 0.00000 -0.00000 -0.00000 -1.09500 D57 -1.14062 -0.00000 0.00000 -0.00001 -0.00001 -1.14062 D58 0.95352 -0.00000 0.00000 -0.00001 -0.00001 0.95351 D59 3.04418 -0.00000 0.00000 -0.00001 -0.00001 3.04417 D60 3.08001 0.00000 0.00000 -0.00000 -0.00000 3.08000 D61 -1.10905 0.00000 0.00000 -0.00000 -0.00000 -1.10905 D62 0.98161 0.00000 0.00000 -0.00000 -0.00000 0.98161 D63 2.38636 0.00000 0.00000 0.00006 0.00006 2.38643 D64 -0.78650 0.00000 0.00000 0.00005 0.00005 -0.78645 D65 -1.74401 0.00000 0.00000 0.00006 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-0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.145935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977899 7.926402 6.673204 2 9 0 -1.990505 10.818694 2.821763 3 9 0 2.366484 9.377830 -0.055842 4 8 0 1.084612 8.418782 4.468689 5 7 0 1.126031 11.196763 5.089686 6 7 0 2.141855 10.917900 5.937933 7 7 0 2.704304 12.620363 4.567921 8 7 0 -0.492102 7.381585 6.489922 9 7 0 3.768884 4.254802 11.990751 10 6 0 3.060121 11.794826 5.586304 11 6 0 1.482637 12.211044 4.283784 12 6 0 -0.101946 10.427922 5.115418 13 6 0 -0.055172 9.191391 4.179111 14 6 0 -1.350974 8.338848 4.373507 15 6 0 -1.368178 7.117347 3.443818 16 6 0 -1.477980 7.879389 5.803049 17 6 0 -2.193723 7.228953 8.033977 18 6 0 -0.874375 7.013036 7.765464 19 6 0 2.985236 4.722761 11.279114 20 6 0 0.121155 6.430271 8.682390 21 6 0 -0.114489 6.371663 10.060244 22 6 0 0.818112 5.810337 10.914302 23 6 0 2.013889 5.302251 10.397596 24 6 0 2.264566 5.362527 9.024188 25 6 0 1.322738 5.923027 8.178267 26 6 0 0.069149 9.649634 2.729422 27 6 0 1.178326 9.295786 1.965426 28 6 0 1.282402 9.735484 0.657632 29 6 0 0.319154 10.525747 0.057531 30 6 0 -0.792652 10.886034 0.808269 31 6 0 -0.894025 10.445761 2.114495 32 1 0 4.017920 11.846025 6.084957 33 1 0 0.829227 12.615817 3.524556 34 1 0 0.914567 7.975121 5.322579 35 1 0 -2.207739 8.974014 4.140215 36 1 0 -2.743978 7.003227 8.934600 37 1 0 -1.027653 6.782403 10.475253 38 1 0 0.628713 5.770988 11.980540 39 1 0 3.191989 4.968515 8.625202 40 1 0 1.511678 5.964466 7.112861 41 1 0 1.953724 8.678744 2.398037 42 1 0 0.439320 10.848506 -0.969362 43 1 0 -1.581457 11.502781 0.394739 44 1 0 -0.929539 11.081288 4.840447 45 1 0 -0.240730 10.104602 6.146318 46 1 0 -0.485622 6.499248 3.616768 47 1 0 -2.258780 6.512961 3.627397 48 1 0 -1.376635 7.427142 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916696 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648261 4.234181 4.799411 0.000000 5 N 5.481335 3.872881 5.596757 2.846845 0.000000 6 N 5.975079 5.176558 6.192545 3.085779 1.352474 7 N 7.665045 5.323186 5.657501 4.504056 2.188566 8 N 2.551392 5.245409 7.416437 2.765356 4.374311 9 N 9.342164 12.661974 13.165581 9.006968 10.139042 10 C 7.252844 5.839893 6.177120 4.068092 2.084469 11 C 6.630526 4.017319 5.257436 3.817573 1.343657 12 C 4.117695 2.996700 5.825613 2.421327 1.449036 13 C 4.045124 2.869848 4.882008 1.407084 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849174 15 C 3.697933 3.804499 5.595096 2.959776 5.056836 16 C 1.734686 4.217850 7.166019 2.939106 4.277234 17 C 1.718449 6.332038 9.531963 4.987429 5.952573 18 C 2.540095 6.337899 8.790236 4.084419 5.353969 19 C 8.187594 11.551847 12.269219 7.978398 9.147587 20 C 3.984893 7.619995 9.491381 4.757910 6.052829 21 C 4.699827 8.700065 10.841008 6.074046 7.037537 22 C 6.072424 9.922759 11.639094 6.958515 7.939429 23 C 6.758344 10.191151 11.225374 6.762268 7.981696 24 C 6.291583 9.292226 9.928745 5.611200 7.128455 25 C 4.977370 7.977298 8.990307 4.477329 6.114762 26 C 5.273277 2.370106 3.620679 2.360341 3.013545 27 C 6.427488 3.618570 2.346055 2.654099 3.657520 28 C 7.590129 4.070470 1.346178 4.036952 4.669357 29 C 7.835451 3.614045 2.349921 4.948084 5.140418 30 C 6.923308 2.343832 3.605760 4.796887 4.701961 31 C 5.609949 1.357046 4.059773 3.683188 3.673744 32 H 8.040583 6.914117 6.821190 4.791932 3.126520 33 H 6.811667 3.416790 5.066257 4.309491 2.133411 34 H 4.120419 4.772780 5.744829 0.977179 3.236963 35 H 2.847221 2.277796 6.220409 3.354960 4.117783 36 H 2.453749 7.245156 10.610543 6.050312 6.880849 37 H 4.423546 8.706011 11.364874 6.574056 7.288981 38 H 6.769141 10.780669 12.684779 7.977880 8.784658 39 H 7.115258 9.734615 9.771593 5.798446 7.453799 40 H 4.919226 7.364939 7.985740 3.632864 5.623067 41 H 6.569930 4.507313 2.584688 2.260649 3.777627 42 H 8.867068 4.503062 2.590630 5.991022 6.107775 43 H 7.359325 2.554553 4.506071 5.763336 5.428321 44 H 4.184267 2.295581 6.143222 3.359158 2.073842 45 H 3.537550 3.824174 6.767019 2.722675 2.043850 46 H 4.194044 4.642663 5.468895 2.622216 5.180111 47 H 3.433932 4.388662 6.570143 3.939314 5.960975 48 H 4.592904 3.472671 4.882122 3.366128 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443866 6.430854 0.000000 9 N 9.147716 11.234516 7.628361 0.000000 10 C 1.317518 1.358389 5.736855 9.918228 0.000000 11 C 2.200682 1.319373 5.664831 11.310440 2.087643 12 C 2.439518 3.602997 3.364766 10.018030 3.476899 13 C 3.301699 4.418566 2.967516 10.000751 4.296873 14 C 4.615062 5.900377 2.476535 10.045635 5.733448 15 C 5.743269 6.937715 3.180579 10.374663 6.788143 16 C 4.727997 6.441574 1.300600 8.885655 5.997666 17 C 6.066215 8.066691 2.302805 7.749472 7.378426 18 C 5.261699 7.380605 1.381654 6.857168 6.564641 19 C 8.223092 10.367793 6.488265 1.157375 9.078975 20 C 5.635077 7.868847 2.467387 5.383664 6.855780 21 C 6.538563 8.783931 3.729576 4.825820 7.713947 22 C 7.252844 9.497932 4.874486 3.505066 8.320353 23 C 7.172202 9.381713 5.086604 2.591389 8.148415 24 C 6.356273 8.528064 4.254212 3.505784 7.336649 25 C 5.535233 7.732893 2.876030 4.827176 6.649421 26 C 4.024817 4.375997 4.427235 11.338627 4.659350 27 C 4.397779 4.489365 5.188985 11.516495 4.785093 28 C 5.478901 5.063072 6.534930 12.831993 5.629653 29 C 6.168886 5.515431 7.205522 13.914996 6.300064 30 C 5.909806 5.419555 6.682266 13.777836 6.204788 31 C 4.904912 4.867870 5.356778 12.554327 5.432192 32 H 2.098250 2.150949 6.358893 9.621180 1.081043 33 H 3.229598 2.145821 6.159260 12.256615 3.146701 34 H 3.247283 5.034971 1.921898 8.151835 4.388975 35 H 5.092097 6.132452 3.316679 10.937179 6.148049 36 H 6.940897 8.961243 3.345228 7.701381 8.237601 37 H 6.909080 9.105264 4.065549 5.629589 8.107780 38 H 8.080433 10.303831 5.830706 3.487061 9.115076 39 H 6.612063 8.674684 4.894369 3.488426 7.473340 40 H 5.129726 7.224959 2.532077 5.640190 6.222632 41 H 4.192860 4.561592 4.940467 10.718499 4.593379 42 H 7.114363 6.239481 8.278164 14.917354 7.123263 43 H 6.703144 6.085408 7.437890 14.684238 6.970072 44 H 3.265675 3.955734 4.074300 10.945452 4.121022 45 H 2.526181 4.182537 2.756097 9.189916 3.750479 46 H 5.640561 6.967665 3.005591 9.657222 6.670421 47 H 6.641359 7.925726 3.474148 10.553563 7.747652 48 H 6.090950 6.952283 4.187149 11.338878 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390297 1.551731 0.000000 14 C 4.799094 2.544550 1.563241 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976799 2.526441 1.506925 2.481680 17 C 7.238839 4.809045 4.825406 3.916775 4.665141 18 C 6.685573 4.390995 4.275307 3.672914 4.351017 19 C 10.356970 8.948223 8.923159 8.919989 9.277829 20 C 7.390447 5.362302 5.285300 4.937237 5.489338 21 C 8.367597 6.395678 6.522431 6.143101 6.775314 22 C 9.239827 7.469648 7.586629 7.340320 7.892798 23 C 9.240798 7.658373 7.620760 7.538758 7.942795 24 C 8.365706 6.821810 6.596677 6.599958 6.885982 25 C 7.398090 5.630706 5.345474 5.240337 5.575163 26 C 3.312825 2.515549 1.525465 2.537307 2.998123 27 C 3.737127 3.583752 2.536300 3.621042 3.662775 28 C 4.395164 4.718872 3.806043 4.763716 4.652208 29 C 4.696289 5.076329 4.348339 5.118545 5.092270 30 C 4.360252 4.386169 3.844252 4.417104 4.634690 31 C 3.670226 3.103747 2.557295 3.122662 3.615281 32 H 3.131313 4.463666 5.222012 6.637347 7.638459 33 H 1.080377 2.860910 3.596846 4.875085 5.921847 34 H 4.398277 2.663165 1.930602 2.483085 3.078383 35 H 4.910993 2.738474 2.163865 1.091745 2.153380 36 H 8.161846 5.770184 5.884931 4.952566 5.661673 37 H 8.608483 6.547867 6.811045 6.305422 7.047639 38 H 10.071919 8.327712 8.545709 8.269221 8.869942 39 H 8.615336 7.278304 6.938620 7.076338 7.229062 40 H 6.857423 5.149369 4.634107 4.619148 4.804641 41 H 4.031762 3.830086 2.733257 3.865106 3.816628 42 H 5.526351 6.123267 5.431144 6.168451 6.055142 43 H 5.001498 5.062518 4.689728 5.088634 5.345502 44 H 2.721179 1.089682 2.184856 2.813648 4.225613 45 H 3.297897 1.089290 2.176761 2.737405 4.183101 46 H 6.078121 4.222279 2.783729 2.169243 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716559 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452214 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869698 6.254485 5.762258 10.289552 6.767927 27 C 4.877448 7.243605 6.562391 10.531964 7.378781 28 C 6.126999 8.530920 7.911049 11.867725 8.756122 29 C 6.576008 8.989276 8.554290 12.911489 9.549886 30 C 5.870044 8.218765 7.963000 12.723874 9.093441 31 C 4.531302 6.861292 6.611916 11.480053 7.764792 32 H 6.783701 7.981262 7.079297 8.876181 7.159737 33 H 5.740077 7.647967 7.230402 11.273060 8.084900 34 H 2.442192 4.191647 3.177044 7.095479 3.782116 35 H 2.120322 4.266944 4.331942 9.798164 5.703133 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401473 40 H 3.784256 4.022110 2.686752 4.590301 2.148011 41 H 4.899966 7.146119 6.291423 9.776878 6.921491 42 H 7.639191 10.054560 9.629839 13.929522 10.619715 43 H 6.510721 8.774874 8.659409 13.612236 9.864807 44 H 3.388148 5.161131 5.010932 9.859653 6.123434 45 H 2.569085 3.955602 3.546959 8.106581 4.479211 46 H 2.769365 4.791848 4.198426 8.597343 5.102300 47 H 2.685187 4.464843 4.392067 9.447396 5.587834 48 H 3.436919 5.698819 5.407269 10.257791 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032420 9.071571 9.026774 7.926110 6.719301 27 C 8.703330 9.610436 9.367390 8.153317 7.070768 28 C 10.083438 10.991889 10.726394 9.491399 8.431869 29 C 10.839683 11.847089 11.707860 10.528267 9.388215 30 C 10.316904 11.423185 11.445982 10.361324 9.133630 31 C 8.963307 10.092332 10.174548 9.141106 7.882797 32 H 7.927695 8.366055 8.089251 7.331377 6.835778 33 H 9.088195 10.046045 10.105957 9.215008 8.166641 34 H 5.106418 5.996912 5.840252 4.727585 3.540149 35 H 6.797107 8.065536 8.393974 7.543046 6.170791 36 H 2.929191 4.246256 5.260322 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264959 9.057822 8.683160 7.416184 6.434530 42 H 11.916419 12.913097 12.745507 11.545498 10.426883 43 H 11.040940 12.199305 12.305700 11.267742 10.007563 44 H 7.077511 8.229758 8.540664 7.772401 6.543810 45 H 5.410137 6.503501 6.798474 6.086536 4.904979 46 H 6.455417 7.445019 7.325298 6.172184 4.940594 47 H 6.782291 7.941027 8.096735 7.135090 5.821144 48 H 7.837370 8.942400 8.944943 7.837964 6.554845 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628192 5.615830 6.433763 7.194016 7.204625 33 H 3.163574 3.684476 4.089125 4.080298 3.605670 34 H 3.200498 3.617209 4.999591 5.880556 5.636223 35 H 2.762431 4.037163 4.988919 5.045927 4.093918 36 H 7.308994 8.319236 9.601311 10.029621 9.215266 37 H 8.331980 9.143336 10.509173 11.151477 10.504551 38 H 10.046900 10.631500 12.014690 12.839848 12.369463 39 H 8.150167 8.193456 9.479065 10.608534 10.582950 40 H 5.905581 6.140432 7.479514 8.485581 8.323440 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319651 3.649148 4.728173 5.434016 5.217837 47 H 4.008033 4.724400 5.634192 5.957528 5.405625 48 H 2.672062 3.194740 3.927612 4.237052 3.851064 31 32 33 34 35 31 C 0.000000 32 H 6.469352 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019554 4.977573 0.000000 35 H 2.827619 7.126662 4.781729 3.484906 0.000000 36 H 7.860483 8.791839 8.575403 5.232230 5.211303 37 H 9.129091 8.388848 9.262230 5.634256 6.806501 38 H 11.023206 9.118701 10.880972 7.019142 8.931714 39 H 9.438487 7.378018 9.491073 5.013347 8.081843 40 H 7.131134 6.475382 7.588290 2.757605 5.632767 41 H 3.363394 5.280715 4.246655 3.182432 4.521078 42 H 3.383813 7.972755 4.844658 6.933305 6.052142 43 H 2.132467 7.990584 4.104388 6.554245 4.562399 44 H 2.799280 5.158583 2.679479 3.644373 2.562172 45 H 4.098631 4.601350 3.784792 2.558896 3.028499 46 H 4.242473 7.413627 6.256976 2.654905 3.060089 47 H 4.429260 8.595239 6.840410 3.883514 2.514432 48 H 3.070029 7.888278 5.749642 3.755775 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316925 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282634 4.951591 4.297980 0.000000 40 H 4.744298 4.292190 4.950894 2.470331 0.000000 41 H 8.222069 8.816242 10.101240 7.353684 5.458230 42 H 11.090898 12.233740 13.911039 11.584780 9.504005 43 H 9.722483 11.144749 13.113698 11.542224 9.239782 44 H 6.056803 7.088093 9.033735 8.287180 6.107804 45 H 4.864082 5.513250 7.319445 6.656411 4.598463 46 H 5.799440 6.885694 8.469048 6.399404 4.061756 47 H 5.351839 6.962858 8.869224 7.554749 5.163880 48 H 6.691990 8.110932 9.929678 8.105626 5.719807 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770218 0.000000 46 H 3.490834 6.387812 6.051253 4.763354 4.411028 47 H 4.893580 6.870726 5.983907 4.909988 4.828806 48 H 3.557780 5.132185 4.545759 4.418208 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299614 0.0724509 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597846755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000037 -0.000024 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 0.000000745 0.000000178 2 9 0.000000476 0.000000994 0.000000602 3 9 -0.000000251 0.000000436 -0.000000097 4 8 -0.000000105 -0.000000139 0.000000042 5 7 0.000000571 0.000000771 0.000000466 6 7 0.000000920 -0.000000748 0.000000081 7 7 0.000000482 0.000000179 0.000000701 8 7 -0.000000216 -0.000000000 0.000000149 9 7 -0.000000563 -0.000001997 -0.000001151 10 6 0.000000847 -0.000001309 0.000000452 11 6 0.000001320 -0.000000729 0.000000073 12 6 0.000000181 -0.000000277 0.000000490 13 6 0.000000297 0.000000766 0.000000036 14 6 -0.000000270 0.000000306 0.000000276 15 6 -0.000000371 0.000000875 -0.000000066 16 6 -0.000000307 0.000000506 -0.000000077 17 6 -0.000000194 0.000000276 -0.000000018 18 6 -0.000000048 -0.000000140 -0.000000435 19 6 -0.000000289 -0.000001768 -0.000000786 20 6 -0.000000221 -0.000000508 -0.000000166 21 6 -0.000000141 -0.000000679 -0.000000454 22 6 0.000000014 -0.000001130 -0.000000553 23 6 -0.000000582 -0.000001197 -0.000000728 24 6 -0.000000507 -0.000001116 -0.000000772 25 6 -0.000000305 -0.000000790 -0.000000525 26 6 -0.000000151 0.000000576 0.000000304 27 6 -0.000000015 0.000000427 -0.000000094 28 6 -0.000000179 0.000000518 0.000000375 29 6 -0.000000068 0.000001029 0.000000262 30 6 0.000000262 0.000001101 0.000000405 31 6 0.000000096 0.000000891 0.000000723 32 1 0.000000956 -0.000000949 0.000000242 33 1 0.000000884 0.000000168 0.000000729 34 1 -0.000000192 -0.000000101 -0.000000183 35 1 -0.000000077 0.000000924 0.000000288 36 1 -0.000000014 0.000000185 0.000000046 37 1 0.000000010 -0.000000498 -0.000000167 38 1 -0.000000089 -0.000001206 -0.000000509 39 1 -0.000000629 -0.000001329 -0.000000889 40 1 -0.000000549 -0.000000606 -0.000000554 41 1 -0.000000256 0.000000144 -0.000000176 42 1 -0.000000036 0.000001103 0.000000410 43 1 0.000000286 0.000001377 0.000000679 44 1 0.000000571 0.000000450 0.000000482 45 1 0.000000487 0.000000060 0.000000359 46 1 -0.000000783 0.000000517 -0.000000320 47 1 -0.000000757 0.000000933 -0.000000121 48 1 -0.000000589 0.000000962 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 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 0.000000392 RMS 0.000000092 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= 2.18D-11 DEPred=-4.15D-11 R=-5.26D-01 Trust test=-5.26D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00236 0.00288 0.00333 0.00371 0.00810 Eigenvalues --- 0.00939 0.01019 0.01387 0.01415 0.01639 Eigenvalues --- 0.01813 0.01888 0.02030 0.02118 0.02124 Eigenvalues --- 0.02176 0.02184 0.02212 0.02214 0.02224 Eigenvalues --- 0.02238 0.02239 0.02244 0.02260 0.02265 Eigenvalues --- 0.02275 0.02298 0.02299 0.02327 0.02425 Eigenvalues --- 0.02489 0.02515 0.02780 0.03212 0.04389 Eigenvalues --- 0.04645 0.04935 0.05167 0.05419 0.05519 Eigenvalues --- 0.05605 0.05979 0.06429 0.06731 0.06985 Eigenvalues --- 0.07397 0.08393 0.08550 0.09547 0.12733 Eigenvalues --- 0.15136 0.15709 0.15726 0.15966 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16041 0.16060 0.16172 0.17058 0.17304 Eigenvalues --- 0.18776 0.19358 0.20784 0.22036 0.22124 Eigenvalues --- 0.22358 0.22990 0.23261 0.23334 0.23682 Eigenvalues --- 0.23987 0.24163 0.24552 0.24832 0.24989 Eigenvalues --- 0.24995 0.25136 0.25734 0.25855 0.26249 Eigenvalues --- 0.27596 0.29066 0.29562 0.30231 0.30630 Eigenvalues --- 0.31572 0.32965 0.34014 0.34563 0.34647 Eigenvalues --- 0.34708 0.34896 0.34969 0.35072 0.35491 Eigenvalues --- 0.35534 0.35569 0.35586 0.35603 0.35637 Eigenvalues --- 0.35790 0.35926 0.36067 0.36252 0.36398 Eigenvalues --- 0.38547 0.40487 0.40571 0.42341 0.42750 Eigenvalues --- 0.43247 0.43630 0.45739 0.46097 0.46793 Eigenvalues --- 0.47018 0.47035 0.47264 0.47456 0.47878 Eigenvalues --- 0.48248 0.48625 0.49549 0.51177 0.52068 Eigenvalues --- 0.52608 0.53149 0.54033 0.55759 0.60011 Eigenvalues --- 0.64608 0.66808 1.30831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.53516053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35745725D-03 Quartic linear search produced a step of -0.68430. Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 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0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.527167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977878 7.926465 6.673225 2 9 0 -1.990511 10.818674 2.821753 3 9 0 2.366502 9.377844 -0.055832 4 8 0 1.084623 8.418798 4.468699 5 7 0 1.126009 11.196786 5.089680 6 7 0 2.141838 10.917938 5.937926 7 7 0 2.704262 12.620407 4.567912 8 7 0 -0.492099 7.381573 6.489921 9 7 0 3.768862 4.254729 11.990732 10 6 0 3.060091 11.794876 5.586296 11 6 0 1.482602 12.211069 4.283774 12 6 0 -0.101957 10.427929 5.115415 13 6 0 -0.055167 9.191395 4.179113 14 6 0 -1.350962 8.338839 4.373507 15 6 0 -1.368142 7.117328 3.443830 16 6 0 -1.477972 7.879396 5.803052 17 6 0 -2.193706 7.229011 8.033997 18 6 0 -0.874367 7.013051 7.765471 19 6 0 2.985219 4.722703 11.279100 20 6 0 0.121156 6.430268 8.682393 21 6 0 -0.114468 6.371692 10.060251 22 6 0 0.818126 5.810348 10.914303 23 6 0 2.013878 5.302211 10.397588 24 6 0 2.264535 5.362455 9.024174 25 6 0 1.322714 5.922973 8.178259 26 6 0 0.069155 9.649633 2.729422 27 6 0 1.178338 9.295795 1.965431 28 6 0 1.282414 9.735488 0.657636 29 6 0 0.319160 10.525740 0.057529 30 6 0 -0.792652 10.886019 0.808262 31 6 0 -0.894025 10.445749 2.114490 32 1 0 4.017890 11.846090 6.084948 33 1 0 0.829186 12.615832 3.524546 34 1 0 0.914573 7.975126 5.322582 35 1 0 -2.207733 8.973991 4.140200 36 1 0 -2.743957 7.003311 8.934630 37 1 0 -1.027612 6.782470 10.475266 38 1 0 0.628743 5.771023 11.980545 39 1 0 3.191938 4.968404 8.625180 40 1 0 1.511638 5.964389 7.112849 41 1 0 1.953741 8.678762 2.398047 42 1 0 0.439327 10.848497 -0.969364 43 1 0 -1.581462 11.502756 0.394727 44 1 0 -0.929559 11.081282 4.840442 45 1 0 -0.240736 10.104610 6.146317 46 1 0 -0.485585 6.499238 3.616799 47 1 0 -2.258742 6.512937 3.627404 48 1 0 -1.376588 7.427112 2.397531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648251 4.234180 4.799413 0.000000 5 N 5.481287 3.872875 5.596755 2.846848 0.000000 6 N 5.975037 5.176552 6.192536 3.085779 1.352474 7 N 7.664995 5.323176 5.657501 4.504064 2.188566 8 N 2.551392 5.245413 7.416440 2.765362 4.374334 9 N 9.342164 12.661988 13.165585 9.006975 10.139100 10 C 7.252799 5.839884 6.177113 4.068095 2.084469 11 C 6.630474 4.017310 5.257436 3.817578 1.343656 12 C 4.117646 2.996699 5.825613 2.421326 1.449036 13 C 4.045106 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994419 5.875212 2.438756 3.849176 15 C 3.697964 3.804509 5.595099 2.959770 5.056836 16 C 1.734686 4.217843 7.166021 2.939106 4.277230 17 C 1.718449 6.332019 9.531963 4.987422 5.952542 18 C 2.540095 6.337894 8.790237 4.084419 5.353971 19 C 8.187594 11.551860 12.269223 7.978405 9.147641 20 C 3.984893 7.619997 9.491383 4.757913 6.052852 21 C 4.699828 8.700060 10.841001 6.074037 7.037535 22 C 6.072425 9.922759 11.639088 6.958509 7.939443 23 C 6.758344 10.191161 11.225378 6.762274 7.981742 24 C 6.291582 9.292243 9.928759 5.611220 7.128528 25 C 4.977368 7.977312 8.990322 4.477350 6.114828 26 C 5.273263 2.370106 3.620679 2.360342 3.013542 27 C 6.427481 3.618570 2.346055 2.654101 3.657517 28 C 7.590123 4.070470 1.346178 4.036953 4.669353 29 C 7.835440 3.614045 2.349921 4.948086 5.140413 30 C 6.923291 2.343832 3.605760 4.796888 4.701954 31 C 5.609929 1.357046 4.059773 3.683189 3.673738 32 H 8.040541 6.914109 6.821181 4.791935 3.126520 33 H 6.811614 3.416779 5.066263 4.309497 2.133411 34 H 4.120410 4.772780 5.744829 0.977179 3.236980 35 H 2.847218 2.277794 6.220403 3.354960 4.117787 36 H 2.453749 7.245133 10.610542 6.050303 6.880808 37 H 4.423548 8.705997 11.364859 6.574037 7.288951 38 H 6.769143 10.780665 12.684768 7.977867 8.784657 39 H 7.115257 9.734640 9.771616 5.798477 7.453896 40 H 4.919223 7.364960 7.985766 3.632905 5.623158 41 H 6.569928 4.507313 2.584688 2.260652 3.777628 42 H 8.867058 4.503062 2.590631 5.991024 6.107769 43 H 7.359305 2.554553 4.506071 5.763337 5.428315 44 H 4.184205 2.295579 6.143226 3.359158 2.073843 45 H 3.537499 3.824176 6.767018 2.722671 2.043850 46 H 4.194072 4.642675 5.468911 2.622213 5.180113 47 H 3.433984 4.388667 6.570145 3.939311 5.960976 48 H 4.592934 3.472688 4.882117 3.366116 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443894 6.430880 0.000000 9 N 9.147788 11.234599 7.628360 0.000000 10 C 1.317518 1.358390 5.736884 9.918315 0.000000 11 C 2.200682 1.319373 5.664853 11.310506 2.087643 12 C 2.439518 3.602997 3.364782 10.018065 3.476899 13 C 3.301697 4.418568 2.967524 10.000763 4.296873 14 C 4.615064 5.900379 2.476532 10.045630 5.733450 15 C 5.743266 6.937717 3.180557 10.374624 6.788141 16 C 4.727996 6.441571 1.300600 8.885654 5.997665 17 C 6.066188 8.066659 2.302805 7.749472 7.378397 18 C 5.261707 7.380611 1.381654 6.857168 6.564649 19 C 8.223160 10.367869 6.488264 1.157375 9.079055 20 C 5.635107 7.868876 2.467387 5.383664 6.855813 21 C 6.538565 8.783933 3.729574 4.825820 7.713950 22 C 7.252863 9.497952 4.874485 3.505066 8.320375 23 C 7.172262 9.381777 5.086603 2.591389 8.148483 24 C 6.356365 8.528160 4.254211 3.505784 7.336754 25 C 5.535316 7.732975 2.876030 4.827176 6.649510 26 C 4.024812 4.375995 4.427240 11.338637 4.659345 27 C 4.397772 4.489365 5.188989 11.516502 4.785088 28 C 5.478892 5.063069 6.534933 12.832000 5.629645 29 C 6.168877 5.515424 7.205525 13.915005 6.300054 30 C 5.909797 5.419546 6.682269 13.777847 6.204778 31 C 4.904905 4.867863 5.356782 12.554338 5.432184 32 H 2.098250 2.150949 6.358924 9.621282 1.081043 33 H 3.229598 2.145821 6.159278 12.256674 3.146701 34 H 3.247302 5.034993 1.921903 8.151843 4.388996 35 H 5.092103 6.132454 3.316682 10.937183 6.148053 36 H 6.940859 8.961199 3.345228 7.701381 8.237561 37 H 6.909049 9.105231 4.065548 5.629589 8.107747 38 H 8.080435 10.303832 5.830704 3.487061 9.115079 39 H 6.612186 8.674815 4.894369 3.488425 7.473481 40 H 5.129839 7.225070 2.532077 5.640190 6.222752 41 H 4.192855 4.561597 4.940472 10.718504 4.593377 42 H 7.114353 6.239473 8.278166 14.917362 7.123252 43 H 6.703136 6.085397 7.437892 14.684250 6.970061 44 H 3.265675 3.955735 4.074309 10.945485 4.121023 45 H 2.526180 4.182536 2.756117 9.189950 3.750478 46 H 5.640558 6.967672 3.005560 9.657168 6.670421 47 H 6.641359 7.925728 3.474127 10.553520 7.747653 48 H 6.090943 6.952281 4.187129 11.338835 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390298 1.551730 0.000000 14 C 4.799095 2.544551 1.563242 0.000000 15 C 5.897325 3.918864 2.562478 1.535149 0.000000 16 C 5.462289 2.976790 2.526439 1.506924 2.481680 17 C 7.238806 4.809013 4.825394 3.916775 4.665154 18 C 6.685575 4.390991 4.275306 3.672912 4.351008 19 C 10.357030 8.948255 8.923170 8.919984 9.277792 20 C 7.390470 5.362313 5.285304 4.937234 5.489317 21 C 8.367595 6.395672 6.522425 6.143098 6.775301 22 C 9.239842 7.469653 7.586627 7.340316 7.892777 23 C 9.240849 7.658400 7.620769 7.538754 7.942761 24 C 8.365784 6.821855 6.596698 6.599954 6.885940 25 C 7.398157 5.630748 5.345494 5.240333 5.575124 26 C 3.312823 2.515549 1.525465 2.537308 2.998128 27 C 3.737127 3.583753 2.536301 3.621043 3.662778 28 C 4.395162 4.718872 3.806042 4.763716 4.652213 29 C 4.696284 5.076329 4.348339 5.118546 5.092278 30 C 4.360244 4.386168 3.844252 4.417104 4.634699 31 C 3.670219 3.103746 2.557295 3.122662 3.615290 32 H 3.131313 4.463666 5.222012 6.637350 7.638457 33 H 1.080377 2.860912 3.596847 4.875085 5.921850 34 H 4.398295 2.663173 1.930603 2.483079 3.078362 35 H 4.910994 2.738480 2.163867 1.091745 2.153379 36 H 8.161802 5.770145 5.884917 4.952567 5.661691 37 H 8.608451 6.547840 6.811029 6.305419 7.047637 38 H 10.071919 8.327707 8.545702 8.269217 8.869926 39 H 8.615442 7.278366 6.938650 7.076334 7.229011 40 H 6.857516 5.149429 4.634140 4.619144 4.804591 41 H 4.031766 3.830087 2.733258 3.865107 3.816627 42 H 5.526345 6.123267 5.431144 6.168451 6.055150 43 H 5.001488 5.062518 4.689727 5.088633 5.345513 44 H 2.721180 1.089682 2.184855 2.813646 4.225613 45 H 3.297897 1.089290 2.176761 2.737409 4.183101 46 H 6.078128 4.222278 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834234 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533179 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196430 4.265791 1.434014 2.792275 24 C 5.542290 4.933599 3.763178 2.452214 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254476 5.762256 10.289561 6.767930 27 C 4.877448 7.243602 6.562392 10.531971 7.378784 28 C 6.126999 8.530916 7.911049 11.867731 8.756125 29 C 6.576006 8.989269 8.554289 12.911497 9.549889 30 C 5.870041 8.218753 7.962997 12.723884 9.093443 31 C 4.531297 6.861278 6.611913 11.480064 7.764794 32 H 6.783703 7.981236 7.079308 8.876275 7.159775 33 H 5.740070 7.647932 7.230401 11.273113 8.084918 34 H 2.442189 4.191641 3.177043 7.095487 3.782119 35 H 2.120323 4.266943 4.331944 9.798168 5.703137 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742074 2.723902 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184362 5.870690 4.631903 2.673273 3.401474 40 H 3.784254 4.022108 2.686750 4.590302 2.148010 41 H 4.899969 7.146119 6.291425 9.776883 6.921495 42 H 7.639189 10.054553 9.629838 13.929529 10.619717 43 H 6.510717 8.774861 8.659406 13.612247 9.864809 44 H 3.388134 5.161091 5.010923 9.859682 6.123441 45 H 2.569078 3.955566 3.546955 8.106613 4.479223 46 H 2.769363 4.791856 4.198409 8.597291 5.102268 47 H 2.685193 4.464869 4.392062 9.447355 5.587814 48 H 3.436920 5.698831 5.407260 10.257751 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071568 9.026782 7.926128 6.719318 27 C 8.703323 9.610432 9.367395 8.153333 7.070785 28 C 10.083431 10.991884 10.726399 9.491414 8.431884 29 C 10.839677 11.847086 11.707866 10.528282 9.388229 30 C 10.316898 11.423183 11.445990 10.361340 9.133644 31 C 8.963302 10.092330 10.174556 9.141123 7.882812 32 H 7.927702 8.366083 8.089331 7.331496 6.835879 33 H 9.088191 10.046057 10.106001 9.215076 8.166699 34 H 5.106411 5.996908 5.840259 4.727603 3.540170 35 H 6.797111 8.065540 8.393978 7.543049 6.170793 36 H 2.929194 4.246258 5.260321 5.271188 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264952 9.057816 8.683165 7.416201 6.434548 42 H 11.916412 12.913093 12.745512 11.545512 10.426896 43 H 11.040935 12.199304 12.305708 11.267757 10.007576 44 H 7.077501 8.229760 8.540688 7.772441 6.543845 45 H 5.410130 6.503505 6.798502 6.086583 4.905024 46 H 6.455391 7.444985 7.325250 6.172127 4.940541 47 H 6.782285 7.941011 8.096699 7.135039 5.821097 48 H 7.837356 8.942377 8.944908 7.837920 6.554806 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615824 6.433753 7.194005 7.204614 33 H 3.163575 3.684481 4.089128 4.080296 3.605664 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762428 4.037159 4.988913 5.045921 4.093912 36 H 7.308983 8.319232 9.601306 10.029612 9.215252 37 H 8.331964 9.143320 10.509158 11.151462 10.504537 38 H 10.046892 10.631490 12.014680 12.839840 12.369456 39 H 8.150194 8.193483 9.479090 10.608557 10.582974 40 H 5.905609 6.140461 7.479539 8.485603 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919334 4.974352 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319664 3.649162 4.728190 5.434035 5.217855 47 H 4.008034 4.724401 5.634194 5.957531 5.405629 48 H 2.672064 3.194735 3.927610 4.237058 3.851077 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109176 4.161249 0.000000 34 H 4.434734 5.019576 4.977588 0.000000 35 H 2.827614 7.126667 4.781727 3.484904 0.000000 36 H 7.860467 8.791801 8.575358 5.232223 5.211303 37 H 9.129077 8.388816 9.262199 5.634240 6.806505 38 H 11.023199 9.118707 10.880970 7.019133 8.931719 39 H 9.438512 7.378180 9.491166 5.013375 8.081846 40 H 7.131157 6.475515 7.588370 2.757645 5.632767 41 H 3.363394 5.280712 4.246663 3.182433 4.521076 42 H 3.383813 7.972743 4.844656 6.933304 6.052135 43 H 2.132467 7.990572 4.104379 6.554244 4.562394 44 H 2.799282 5.158583 2.679480 3.644378 2.562175 45 H 4.098632 4.601349 3.784792 2.558902 3.028511 46 H 4.242488 7.413628 6.256985 2.654879 3.060090 47 H 4.429263 8.595240 6.840410 3.883498 2.514429 48 H 3.070040 7.888270 5.749645 3.755750 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744294 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816227 10.101229 7.353712 5.458263 42 H 11.090890 12.233726 13.911030 11.584802 9.504027 43 H 9.722466 11.144735 13.113693 11.542247 9.239802 44 H 6.056754 7.088064 9.033727 8.287235 6.107853 45 H 4.864038 5.513220 7.319439 6.656473 4.598525 46 H 5.799454 6.885680 8.469019 6.399337 4.061690 47 H 5.351874 6.962870 8.869215 7.554685 5.163816 48 H 6.692008 8.110928 9.929660 8.105572 5.719758 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973431 4.512981 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490843 6.387832 6.051272 4.763354 4.411023 47 H 4.893580 6.870730 5.983912 4.909986 4.828808 48 H 3.557768 5.132192 4.545775 4.418213 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596470864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-43334.chk" B after Tr= 0.000005 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000032 0.000019 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000531 0.000000151 2 9 0.000000344 0.000001057 0.000000636 3 9 -0.000000298 0.000000441 -0.000000048 4 8 -0.000000118 -0.000000076 -0.000000097 5 7 0.000000606 -0.000000033 0.000000597 6 7 0.000000742 -0.000000706 -0.000000040 7 7 0.000000915 -0.000000258 0.000000676 8 7 -0.000000200 0.000000191 -0.000000086 9 7 -0.000000419 -0.000002079 -0.000001010 10 6 0.000000878 -0.000000724 0.000000380 11 6 0.000000874 -0.000000300 0.000000360 12 6 0.000000466 0.000000202 0.000000383 13 6 0.000000052 0.000000334 0.000000138 14 6 -0.000000101 0.000000630 0.000000114 15 6 -0.000000618 0.000000744 -0.000000116 16 6 -0.000000123 0.000000349 0.000000063 17 6 -0.000000087 0.000000217 0.000000052 18 6 -0.000000159 -0.000000116 -0.000000203 19 6 -0.000000647 -0.000001558 -0.000001114 20 6 -0.000000238 -0.000000495 -0.000000358 21 6 -0.000000114 -0.000000740 -0.000000274 22 6 -0.000000091 -0.000001126 -0.000000567 23 6 -0.000000287 -0.000001341 -0.000000677 24 6 -0.000000487 -0.000001115 -0.000000597 25 6 -0.000000366 -0.000000708 -0.000000538 26 6 0.000000071 0.000000539 0.000000186 27 6 -0.000000177 0.000000400 0.000000073 28 6 -0.000000155 0.000000589 0.000000128 29 6 0.000000027 0.000000940 0.000000344 30 6 0.000000151 0.000001111 0.000000530 31 6 0.000000192 0.000000886 0.000000471 32 1 0.000000916 -0.000001047 0.000000243 33 1 0.000000863 0.000000239 0.000000684 34 1 -0.000000134 -0.000000082 -0.000000123 35 1 0.000000027 0.000000960 0.000000362 36 1 -0.000000067 0.000000184 0.000000036 37 1 0.000000005 -0.000000541 -0.000000181 38 1 -0.000000113 -0.000001231 -0.000000534 39 1 -0.000000627 -0.000001263 -0.000000900 40 1 -0.000000501 -0.000000584 -0.000000565 41 1 -0.000000252 0.000000124 -0.000000131 42 1 -0.000000008 0.000001103 0.000000393 43 1 0.000000288 0.000001390 0.000000701 44 1 0.000000616 0.000000439 0.000000558 45 1 0.000000442 0.000000010 0.000000313 46 1 -0.000000717 0.000000555 -0.000000296 47 1 -0.000000694 0.000000986 -0.000000096 48 1 -0.000000591 0.000000975 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000595 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 0.000000055 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= -7.28D-12 DEPred=-2.53D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00198 0.00240 0.00307 0.00375 0.00817 Eigenvalues --- 0.00931 0.01038 0.01376 0.01432 0.01643 Eigenvalues --- 0.01813 0.01888 0.02032 0.02118 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02215 0.02224 Eigenvalues --- 0.02237 0.02241 0.02245 0.02260 0.02265 Eigenvalues --- 0.02275 0.02298 0.02299 0.02328 0.02424 Eigenvalues --- 0.02493 0.02518 0.02743 0.03217 0.04390 Eigenvalues --- 0.04646 0.04949 0.05180 0.05425 0.05524 Eigenvalues --- 0.05605 0.05967 0.06600 0.06733 0.07020 Eigenvalues --- 0.07445 0.08452 0.08544 0.09555 0.12719 Eigenvalues --- 0.15295 0.15721 0.15797 0.15975 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16042 0.16065 0.16186 0.17153 0.17319 Eigenvalues --- 0.18756 0.19370 0.20764 0.22037 0.22239 Eigenvalues --- 0.22372 0.22998 0.23328 0.23429 0.23712 Eigenvalues --- 0.24099 0.24197 0.24537 0.24836 0.24991 Eigenvalues --- 0.24996 0.25133 0.25750 0.25861 0.26307 Eigenvalues --- 0.27756 0.29109 0.29568 0.30274 0.30590 Eigenvalues --- 0.31724 0.32975 0.34023 0.34567 0.34654 Eigenvalues --- 0.34709 0.34908 0.34981 0.35078 0.35494 Eigenvalues --- 0.35535 0.35573 0.35589 0.35606 0.35648 Eigenvalues --- 0.35790 0.35933 0.36072 0.36262 0.36410 Eigenvalues --- 0.38678 0.40460 0.40540 0.42379 0.42767 Eigenvalues --- 0.43332 0.43672 0.45852 0.46102 0.46751 Eigenvalues --- 0.47014 0.47048 0.47267 0.47476 0.47920 Eigenvalues --- 0.48277 0.48629 0.49604 0.51308 0.52070 Eigenvalues --- 0.52622 0.53151 0.54036 0.55792 0.60056 Eigenvalues --- 0.64778 0.66845 1.30957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.26216472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39081 0.60919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.101825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977886 7.926437 6.673214 2 9 0 -1.990504 10.818684 2.821763 3 9 0 2.366490 9.377837 -0.055842 4 8 0 1.084620 8.418784 4.468691 5 7 0 1.126023 11.196772 5.089681 6 7 0 2.141857 10.917910 5.937917 7 7 0 2.704273 12.620400 4.567925 8 7 0 -0.492100 7.381577 6.489921 9 7 0 3.768868 4.254764 11.990746 10 6 0 3.060108 11.794854 5.586295 11 6 0 1.482613 12.211064 4.283785 12 6 0 -0.101947 10.427920 5.115417 13 6 0 -0.055166 9.191389 4.179111 14 6 0 -1.350966 8.338841 4.373505 15 6 0 -1.368160 7.117336 3.443822 16 6 0 -1.477975 7.879391 5.803049 17 6 0 -2.193713 7.228987 8.033987 18 6 0 -0.874370 7.013044 7.765468 19 6 0 2.985224 4.722732 11.279110 20 6 0 0.121155 6.430270 8.682392 21 6 0 -0.114480 6.371678 10.060248 22 6 0 0.818117 5.810343 10.914304 23 6 0 2.013882 5.302231 10.397594 24 6 0 2.264550 5.362490 9.024184 25 6 0 1.322726 5.923000 8.178265 26 6 0 0.069154 9.649632 2.729421 27 6 0 1.178333 9.295789 1.965425 28 6 0 1.282407 9.735486 0.657631 29 6 0 0.319155 10.525745 0.057530 30 6 0 -0.792652 10.886028 0.808267 31 6 0 -0.894023 10.445755 2.114495 32 1 0 4.017909 11.846062 6.084944 33 1 0 0.829193 12.615837 3.524566 34 1 0 0.914572 7.975118 5.322578 35 1 0 -2.207733 8.974001 4.140206 36 1 0 -2.743966 7.003277 8.934616 37 1 0 -1.027634 6.782437 10.475259 38 1 0 0.628725 5.771006 11.980543 39 1 0 3.191963 4.968458 8.625195 40 1 0 1.511659 5.964427 7.112857 41 1 0 1.953733 8.678750 2.398037 42 1 0 0.439320 10.848504 -0.969363 43 1 0 -1.581460 11.502771 0.394737 44 1 0 -0.929546 11.081279 4.840447 45 1 0 -0.240726 10.104599 6.146317 46 1 0 -0.485605 6.499239 3.616781 47 1 0 -2.258762 6.512948 3.627398 48 1 0 -1.376611 7.427126 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648256 4.234180 4.799414 0.000000 5 N 5.481308 3.872873 5.596757 2.846850 0.000000 6 N 5.975060 5.176550 6.192530 3.085775 1.352474 7 N 7.665016 5.323176 5.657521 4.504076 2.188566 8 N 2.551392 5.245408 7.416441 2.765360 4.374323 9 N 9.342164 12.661977 13.165593 9.006973 10.139073 10 C 7.252822 5.839883 6.177119 4.068100 2.084469 11 C 6.630494 4.017309 5.257450 3.817587 1.343656 12 C 4.117667 2.996697 5.825614 2.421326 1.449036 13 C 4.045114 2.869846 4.882009 1.407084 2.499181 14 C 2.847034 2.994417 5.875212 2.438756 3.849176 15 C 3.697950 3.804504 5.595099 2.959773 5.056837 16 C 1.734686 4.217843 7.166021 2.939107 4.277232 17 C 1.718449 6.332022 9.531964 4.987426 5.952554 18 C 2.540095 6.337891 8.790239 4.084420 5.353969 19 C 8.187594 11.551850 12.269229 7.978403 9.147615 20 C 3.984893 7.619991 9.491387 4.757913 6.052840 21 C 4.699827 8.700058 10.841010 6.074043 7.037536 22 C 6.072424 9.922754 11.639097 6.958514 7.939437 23 C 6.758344 10.191153 11.225384 6.762273 7.981720 24 C 6.291583 9.292232 9.928760 5.611211 7.128492 25 C 4.977370 7.977302 8.990321 4.477341 6.114795 26 C 5.273268 2.370106 3.620679 2.360342 3.013543 27 C 6.427484 3.618570 2.346055 2.654102 3.657519 28 C 7.590125 4.070470 1.346178 4.036954 4.669355 29 C 7.835442 3.614045 2.349921 4.948087 5.140414 30 C 6.923296 2.343832 3.605760 4.796888 4.701955 31 C 5.609935 1.357046 4.059773 3.683189 3.673738 32 H 8.040564 6.914107 6.821186 4.791940 3.126520 33 H 6.811631 3.416779 5.066285 4.309509 2.133410 34 H 4.120415 4.772778 5.744831 0.977179 3.236974 35 H 2.847219 2.277792 6.220404 3.354960 4.117784 36 H 2.453749 7.245137 10.610544 6.050308 6.880824 37 H 4.423547 8.705999 11.364870 6.574048 7.288967 38 H 6.769141 10.780662 12.684780 7.977876 8.784659 39 H 7.115258 9.734625 9.771614 5.798463 7.453848 40 H 4.919226 7.364947 7.985760 3.632885 5.623112 41 H 6.569931 4.507313 2.584688 2.260652 3.777630 42 H 8.867060 4.503062 2.590630 5.991025 6.107771 43 H 7.359310 2.554553 4.506071 5.763337 5.428314 44 H 4.184228 2.295577 6.143225 3.359158 2.073842 45 H 3.537521 3.824174 6.767019 2.722673 2.043851 46 H 4.194060 4.642670 5.468906 2.622215 5.180115 47 H 3.433960 4.388664 6.570145 3.939313 5.960977 48 H 4.592920 3.472681 4.882119 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430874 0.000000 9 N 9.147755 11.234567 7.628361 0.000000 10 C 1.317518 1.358390 5.736875 9.918280 0.000000 11 C 2.200682 1.319373 5.664845 11.310478 2.087643 12 C 2.439519 3.602997 3.364771 10.018045 3.476899 13 C 3.301694 4.418575 2.967520 10.000757 4.296875 14 C 4.615062 5.900383 2.476534 10.045633 5.733451 15 C 5.743265 6.937726 3.180569 10.374646 6.788146 16 C 4.727998 6.441576 1.300600 8.885655 5.997669 17 C 6.066204 8.066671 2.302805 7.749472 7.378413 18 C 5.261706 7.380610 1.381654 6.857168 6.564649 19 C 8.223129 10.367840 6.488265 1.157375 9.079023 20 C 5.635095 7.868866 2.467387 5.383664 6.855802 21 C 6.538570 8.783935 3.729575 4.825820 7.713955 22 C 7.252859 9.497947 4.874486 3.505066 8.320371 23 C 7.172235 9.381753 5.086604 2.591389 8.148457 24 C 6.356319 8.528122 4.254212 3.505784 7.336709 25 C 5.535275 7.732943 2.876030 4.827176 6.649472 26 C 4.024807 4.376005 4.427238 11.338634 4.659347 27 C 4.397766 4.489381 5.188989 11.516504 4.785092 28 C 5.478886 5.063086 6.534934 12.832003 5.629649 29 C 6.168872 5.515436 7.205524 13.915005 6.300056 30 C 5.909793 5.419554 6.682267 13.777843 6.204779 31 C 4.904901 4.867868 5.356779 12.554333 5.432184 32 H 2.098250 2.150949 6.358916 9.621243 1.081043 33 H 3.229598 2.145821 6.159271 12.256649 3.146701 34 H 3.247290 5.034995 1.921902 8.151841 4.388992 35 H 5.092100 6.132453 3.316681 10.937181 6.148052 36 H 6.940881 8.961215 3.345228 7.701380 8.237581 37 H 6.909073 9.105248 4.065549 5.629589 8.107769 38 H 8.080441 10.303835 5.830706 3.487061 9.115085 39 H 6.612123 8.674762 4.894370 3.488426 7.473418 40 H 5.129779 7.225025 2.532077 5.640190 6.222698 41 H 4.192849 4.561616 4.940473 10.718509 4.593383 42 H 7.114349 6.239486 8.278166 14.917363 7.123255 43 H 6.703133 6.085401 7.437890 14.684244 6.970061 44 H 3.265677 3.955731 4.074299 10.945464 4.121022 45 H 2.526184 4.182535 2.756103 9.189927 3.750479 46 H 5.640557 6.967684 3.005577 9.657200 6.670428 47 H 6.641358 7.925735 3.474140 10.553545 7.747657 48 H 6.090942 6.952292 4.187140 11.338860 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799097 2.544550 1.563242 0.000000 15 C 5.897331 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976792 2.526440 1.506924 2.481681 17 C 7.238817 4.809024 4.825399 3.916775 4.665149 18 C 6.685573 4.390989 4.275306 3.672913 4.351014 19 C 10.357004 8.948236 8.923165 8.919987 9.277814 20 C 7.390460 5.362303 5.285302 4.937235 5.489329 21 C 8.367596 6.395672 6.522428 6.143100 6.775309 22 C 9.239836 7.469647 7.586628 7.340318 7.892790 23 C 9.240827 7.658383 7.620765 7.538757 7.942781 24 C 8.365750 6.821829 6.596687 6.599957 6.885964 25 C 7.398127 5.630723 5.345483 5.240336 5.575147 26 C 3.312831 2.515549 1.525465 2.537307 2.998127 27 C 3.737139 3.583753 2.536301 3.621043 3.662778 28 C 4.395175 4.718872 3.806043 4.763716 4.652212 29 C 4.696293 5.076329 4.348339 5.118545 5.092275 30 C 4.360249 4.386168 3.844252 4.417103 4.634695 31 C 3.670223 3.103746 2.557294 3.122661 3.615286 32 H 3.131313 4.463667 5.222014 6.637352 7.638463 33 H 1.080377 2.860910 3.596855 4.875088 5.921858 34 H 4.398295 2.663168 1.930602 2.483082 3.078373 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161816 5.770159 5.884923 4.952566 5.661685 37 H 8.608465 6.547851 6.811037 6.305421 7.047639 38 H 10.071919 8.327707 8.545705 8.269219 8.869936 39 H 8.615396 7.278331 6.938635 7.076337 7.229040 40 H 6.857475 5.149395 4.634123 4.619146 4.804620 41 H 4.031779 3.830088 2.733258 3.865107 3.816629 42 H 5.526354 6.123267 5.431144 6.168450 6.055147 43 H 5.001491 5.062517 4.689727 5.088632 5.345508 44 H 2.721176 1.089682 2.184855 2.813644 4.225611 45 H 3.297896 1.089290 2.176761 2.737407 4.183101 46 H 6.078135 4.222279 2.783732 2.169244 1.091266 47 H 6.848157 4.710951 3.512017 2.171325 1.091859 48 H 5.883809 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716559 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452214 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762256 10.289558 6.767929 27 C 4.877449 7.243604 6.562393 10.531972 7.378785 28 C 6.126999 8.530918 7.911050 11.867734 8.756126 29 C 6.576006 8.989271 8.554290 12.911497 9.549889 30 C 5.870041 8.218756 7.962997 12.723880 9.093441 31 C 4.531298 6.861281 6.611912 11.480058 7.764792 32 H 6.783707 7.981253 7.079309 8.876240 7.159765 33 H 5.740072 7.647940 7.230399 11.273090 8.084908 34 H 2.442191 4.191645 3.177045 7.095485 3.782119 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401473 40 H 3.784256 4.022110 2.686751 4.590301 2.148011 41 H 4.899970 7.146122 6.291428 9.776887 6.921498 42 H 7.639189 10.054555 9.629839 13.929530 10.619717 43 H 6.510716 8.774863 8.659405 13.612241 9.864806 44 H 3.388136 5.161102 5.010920 9.859662 6.123431 45 H 2.569080 3.955578 3.546952 8.106591 4.479211 46 H 2.769365 4.791855 4.198421 8.597321 5.102287 47 H 2.685191 4.464859 4.392067 9.447379 5.587827 48 H 3.436920 5.698827 5.407266 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071571 9.026779 7.926121 6.719311 27 C 8.703330 9.610438 9.367397 8.153330 7.070781 28 C 10.083437 10.991890 10.726402 9.491412 8.431881 29 C 10.839681 11.847089 11.707866 10.528279 9.388225 30 C 10.316900 11.423184 11.445987 10.361334 9.133638 31 C 8.963303 10.092329 10.174551 9.141114 7.882805 32 H 7.927708 8.366080 8.089302 7.331446 6.835837 33 H 9.088189 10.046049 10.105981 9.215047 8.166674 34 H 5.106417 5.996912 5.840257 4.727595 3.540160 35 H 6.797109 8.065538 8.393976 7.543048 6.170792 36 H 2.929191 4.246256 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683169 7.416200 6.434545 42 H 11.916417 12.913097 12.745513 11.545509 10.426893 43 H 11.040935 12.199303 12.305703 11.267750 10.007570 44 H 7.077500 8.229753 8.540671 7.772416 6.543822 45 H 5.410129 6.503498 6.798482 6.086553 4.904995 46 H 6.455407 7.445006 7.325278 6.172160 4.940572 47 H 6.782291 7.941022 8.096721 7.135069 5.821125 48 H 7.837365 8.942391 8.944928 7.837946 6.554829 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615828 6.433757 7.194007 7.204615 33 H 3.163588 3.684500 4.089149 4.080314 3.605676 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762428 4.037160 4.988914 5.045921 4.093912 36 H 7.308987 8.319235 9.601309 10.029614 9.215255 37 H 8.331972 9.143331 10.509168 11.151470 10.504542 38 H 10.046896 10.631498 12.014689 12.839845 12.369459 39 H 8.150182 8.193475 9.479084 10.608551 10.582965 40 H 5.905596 6.140451 7.479531 8.485596 8.323452 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319660 3.649158 4.728184 5.434028 5.217848 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672064 3.194738 3.927611 4.237055 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109185 4.161250 0.000000 34 H 4.434733 5.019572 4.977591 0.000000 35 H 2.827614 7.126665 4.781726 3.484905 0.000000 36 H 7.860471 8.791823 8.575368 5.232227 5.211302 37 H 9.129081 8.388842 9.262208 5.634250 6.806503 38 H 11.023201 9.118715 10.880968 7.019140 8.931717 39 H 9.438500 7.378109 9.491128 5.013361 8.081845 40 H 7.131146 6.475456 7.588337 2.757625 5.632767 41 H 3.363394 5.280717 4.246683 3.182435 4.521076 42 H 3.383813 7.972745 4.844673 6.933305 6.052136 43 H 2.132467 7.990571 4.104387 6.554245 4.562393 44 H 2.799280 5.158583 2.679473 3.644373 2.562171 45 H 4.098631 4.601351 3.784788 2.558897 3.028506 46 H 4.242483 7.413635 6.256994 2.654893 3.060090 47 H 4.429261 8.595245 6.840416 3.883507 2.514430 48 H 3.070036 7.888277 5.749654 3.755763 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316925 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951591 4.297980 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816239 10.101240 7.353705 5.458252 42 H 11.090892 12.233733 13.911036 11.584797 9.504020 43 H 9.722469 11.144738 13.113693 11.542237 9.239793 44 H 6.056768 7.088072 9.033725 8.287203 6.107823 45 H 4.864054 5.513231 7.319438 6.656436 4.598487 46 H 5.799450 6.885690 8.469037 6.399375 4.061728 47 H 5.351861 6.962866 8.869222 7.554722 5.163853 48 H 6.692001 8.110931 9.929671 8.105602 5.719786 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770218 0.000000 46 H 3.490842 6.387825 6.051264 4.763353 4.411025 47 H 4.893582 6.870728 5.983909 4.909984 4.828807 48 H 3.557774 5.132189 4.545768 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595402559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000015 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 5.80D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000042 0.000000633 0.000000220 2 9 0.000000341 0.000001086 0.000000559 3 9 -0.000000265 0.000000434 -0.000000072 4 8 -0.000000071 -0.000000089 -0.000000147 5 7 0.000000814 -0.000000386 -0.000000159 6 7 0.000000609 -0.000000196 0.000000783 7 7 0.000001143 -0.000000849 0.000000074 8 7 -0.000000190 0.000000033 -0.000000147 9 7 -0.000000577 -0.000001966 -0.000001163 10 6 0.000000793 -0.000000777 0.000000305 11 6 0.000000621 0.000000465 0.000001120 12 6 0.000000388 -0.000000122 0.000000285 13 6 -0.000000031 0.000000457 0.000000138 14 6 -0.000000185 0.000000547 0.000000188 15 6 -0.000000568 0.000000862 -0.000000035 16 6 -0.000000149 0.000000422 -0.000000014 17 6 -0.000000188 0.000000194 -0.000000016 18 6 -0.000000166 -0.000000057 -0.000000092 19 6 -0.000000200 -0.000001849 -0.000000712 20 6 -0.000000225 -0.000000527 -0.000000301 21 6 -0.000000141 -0.000000649 -0.000000384 22 6 -0.000000211 -0.000001062 -0.000000520 23 6 -0.000000474 -0.000001241 -0.000000750 24 6 -0.000000496 -0.000001105 -0.000000860 25 6 -0.000000404 -0.000000762 -0.000000550 26 6 0.000000031 0.000000521 0.000000293 27 6 -0.000000075 0.000000369 0.000000035 28 6 -0.000000219 0.000000602 0.000000205 29 6 0.000000010 0.000000972 0.000000321 30 6 0.000000205 0.000001087 0.000000505 31 6 0.000000135 0.000000931 0.000000466 32 1 0.000000918 -0.000001066 0.000000190 33 1 0.000000881 0.000000212 0.000000660 34 1 -0.000000126 -0.000000124 -0.000000142 35 1 -0.000000010 0.000000896 0.000000328 36 1 -0.000000038 0.000000173 0.000000022 37 1 0.000000034 -0.000000519 -0.000000167 38 1 -0.000000088 -0.000001213 -0.000000486 39 1 -0.000000599 -0.000001310 -0.000000892 40 1 -0.000000501 -0.000000594 -0.000000573 41 1 -0.000000239 0.000000118 -0.000000122 42 1 -0.000000022 0.000001097 0.000000417 43 1 0.000000284 0.000001379 0.000000702 44 1 0.000000637 0.000000472 0.000000566 45 1 0.000000519 0.000000049 0.000000353 46 1 -0.000000684 0.000000519 -0.000000277 47 1 -0.000000693 0.000000975 -0.000000110 48 1 -0.000000571 0.000000962 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000605 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 0.000000061 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= -8.19D-12 DEPred=-3.10D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00280 0.00323 0.00371 0.00803 Eigenvalues --- 0.00929 0.01015 0.01381 0.01425 0.01639 Eigenvalues --- 0.01813 0.01890 0.02043 0.02118 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02216 0.02224 Eigenvalues --- 0.02238 0.02239 0.02245 0.02260 0.02265 Eigenvalues --- 0.02276 0.02298 0.02300 0.02326 0.02446 Eigenvalues --- 0.02503 0.02513 0.02821 0.03217 0.04373 Eigenvalues --- 0.04646 0.04937 0.05167 0.05417 0.05520 Eigenvalues --- 0.05605 0.05976 0.06410 0.06728 0.07003 Eigenvalues --- 0.07320 0.08403 0.08548 0.09558 0.12736 Eigenvalues --- 0.15064 0.15696 0.15747 0.15970 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16036 0.16061 0.16187 0.17074 0.17296 Eigenvalues --- 0.18784 0.19350 0.20755 0.22035 0.22092 Eigenvalues --- 0.22346 0.22999 0.23279 0.23312 0.23683 Eigenvalues --- 0.24051 0.24178 0.24550 0.24826 0.24989 Eigenvalues --- 0.24996 0.25151 0.25741 0.25862 0.26317 Eigenvalues --- 0.27652 0.29096 0.29555 0.30230 0.30533 Eigenvalues --- 0.31719 0.32989 0.34019 0.34555 0.34648 Eigenvalues --- 0.34708 0.34892 0.34950 0.35076 0.35488 Eigenvalues --- 0.35533 0.35569 0.35589 0.35602 0.35659 Eigenvalues --- 0.35792 0.35929 0.36066 0.36268 0.36406 Eigenvalues --- 0.38634 0.40457 0.40567 0.42357 0.42758 Eigenvalues --- 0.43258 0.43650 0.45758 0.46100 0.46778 Eigenvalues --- 0.46929 0.47032 0.47263 0.47470 0.47807 Eigenvalues --- 0.48242 0.48621 0.49559 0.51384 0.52032 Eigenvalues --- 0.52596 0.53147 0.54036 0.55764 0.60018 Eigenvalues --- 0.64618 0.66842 1.30974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.50629498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32746629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 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0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.537038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926441 6.673217 2 9 0 -1.990510 10.818678 2.821754 3 9 0 2.366499 9.377844 -0.055833 4 8 0 1.084619 8.418793 4.468695 5 7 0 1.126015 11.196777 5.089684 6 7 0 2.141837 10.917928 5.937938 7 7 0 2.704277 12.620388 4.567918 8 7 0 -0.492100 7.381577 6.489920 9 7 0 3.768870 4.254754 11.990738 10 6 0 3.060097 11.794859 5.586308 11 6 0 1.482615 12.211058 4.283778 12 6 0 -0.101956 10.427925 5.115416 13 6 0 -0.055169 9.191393 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368156 7.117334 3.443823 16 6 0 -1.477975 7.879391 5.803049 17 6 0 -2.193710 7.228991 8.033990 18 6 0 -0.874369 7.013046 7.765468 19 6 0 2.985226 4.722723 11.279104 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114469 6.371692 10.060249 22 6 0 0.818127 5.810354 10.914303 23 6 0 2.013883 5.302225 10.397590 24 6 0 2.264543 5.362471 9.024177 25 6 0 1.322720 5.922983 8.178260 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178335 9.295793 1.965430 28 6 0 1.282412 9.735489 0.657636 29 6 0 0.319159 10.525744 0.057530 30 6 0 -0.792651 10.886024 0.808263 31 6 0 -0.894026 10.445752 2.114491 32 1 0 4.017894 11.846070 6.084964 33 1 0 0.829204 12.615821 3.524546 34 1 0 0.914571 7.975125 5.322581 35 1 0 -2.207736 8.973998 4.140206 36 1 0 -2.743962 7.003282 8.934620 37 1 0 -1.027617 6.782465 10.475263 38 1 0 0.628743 5.771029 11.980544 39 1 0 3.191949 4.968425 8.625184 40 1 0 1.511645 5.964400 7.112850 41 1 0 1.953737 8.678758 2.398045 42 1 0 0.439327 10.848502 -0.969362 43 1 0 -1.581461 11.502763 0.394730 44 1 0 -0.929554 11.081283 4.840443 45 1 0 -0.240737 10.104606 6.146317 46 1 0 -0.485599 6.499241 3.616783 47 1 0 -2.258756 6.512944 3.627400 48 1 0 -1.376608 7.427123 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234181 4.799412 0.000000 5 N 5.481302 3.872879 5.596756 2.846847 0.000000 6 N 5.975047 5.176557 6.192546 3.085784 1.352474 7 N 7.665011 5.323183 5.657496 4.504058 2.188566 8 N 2.551392 5.245412 7.416438 2.765359 4.374324 9 N 9.342163 12.661984 13.165583 9.006972 10.139079 10 C 7.252811 5.839891 6.177119 4.068095 2.084469 11 C 6.630492 4.017317 5.257431 3.817573 1.343656 12 C 4.117662 2.996700 5.825613 2.421326 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994419 5.875213 2.438756 3.849176 15 C 3.697954 3.804503 5.595101 2.959774 5.056837 16 C 1.734686 4.217846 7.166021 2.939106 4.277231 17 C 1.718449 6.332025 9.531963 4.987424 5.952549 18 C 2.540095 6.337895 8.790236 4.084418 5.353967 19 C 8.187594 11.551856 12.269220 7.978402 9.147620 20 C 3.984893 7.619996 9.491381 4.757911 6.052840 21 C 4.699828 8.700059 10.841000 6.074036 7.037525 22 C 6.072425 9.922757 11.639086 6.958508 7.939429 23 C 6.758344 10.191158 11.225375 6.762271 7.981724 24 C 6.291582 9.292240 9.928756 5.611215 7.128507 25 C 4.977368 7.977310 8.990319 4.477346 6.114809 26 C 5.273268 2.370106 3.620679 2.360342 3.013545 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948085 5.140416 30 C 6.923298 2.343832 3.605760 4.796888 4.701958 31 C 5.609936 1.357046 4.059773 3.683189 3.673742 32 H 8.040551 6.914115 6.821190 4.791936 3.126520 33 H 6.811633 3.416786 5.066250 4.309490 2.133411 34 H 4.120412 4.772780 5.744829 0.977179 3.236973 35 H 2.847218 2.277794 6.220407 3.354960 4.117784 36 H 2.453749 7.245141 10.610543 6.050305 6.880818 37 H 4.423548 8.705996 11.364858 6.574037 7.288946 38 H 6.769142 10.780663 12.684766 7.977867 8.784644 39 H 7.115257 9.734637 9.771612 5.798472 7.453873 40 H 4.919223 7.364959 7.985762 3.632899 5.623139 41 H 6.569929 4.507313 2.584688 2.260650 3.777627 42 H 8.867063 4.503062 2.590630 5.991023 6.107772 43 H 7.359313 2.554553 4.506071 5.763337 5.428319 44 H 4.184226 2.295581 6.143224 3.359158 2.073843 45 H 3.537514 3.824176 6.767018 2.722673 2.043850 46 H 4.194064 4.642668 5.468906 2.622216 5.180114 47 H 3.433966 4.388664 6.570148 3.939314 5.960977 48 H 4.592923 3.472678 4.882124 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430868 0.000000 9 N 9.147760 11.234565 7.628360 0.000000 10 C 1.317518 1.358390 5.736870 9.918280 0.000000 11 C 2.200682 1.319373 5.664843 11.310480 2.087643 12 C 2.439518 3.602997 3.364775 10.018053 3.476899 13 C 3.301701 4.418566 2.967520 10.000759 4.296874 14 C 4.615065 5.900377 2.476533 10.045632 5.733449 15 C 5.743272 6.937716 3.180567 10.374640 6.788145 16 C 4.727996 6.441571 1.300600 8.885655 5.997664 17 C 6.066190 8.066666 2.302805 7.749472 7.378401 18 C 5.261698 7.380604 1.381654 6.857168 6.564640 19 C 8.223134 10.367837 6.488264 1.157375 9.079022 20 C 5.635091 7.868860 2.467387 5.383664 6.855795 21 C 6.538550 8.783919 3.729574 4.825820 7.713933 22 C 7.252843 9.497932 4.874484 3.505066 8.320352 23 C 7.172237 9.381749 5.086603 2.591389 8.148453 24 C 6.356339 8.528128 4.254213 3.505784 7.336721 25 C 5.535293 7.732949 2.876031 4.827176 6.649483 26 C 4.024819 4.375995 4.427238 11.338634 4.659350 27 C 4.397781 4.489362 5.188987 11.516499 4.785093 28 C 5.478902 5.063067 6.534932 12.831997 5.629652 29 C 6.168886 5.515426 7.205524 13.915001 6.300062 30 C 5.909805 5.419551 6.682268 13.777843 6.204786 31 C 4.904912 4.867867 5.356780 12.554334 5.432190 32 H 2.098250 2.150949 6.358910 9.621240 1.081043 33 H 3.229598 2.145821 6.159270 12.256651 3.146701 34 H 3.247297 5.034981 1.921900 8.151840 4.388987 35 H 5.092100 6.132452 3.316681 10.937182 6.148051 36 H 6.940864 8.961209 3.345228 7.701380 8.237567 37 H 6.909038 9.105223 4.065546 5.629589 8.107736 38 H 8.080416 10.303814 5.830704 3.487061 9.115058 39 H 6.612157 8.674777 4.894371 3.488426 7.473443 40 H 5.129816 7.225042 2.532079 5.640190 6.222724 41 H 4.192863 4.561590 4.940469 10.718502 4.593380 42 H 7.114363 6.239476 8.278165 14.917358 7.123261 43 H 6.703143 6.085404 7.437891 14.684246 6.970069 44 H 3.265674 3.955736 4.074306 10.945474 4.121022 45 H 2.526178 4.182537 2.756108 9.189939 3.750477 46 H 5.640565 6.967668 3.005574 9.657192 6.670424 47 H 6.641362 7.925727 3.474136 10.553536 7.747654 48 H 6.090952 6.952282 4.187138 11.338853 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897325 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976793 2.526440 1.506924 2.481680 17 C 7.238815 4.809022 4.825398 3.916775 4.665151 18 C 6.685571 4.390990 4.275305 3.672912 4.351013 19 C 10.357006 8.948244 8.923166 8.919986 9.277808 20 C 7.390458 5.362307 5.285302 4.937235 5.489326 21 C 8.367585 6.395667 6.522423 6.143098 6.775308 22 C 9.239827 7.469645 7.586624 7.340316 7.892788 23 C 9.240828 7.658389 7.620766 7.538756 7.942775 24 C 8.365759 6.821844 6.596693 6.599957 6.885956 25 C 7.398137 5.630738 5.345490 5.240336 5.575139 26 C 3.312823 2.515549 1.525465 2.537308 2.998127 27 C 3.737123 3.583752 2.536300 3.621044 3.662779 28 C 4.395160 4.718871 3.806042 4.763717 4.652213 29 C 4.696284 5.076329 4.348339 5.118546 5.092276 30 C 4.360247 4.386169 3.844252 4.417104 4.634695 31 C 3.670223 3.103747 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222014 6.637350 7.638462 33 H 1.080376 2.860912 3.596844 4.875084 5.921847 34 H 4.398285 2.663170 1.930602 2.483082 3.078372 35 H 4.910993 2.738476 2.163866 1.091745 2.153379 36 H 8.161814 5.770156 5.884921 4.952567 5.661687 37 H 8.608447 6.547838 6.811028 6.305418 7.047641 38 H 10.071905 8.327700 8.545699 8.269217 8.869935 39 H 8.615414 7.278353 6.938645 7.076338 7.229030 40 H 6.857494 5.149418 4.634136 4.619148 4.804609 41 H 4.031759 3.830086 2.733257 3.865108 3.816631 42 H 5.526346 6.123267 5.431144 6.168452 6.055148 43 H 5.001494 5.062518 4.689728 5.088634 5.345508 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737407 4.183101 46 H 6.078124 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512018 2.171325 1.091859 48 H 5.883803 4.244583 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254479 5.762256 10.289557 6.767928 27 C 4.877448 7.243603 6.562391 10.531968 7.378782 28 C 6.126999 8.530918 7.911048 11.867729 8.756123 29 C 6.576007 8.989271 8.554289 12.911494 9.549887 30 C 5.870042 8.218757 7.962998 12.723880 9.093441 31 C 4.531299 6.861283 6.611914 11.480060 7.764793 32 H 6.783701 7.981237 7.079297 8.876236 7.159754 33 H 5.740072 7.647943 7.230399 11.273092 8.084909 34 H 2.442190 4.191642 3.177042 7.095484 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820337 2.742075 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776880 6.921492 42 H 7.639190 10.054556 9.629838 13.929526 10.619716 43 H 6.510719 8.774866 8.659407 13.612243 9.864808 44 H 3.388139 5.161103 5.010925 9.859672 6.123437 45 H 2.569080 3.955575 3.546954 8.106602 4.479217 46 H 2.769365 4.791857 4.198419 8.597313 5.102283 47 H 2.685190 4.464861 4.392065 9.447370 5.587822 48 H 3.436920 5.698828 5.407265 10.257768 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032412 9.071566 9.026779 7.926124 6.719315 27 C 8.703322 9.610430 9.367393 8.153329 7.070781 28 C 10.083429 10.991882 10.726396 9.491411 8.431881 29 C 10.839676 11.847083 11.707863 10.528279 9.388226 30 C 10.316897 11.423181 11.445987 10.361337 9.133642 31 C 8.963300 10.092327 10.174553 9.141120 7.882810 32 H 7.927681 8.366056 8.089296 7.331458 6.835847 33 H 9.088184 10.046045 10.105982 9.215055 8.166682 34 H 5.106410 5.996906 5.840256 4.727600 3.540166 35 H 6.797108 8.065537 8.393976 7.543049 6.170793 36 H 2.929194 4.246258 5.260320 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264950 9.057814 8.683162 7.416197 6.434544 42 H 11.916411 12.913091 12.745510 11.545509 10.426894 43 H 11.040934 12.199302 12.305705 11.267755 10.007575 44 H 7.077498 8.229754 8.540680 7.772432 6.543838 45 H 5.410125 6.503498 6.798492 6.086571 4.905013 46 H 6.455406 7.445003 7.325271 6.172150 4.940563 47 H 6.782291 7.941020 8.096713 7.135056 5.821112 48 H 7.837363 8.942388 8.944923 7.837938 6.554823 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615832 6.433763 7.194015 7.204624 33 H 3.163569 3.684470 4.089118 4.080290 3.605663 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331963 9.143320 10.509157 11.151461 10.504536 38 H 10.046889 10.631488 12.014678 12.839837 12.369454 39 H 8.150189 8.193478 9.479086 10.608554 10.582970 40 H 5.905606 6.140457 7.479536 8.485601 8.323459 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919332 4.974351 4.039225 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008035 4.724404 5.634196 5.957532 5.405628 48 H 2.672065 3.194741 3.927615 4.237058 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109176 4.161249 0.000000 34 H 4.434734 5.019568 4.977578 0.000000 35 H 2.827616 7.126664 4.781727 3.484904 0.000000 36 H 7.860472 8.791805 8.575373 5.232224 5.211302 37 H 9.129076 8.388802 9.262197 5.634239 6.806500 38 H 11.023197 9.118681 10.880960 7.019132 8.931715 39 H 9.438508 7.378137 9.491140 5.013370 8.081847 40 H 7.131155 6.475483 7.588351 2.757640 5.632769 41 H 3.363394 5.280717 4.246651 3.182433 4.521078 42 H 3.383813 7.972754 4.844650 6.933304 6.052139 43 H 2.132467 7.990581 4.104382 6.554245 4.562397 44 H 2.799281 5.158583 2.679482 3.644375 2.562172 45 H 4.098632 4.601348 3.784794 2.558899 3.028504 46 H 4.242481 7.413632 6.256977 2.654893 3.060090 47 H 4.429262 8.595242 6.840409 3.883506 2.514430 48 H 3.070035 7.888279 5.749641 3.755763 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316934 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222069 8.816226 10.101227 7.353707 5.458258 42 H 11.090893 12.233725 13.911028 11.584799 9.504025 43 H 9.722472 11.144734 13.113691 11.542244 9.239801 44 H 6.056769 7.088063 9.033722 8.287224 6.107846 45 H 4.864049 5.513218 7.319433 6.656461 4.598515 46 H 5.799453 6.885691 8.469035 6.399363 4.061714 47 H 5.351864 6.962871 8.869223 7.554705 5.163835 48 H 6.692003 8.110932 9.929669 8.105594 5.719777 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973429 4.512981 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490842 6.387824 6.051262 4.763354 4.411026 47 H 4.893584 6.870731 5.983910 4.909987 4.828807 48 H 3.557779 5.132191 4.545767 4.418211 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596987715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000006 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000220 0.000000665 0.000000215 2 9 0.000000450 0.000001006 0.000000625 3 9 -0.000000271 0.000000420 -0.000000076 4 8 -0.000000095 -0.000000014 -0.000000062 5 7 0.000000392 0.000000377 0.000000925 6 7 0.000000811 -0.000000935 -0.000000352 7 7 0.000000719 0.000000213 0.000001092 8 7 -0.000000278 0.000000010 0.000000025 9 7 -0.000000517 -0.000002007 -0.000001097 10 6 0.000000959 -0.000000899 0.000000268 11 6 0.000001131 -0.000000981 -0.000000071 12 6 0.000000492 0.000000287 0.000000465 13 6 0.000000078 0.000000412 0.000000110 14 6 -0.000000197 0.000000602 0.000000057 15 6 -0.000000516 0.000000840 -0.000000081 16 6 0.000000114 0.000000390 0.000000233 17 6 -0.000000076 0.000000157 -0.000000003 18 6 -0.000000017 -0.000000024 -0.000000394 19 6 -0.000000316 -0.000001757 -0.000000823 20 6 -0.000000274 -0.000000523 -0.000000297 21 6 -0.000000132 -0.000000662 -0.000000437 22 6 -0.000000212 -0.000001109 -0.000000505 23 6 -0.000000393 -0.000001280 -0.000000769 24 6 -0.000000441 -0.000001099 -0.000000752 25 6 -0.000000500 -0.000000705 -0.000000553 26 6 0.000000009 0.000000564 0.000000206 27 6 -0.000000097 0.000000390 0.000000003 28 6 -0.000000163 0.000000580 0.000000233 29 6 0.000000020 0.000000951 0.000000297 30 6 0.000000184 0.000001120 0.000000487 31 6 0.000000049 0.000000934 0.000000616 32 1 0.000000934 -0.000001029 0.000000247 33 1 0.000000841 0.000000248 0.000000660 34 1 -0.000000172 -0.000000178 -0.000000099 35 1 -0.000000037 0.000000912 0.000000289 36 1 -0.000000077 0.000000177 0.000000037 37 1 0.000000017 -0.000000557 -0.000000179 38 1 -0.000000096 -0.000001248 -0.000000492 39 1 -0.000000604 -0.000001261 -0.000000876 40 1 -0.000000497 -0.000000553 -0.000000546 41 1 -0.000000272 0.000000118 -0.000000157 42 1 -0.000000014 0.000001101 0.000000383 43 1 0.000000288 0.000001391 0.000000706 44 1 0.000000532 0.000000423 0.000000501 45 1 0.000000439 0.000000026 0.000000342 46 1 -0.000000699 0.000000531 -0.000000271 47 1 -0.000000706 0.000000988 -0.000000101 48 1 -0.000000573 0.000000990 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000090 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= 5.05D-11 DEPred=-1.54D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00245 0.00307 0.00374 0.00812 Eigenvalues --- 0.00925 0.01033 0.01385 0.01456 0.01643 Eigenvalues --- 0.01814 0.01889 0.02038 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02221 0.02225 Eigenvalues --- 0.02237 0.02241 0.02249 0.02260 0.02266 Eigenvalues --- 0.02276 0.02297 0.02300 0.02330 0.02433 Eigenvalues --- 0.02506 0.02519 0.02974 0.03243 0.04382 Eigenvalues --- 0.04662 0.04959 0.05183 0.05416 0.05523 Eigenvalues --- 0.05604 0.05974 0.06608 0.06735 0.07015 Eigenvalues --- 0.07517 0.08471 0.08545 0.09536 0.12726 Eigenvalues --- 0.15224 0.15713 0.15803 0.15974 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16039 0.16074 0.16194 0.17149 0.17350 Eigenvalues --- 0.18773 0.19389 0.20754 0.22038 0.22147 Eigenvalues --- 0.22374 0.22997 0.23331 0.23398 0.23705 Eigenvalues --- 0.24145 0.24261 0.24526 0.24837 0.24992 Eigenvalues --- 0.24996 0.25156 0.25770 0.25871 0.26364 Eigenvalues --- 0.27811 0.29089 0.29563 0.30276 0.30566 Eigenvalues --- 0.31776 0.32999 0.34003 0.34553 0.34653 Eigenvalues --- 0.34711 0.34907 0.34970 0.35073 0.35485 Eigenvalues --- 0.35534 0.35568 0.35590 0.35604 0.35666 Eigenvalues --- 0.35794 0.35930 0.36070 0.36266 0.36407 Eigenvalues --- 0.38708 0.40489 0.40626 0.42339 0.42769 Eigenvalues --- 0.43319 0.43689 0.45824 0.46102 0.46758 Eigenvalues --- 0.46941 0.47031 0.47268 0.47470 0.48014 Eigenvalues --- 0.48270 0.48643 0.49601 0.51517 0.52058 Eigenvalues --- 0.52615 0.53169 0.54040 0.55791 0.60065 Eigenvalues --- 0.64735 0.66892 1.31138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.21864986D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27469 0.72531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 -0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 -0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A59 2.09548 -0.00000 -0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 -0.00000 0.00000 -0.00000 2.09947 A63 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 0.00000 2.08379 A65 2.09205 0.00000 -0.00000 0.00000 -0.00000 2.09205 A66 2.10594 0.00000 0.00000 -0.00000 0.00000 2.10594 A67 2.13525 -0.00000 -0.00000 0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 -0.00000 -0.00000 -0.00000 2.06814 A73 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.663368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926432 6.673213 2 9 0 -1.990505 10.818685 2.821761 3 9 0 2.366493 9.377838 -0.055838 4 8 0 1.084618 8.418786 4.468692 5 7 0 1.126021 11.196773 5.089682 6 7 0 2.141852 10.917916 5.937923 7 7 0 2.704277 12.620391 4.567918 8 7 0 -0.492100 7.381578 6.489921 9 7 0 3.768871 4.254767 11.990745 10 6 0 3.060108 11.794852 5.586295 11 6 0 1.482614 12.211061 4.283782 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055168 9.191390 4.179112 14 6 0 -1.350968 8.338842 4.373506 15 6 0 -1.368161 7.117337 3.443822 16 6 0 -1.477976 7.879390 5.803049 17 6 0 -2.193714 7.228982 8.033986 18 6 0 -0.874371 7.013043 7.765467 19 6 0 2.985226 4.722733 11.279109 20 6 0 0.121155 6.430269 8.682392 21 6 0 -0.114479 6.371679 10.060248 22 6 0 0.818118 5.810345 10.914304 23 6 0 2.013883 5.302232 10.397594 24 6 0 2.264550 5.362489 9.024183 25 6 0 1.322726 5.922998 8.178264 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178333 9.295790 1.965428 28 6 0 1.282408 9.735487 0.657634 29 6 0 0.319157 10.525746 0.057531 30 6 0 -0.792651 10.886029 0.808267 31 6 0 -0.894024 10.445756 2.114494 32 1 0 4.017908 11.846059 6.084943 33 1 0 0.829196 12.615832 3.524560 34 1 0 0.914571 7.975120 5.322579 35 1 0 -2.207735 8.974002 4.140208 36 1 0 -2.743967 7.003270 8.934615 37 1 0 -1.027633 6.782440 10.475259 38 1 0 0.628728 5.771009 11.980543 39 1 0 3.191962 4.968457 8.625193 40 1 0 1.511657 5.964424 7.112856 41 1 0 1.953733 8.678751 2.398040 42 1 0 0.439324 10.848505 -0.969361 43 1 0 -1.581458 11.502772 0.394736 44 1 0 -0.929548 11.081280 4.840448 45 1 0 -0.240728 10.104601 6.146319 46 1 0 -0.485606 6.499241 3.616780 47 1 0 -2.258763 6.512949 3.627398 48 1 0 -1.376613 7.427127 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648256 4.234180 4.799412 0.000000 5 N 5.481311 3.872874 5.596756 2.846850 0.000000 6 N 5.975061 5.176552 6.192534 3.085779 1.352474 7 N 7.665019 5.323175 5.657506 4.504068 2.188566 8 N 2.551392 5.245410 7.416439 2.765359 4.374323 9 N 9.342164 12.661979 13.165587 9.006972 10.139072 10 C 7.252824 5.839884 6.177113 4.068097 2.084469 11 C 6.630498 4.017310 5.257442 3.817583 1.343656 12 C 4.117669 2.996699 5.825613 2.421326 1.449036 13 C 4.045115 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697949 3.804504 5.595099 2.959773 5.056837 16 C 1.734686 4.217846 7.166020 2.939106 4.277233 17 C 1.718449 6.332026 9.531963 4.987426 5.952557 18 C 2.540095 6.337894 8.790237 4.084419 5.353970 19 C 8.187594 11.551852 12.269225 7.978402 9.147614 20 C 3.984893 7.619994 9.491384 4.757912 6.052840 21 C 4.699827 8.700060 10.841006 6.074042 7.037535 22 C 6.072424 9.922756 11.639093 6.958513 7.939435 23 C 6.758344 10.191154 11.225379 6.762272 7.981719 24 C 6.291583 9.292234 9.928756 5.611211 7.128493 25 C 4.977369 7.977304 8.990318 4.477341 6.114796 26 C 5.273269 2.370106 3.620679 2.360342 3.013543 27 C 6.427484 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669354 29 C 7.835444 3.614045 2.349921 4.948085 5.140413 30 C 6.923299 2.343832 3.605760 4.796888 4.701954 31 C 5.609938 1.357046 4.059773 3.683188 3.673738 32 H 8.040566 6.914108 6.821179 4.791936 3.126520 33 H 6.811635 3.416779 5.066274 4.309503 2.133410 34 H 4.120415 4.772779 5.744829 0.977179 3.236974 35 H 2.847219 2.277794 6.220406 3.354960 4.117784 36 H 2.453749 7.245142 10.610543 6.050308 6.880827 37 H 4.423547 8.706000 11.364867 6.574046 7.288964 38 H 6.769142 10.780664 12.684775 7.977874 8.784656 39 H 7.115258 9.734628 9.771610 5.798463 7.453850 40 H 4.919225 7.364950 7.985757 3.632886 5.623115 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867062 4.503062 2.590631 5.991023 6.107770 43 H 7.359313 2.554553 4.506071 5.763337 5.428314 44 H 4.184230 2.295580 6.143226 3.359158 2.073842 45 H 3.537525 3.824176 6.767018 2.722672 2.043850 46 H 4.194059 4.642669 5.468904 2.622215 5.180115 47 H 3.433958 4.388665 6.570145 3.939313 5.960977 48 H 4.592919 3.472680 4.882120 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430870 0.000000 9 N 9.147754 11.234563 7.628361 0.000000 10 C 1.317518 1.358390 5.736873 9.918277 0.000000 11 C 2.200682 1.319373 5.664843 11.310476 2.087643 12 C 2.439519 3.602997 3.364771 10.018044 3.476899 13 C 3.301697 4.418570 2.967519 10.000757 4.296873 14 C 4.615063 5.900379 2.476534 10.045633 5.733450 15 C 5.743268 6.937720 3.180570 10.374647 6.788144 16 C 4.727999 6.441574 1.300600 8.885655 5.997668 17 C 6.066205 8.066675 2.302805 7.749472 7.378414 18 C 5.261706 7.380610 1.381654 6.857168 6.564648 19 C 8.223128 10.367837 6.488265 1.157375 9.079020 20 C 5.635095 7.868865 2.467387 5.383664 6.855801 21 C 6.538567 8.783933 3.729575 4.825820 7.713952 22 C 7.252856 9.497944 4.874485 3.505066 8.320368 23 C 7.172234 9.381750 5.086604 2.591389 8.148454 24 C 6.356321 8.528118 4.254212 3.505784 7.336707 25 C 5.535277 7.732940 2.876030 4.827176 6.649471 26 C 4.024810 4.375997 4.427237 11.338633 4.659345 27 C 4.397770 4.489369 5.188988 11.516501 4.785088 28 C 5.478890 5.063073 6.534933 12.831999 5.629644 29 C 6.168875 5.515426 7.205524 13.915003 6.300053 30 C 5.909796 5.419547 6.682267 13.777842 6.204776 31 C 4.904904 4.867863 5.356780 12.554332 5.432183 32 H 2.098250 2.150949 6.358913 9.621239 1.081043 33 H 3.229598 2.145821 6.159270 12.256647 3.146701 34 H 3.247293 5.034989 1.921901 8.151840 4.388989 35 H 5.092100 6.132451 3.316680 10.937181 6.148051 36 H 6.940882 8.961220 3.345228 7.701380 8.237584 37 H 6.909067 9.105247 4.065548 5.629589 8.107766 38 H 8.080436 10.303832 5.830705 3.487061 9.115081 39 H 6.612127 8.674758 4.894370 3.488426 7.473417 40 H 5.129785 7.225023 2.532077 5.640190 6.222698 41 H 4.192853 4.561602 4.940470 10.718505 4.593377 42 H 7.114351 6.239476 8.278166 14.917360 7.123251 43 H 6.703135 6.085396 7.437891 14.684244 6.970059 44 H 3.265675 3.955733 4.074299 10.945463 4.121022 45 H 2.526182 4.182536 2.756103 9.189927 3.750479 46 H 5.640561 6.967676 3.005578 9.657200 6.670425 47 H 6.641360 7.925730 3.474140 10.553546 7.747655 48 H 6.090945 6.952285 4.187141 11.338860 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390301 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897328 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976793 2.526440 1.506924 2.481680 17 C 7.238821 4.809026 4.825400 3.916774 4.665148 18 C 6.685574 4.390990 4.275306 3.672913 4.351014 19 C 10.357002 8.948235 8.923164 8.919987 9.277814 20 C 7.390459 5.362304 5.285302 4.937235 5.489330 21 C 8.367594 6.395671 6.522427 6.143099 6.775309 22 C 9.239834 7.469646 7.586627 7.340318 7.892790 23 C 9.240825 7.658382 7.620764 7.538757 7.942781 24 C 8.365749 6.821830 6.596688 6.599957 6.885964 25 C 7.398127 5.630724 5.345484 5.240336 5.575146 26 C 3.312827 2.515549 1.525465 2.537308 2.998127 27 C 3.737133 3.583753 2.536300 3.621043 3.662777 28 C 4.395168 4.718872 3.806042 4.763717 4.652212 29 C 4.696288 5.076329 4.348339 5.118546 5.092275 30 C 4.360246 4.386169 3.844252 4.417104 4.634695 31 C 3.670220 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596851 4.875086 5.921853 34 H 4.398291 2.663168 1.930602 2.483082 3.078374 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161821 5.770161 5.884923 4.952566 5.661683 37 H 8.608464 6.547849 6.811035 6.305420 7.047640 38 H 10.071917 8.327705 8.545704 8.269218 8.869936 39 H 8.615395 7.278333 6.938636 7.076337 7.229040 40 H 6.857475 5.149397 4.634124 4.619147 4.804620 41 H 4.031772 3.830087 2.733258 3.865107 3.816629 42 H 5.526349 6.123268 5.431144 6.168451 6.055147 43 H 5.001489 5.062518 4.689728 5.088633 5.345508 44 H 2.721178 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737408 4.183101 46 H 6.078130 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710951 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289557 6.767929 27 C 4.877448 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530918 7.911049 11.867731 8.756124 29 C 6.576007 8.989272 8.554290 12.911495 9.549888 30 C 5.870042 8.218758 7.962997 12.723879 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783706 7.981254 7.079308 8.876236 7.159763 33 H 5.740073 7.647945 7.230400 11.273088 8.084908 34 H 2.442191 4.191645 3.177044 7.095484 3.782118 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784256 4.022109 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776883 6.921495 42 H 7.639190 10.054556 9.629839 13.929527 10.619716 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388137 5.161104 5.010921 9.859662 6.123431 45 H 2.569081 3.955581 3.546953 8.106591 4.479212 46 H 2.769365 4.791854 4.198421 8.597322 5.102287 47 H 2.685190 4.464857 4.392067 9.447379 5.587827 48 H 3.436919 5.698826 5.407266 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032416 9.071569 9.026778 7.926120 6.719310 27 C 8.703327 9.610435 9.367394 8.153327 7.070779 28 C 10.083435 10.991887 10.726399 9.491409 8.431879 29 C 10.839680 11.847087 11.707864 10.528277 9.388224 30 C 10.316899 11.423183 11.445986 10.361333 9.133638 31 C 8.963303 10.092329 10.174551 9.141115 7.882805 32 H 7.927705 8.366076 8.089298 7.331444 6.835836 33 H 9.088189 10.046048 10.105980 9.215046 8.166673 34 H 5.106415 5.996911 5.840256 4.727595 3.540160 35 H 6.797108 8.065537 8.393976 7.543048 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057821 8.683165 7.416196 6.434542 42 H 11.916415 12.913095 12.745511 11.545507 10.426892 43 H 11.040936 12.199303 12.305703 11.267750 10.007570 44 H 7.077498 8.229752 8.540670 7.772417 6.543823 45 H 5.410128 6.503496 6.798482 6.086554 4.904996 46 H 6.455407 7.445006 7.325278 6.172160 4.940572 47 H 6.782291 7.941023 8.096721 7.135068 5.821124 48 H 7.837365 8.942391 8.944929 7.837946 6.554829 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628186 5.615823 6.433752 7.194003 7.204612 33 H 3.163581 3.684490 4.089138 4.080305 3.605669 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093915 36 H 7.308988 8.319234 9.601309 10.029615 9.215258 37 H 8.331970 9.143328 10.509165 11.151468 10.504541 38 H 10.046895 10.631495 12.014685 12.839843 12.369458 39 H 8.150182 8.193473 9.479081 10.608549 10.582964 40 H 5.905597 6.140450 7.479530 8.485595 8.323452 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919334 4.974353 4.039226 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319659 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194739 3.927612 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469342 0.000000 33 H 3.109180 4.161249 0.000000 34 H 4.434734 5.019569 4.977586 0.000000 35 H 2.827616 7.126664 4.781725 3.484905 0.000000 36 H 7.860473 8.791825 8.575374 5.232227 5.211302 37 H 9.129081 8.388838 9.262208 5.634248 6.806502 38 H 11.023200 9.118710 10.880967 7.019138 8.931716 39 H 9.438500 7.378108 9.491126 5.013362 8.081845 40 H 7.131147 6.475456 7.588336 2.757626 5.632768 41 H 3.363394 5.280711 4.246673 3.182433 4.521077 42 H 3.383813 7.972740 4.844664 6.933305 6.052138 43 H 2.132467 7.990570 4.104382 6.554245 4.562396 44 H 2.799282 5.158583 2.679477 3.644373 2.562171 45 H 4.098633 4.601350 3.784791 2.558896 3.028507 46 H 4.242482 7.413631 6.256988 2.654894 3.060090 47 H 4.429262 8.595242 6.840412 3.883507 2.514430 48 H 3.070035 7.888274 5.749648 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816235 10.101236 7.353702 5.458250 42 H 11.090893 12.233731 13.911034 11.584795 9.504019 43 H 9.722472 11.144739 13.113693 11.542237 9.239794 44 H 6.056771 7.088070 9.033723 8.287204 6.107825 45 H 4.864057 5.513229 7.319436 6.656437 4.598489 46 H 5.799449 6.885690 8.469037 6.399375 4.061728 47 H 5.351858 6.962866 8.869223 7.554721 5.163851 48 H 6.692000 8.110931 9.929671 8.105603 5.719786 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973432 4.512981 0.000000 45 H 4.571465 7.186708 6.069032 1.770219 0.000000 46 H 3.490841 6.387823 6.051263 4.763353 4.411026 47 H 4.893582 6.870729 5.983910 4.909985 4.828808 48 H 3.557775 5.132190 4.545767 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596603661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2115 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000000630 0.000000202 2 9 0.000000350 0.000001037 0.000000639 3 9 -0.000000294 0.000000451 -0.000000042 4 8 -0.000000099 -0.000000027 -0.000000057 5 7 0.000000492 -0.000000003 0.000000564 6 7 0.000000758 -0.000000583 0.000000187 7 7 0.000000904 -0.000000407 0.000000628 8 7 -0.000000146 0.000000043 -0.000000184 9 7 -0.000000475 -0.000002047 -0.000001073 10 6 0.000000864 -0.000000689 0.000000327 11 6 0.000001043 -0.000000312 0.000000250 12 6 0.000000420 0.000000182 0.000000418 13 6 0.000000082 0.000000322 0.000000145 14 6 -0.000000153 0.000000615 0.000000172 15 6 -0.000000568 0.000000800 -0.000000085 16 6 -0.000000272 0.000000448 0.000000003 17 6 -0.000000144 0.000000244 0.000000016 18 6 -0.000000222 -0.000000128 -0.000000080 19 6 -0.000000480 -0.000001664 -0.000000954 20 6 -0.000000219 -0.000000510 -0.000000310 21 6 -0.000000107 -0.000000660 -0.000000302 22 6 -0.000000129 -0.000001064 -0.000000535 23 6 -0.000000371 -0.000001299 -0.000000724 24 6 -0.000000494 -0.000001164 -0.000000703 25 6 -0.000000372 -0.000000783 -0.000000554 26 6 -0.000000004 0.000000582 0.000000200 27 6 -0.000000122 0.000000405 0.000000051 28 6 -0.000000140 0.000000593 0.000000127 29 6 -0.000000008 0.000000960 0.000000347 30 6 0.000000165 0.000001087 0.000000531 31 6 0.000000200 0.000000888 0.000000452 32 1 0.000000897 -0.000001037 0.000000254 33 1 0.000000870 0.000000188 0.000000633 34 1 -0.000000157 -0.000000118 -0.000000144 35 1 -0.000000001 0.000000888 0.000000317 36 1 -0.000000047 0.000000191 0.000000029 37 1 0.000000040 -0.000000492 -0.000000174 38 1 -0.000000081 -0.000001188 -0.000000512 39 1 -0.000000640 -0.000001323 -0.000000899 40 1 -0.000000517 -0.000000621 -0.000000578 41 1 -0.000000253 0.000000135 -0.000000127 42 1 -0.000000009 0.000001099 0.000000394 43 1 0.000000284 0.000001373 0.000000700 44 1 0.000000579 0.000000439 0.000000539 45 1 0.000000455 0.000000023 0.000000334 46 1 -0.000000694 0.000000534 -0.000000277 47 1 -0.000000682 0.000000991 -0.000000110 48 1 -0.000000573 0.000000970 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000069 Search for a local minimum. Step number 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= -2.46D-11 DEPred=-2.66D-11 R= 9.22D-01 Trust test= 9.22D-01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00298 0.00364 0.00417 0.00784 Eigenvalues --- 0.00927 0.01007 0.01389 0.01445 0.01636 Eigenvalues --- 0.01814 0.01894 0.02045 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02220 0.02225 Eigenvalues --- 0.02237 0.02239 0.02249 0.02260 0.02266 Eigenvalues --- 0.02278 0.02298 0.02301 0.02327 0.02449 Eigenvalues --- 0.02504 0.02515 0.02944 0.03220 0.04365 Eigenvalues --- 0.04646 0.04931 0.05159 0.05386 0.05522 Eigenvalues --- 0.05604 0.05983 0.06289 0.06725 0.06984 Eigenvalues --- 0.07326 0.08389 0.08547 0.09533 0.12764 Eigenvalues --- 0.14927 0.15685 0.15744 0.15970 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16032 0.16059 0.16197 0.17078 0.17280 Eigenvalues --- 0.18790 0.19335 0.20830 0.22030 0.22057 Eigenvalues --- 0.22381 0.22997 0.23241 0.23308 0.23679 Eigenvalues --- 0.24103 0.24202 0.24567 0.24827 0.24987 Eigenvalues --- 0.24999 0.25157 0.25744 0.25864 0.26336 Eigenvalues --- 0.27597 0.29033 0.29554 0.30210 0.30547 Eigenvalues --- 0.31714 0.33007 0.33983 0.34539 0.34650 Eigenvalues --- 0.34708 0.34894 0.34943 0.35074 0.35484 Eigenvalues --- 0.35533 0.35568 0.35592 0.35602 0.35674 Eigenvalues --- 0.35795 0.35930 0.36063 0.36265 0.36403 Eigenvalues --- 0.38598 0.40462 0.40581 0.42378 0.42751 Eigenvalues --- 0.43216 0.43617 0.45760 0.46103 0.46760 Eigenvalues --- 0.46843 0.47033 0.47264 0.47484 0.47808 Eigenvalues --- 0.48238 0.48628 0.49575 0.51532 0.52015 Eigenvalues --- 0.52599 0.53165 0.54048 0.55763 0.60005 Eigenvalues --- 0.64529 0.66836 1.31080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.34442372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31641340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.482652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977877 7.926462 6.673225 2 9 0 -1.990523 10.818661 2.821741 3 9 0 2.366509 9.377856 -0.055827 4 8 0 1.084621 8.418811 4.468703 5 7 0 1.126001 11.196785 5.089690 6 7 0 2.141801 10.917952 5.937975 7 7 0 2.704280 12.620383 4.567937 8 7 0 -0.492098 7.381575 6.489917 9 7 0 3.768870 4.254724 11.990719 10 6 0 3.060070 11.794877 5.586355 11 6 0 1.482627 12.211044 4.283768 12 6 0 -0.101972 10.427936 5.115409 13 6 0 -0.055172 9.191399 4.179111 14 6 0 -1.350965 8.338838 4.373504 15 6 0 -1.368141 7.117328 3.443827 16 6 0 -1.477973 7.879395 5.803049 17 6 0 -2.193702 7.229012 8.033997 18 6 0 -0.874364 7.013054 7.765469 19 6 0 2.985226 4.722700 11.279088 20 6 0 0.121162 6.430271 8.682388 21 6 0 -0.114445 6.371727 10.060251 22 6 0 0.818151 5.810382 10.914301 23 6 0 2.013885 5.302211 10.397579 24 6 0 2.264525 5.362423 9.024161 25 6 0 1.322703 5.922944 8.178248 26 6 0 0.069151 9.649635 2.729419 27 6 0 1.178339 9.295802 1.965432 28 6 0 1.282416 9.735494 0.657637 29 6 0 0.319159 10.525738 0.057526 30 6 0 -0.792658 10.886010 0.808254 31 6 0 -0.894033 10.445742 2.114482 32 1 0 4.017852 11.846098 6.085038 33 1 0 0.829238 12.615791 3.524507 34 1 0 0.914570 7.975139 5.322587 35 1 0 -2.207737 8.973988 4.140198 36 1 0 -2.743950 7.003312 8.934631 37 1 0 -1.027575 6.782533 10.475270 38 1 0 0.628782 5.771082 11.980546 39 1 0 3.191914 4.968345 8.625162 40 1 0 1.511612 5.964335 7.112834 41 1 0 1.953745 8.678776 2.398053 42 1 0 0.439327 10.848494 -0.969367 43 1 0 -1.581471 11.502742 0.394715 44 1 0 -0.929567 11.081293 4.840422 45 1 0 -0.240766 10.104622 6.146309 46 1 0 -0.485579 6.499242 3.616792 47 1 0 -2.258737 6.512931 3.627402 48 1 0 -1.376591 7.427112 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648249 4.234180 4.799415 0.000000 5 N 5.481279 3.872892 5.596759 2.846836 0.000000 6 N 5.975007 5.176570 6.192580 3.085789 1.352474 7 N 7.664988 5.323211 5.657496 4.504037 2.188566 8 N 2.551392 5.245412 7.416437 2.765358 4.374324 9 N 9.342163 12.661992 13.165575 9.006971 10.139091 10 C 7.252774 5.839913 6.177154 4.068091 2.084470 11 C 6.630479 4.017341 5.257403 3.817544 1.343657 12 C 4.117645 2.996699 5.825611 2.421325 1.449036 13 C 4.045105 2.869846 4.882009 1.407084 2.499179 14 C 2.847036 2.994415 5.875214 2.438757 3.849174 15 C 3.697967 3.804500 5.595103 2.959776 5.056835 16 C 1.734685 4.217842 7.166022 2.939105 4.277224 17 C 1.718450 6.332019 9.531962 4.987418 5.952528 18 C 2.540095 6.337894 8.790234 4.084414 5.353957 19 C 8.187593 11.551863 12.269213 7.978401 9.147631 20 C 3.984893 7.619998 9.491378 4.757908 6.052837 21 C 4.699829 8.700053 10.840986 6.074020 7.037498 22 C 6.072426 9.922754 11.639072 6.958494 7.939409 23 C 6.758343 10.191164 11.225369 6.762269 7.981731 24 C 6.291580 9.292253 9.928760 5.611227 7.128540 25 C 4.977366 7.977322 8.990325 4.477360 6.114841 26 C 5.273263 2.370106 3.620679 2.360343 3.013551 27 C 6.427483 3.618570 2.346055 2.654103 3.657521 28 C 7.590125 4.070471 1.346177 4.036955 4.669361 29 C 7.835442 3.614045 2.349921 4.948087 5.140426 30 C 6.923293 2.343832 3.605760 4.796889 4.701971 31 C 5.609930 1.357046 4.059773 3.683189 3.673753 32 H 8.040507 6.914138 6.821244 4.791939 3.126520 33 H 6.811634 3.416813 5.066183 4.309450 2.133410 34 H 4.120405 4.772778 5.744831 0.977179 3.236966 35 H 2.847219 2.277790 6.220407 3.354961 4.117787 36 H 2.453750 7.245134 10.610542 6.050298 6.880794 37 H 4.423551 8.705981 11.364837 6.574011 7.288895 38 H 6.769145 10.780655 12.684747 7.977847 8.784611 39 H 7.115254 9.734657 9.771624 5.798495 7.453927 40 H 4.919219 7.364978 7.985780 3.632933 5.623197 41 H 6.569929 4.507313 2.584689 2.260653 3.777624 42 H 8.867061 4.503062 2.590630 5.991025 6.107782 43 H 7.359307 2.554554 4.506071 5.763337 5.428333 44 H 4.184221 2.295578 6.143213 3.359157 2.073845 45 H 3.537485 3.824167 6.767020 2.722677 2.043849 46 H 4.194077 4.642665 5.468909 2.622218 5.180109 47 H 3.433987 4.388660 6.570150 3.939315 5.960975 48 H 4.592935 3.472675 4.882126 3.366126 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430859 0.000000 9 N 9.147768 11.234558 7.628359 0.000000 10 C 1.317518 1.358390 5.736859 9.918275 0.000000 11 C 2.200681 1.319373 5.664839 11.310483 2.087643 12 C 2.439517 3.602998 3.364787 10.018077 3.476899 13 C 3.301708 4.418562 2.967523 10.000764 4.296879 14 C 4.615063 5.900376 2.476532 10.045629 5.733449 15 C 5.743275 6.937712 3.180557 10.374620 6.788147 16 C 4.727980 6.441561 1.300600 8.885654 5.997649 17 C 6.066149 8.066639 2.302805 7.749471 7.378359 18 C 5.261673 7.380585 1.381654 6.857167 6.564612 19 C 8.223138 10.367829 6.488263 1.157375 9.079014 20 C 5.635074 7.868843 2.467387 5.383663 6.855771 21 C 6.538498 8.783873 3.729571 4.825820 7.713874 22 C 7.252802 9.497891 4.874482 3.505066 8.320300 23 C 7.172236 9.381738 5.086602 2.591389 8.148440 24 C 6.356375 8.528147 4.254214 3.505784 7.336747 25 C 5.535327 7.732967 2.876033 4.827176 6.649507 26 C 4.024840 4.376003 4.427238 11.338636 4.659372 27 C 4.397809 4.489361 5.188987 11.516496 4.785119 28 C 5.478934 5.063075 6.534931 12.831993 5.629686 29 C 6.168917 5.515447 7.205523 13.915000 6.300100 30 C 5.909832 5.419580 6.682268 13.777845 6.204821 31 C 4.904933 4.867890 5.356781 12.554339 5.432218 32 H 2.098250 2.150950 6.358895 9.621228 1.081043 33 H 3.229598 2.145821 6.159269 12.256656 3.146701 34 H 3.247298 5.034963 1.921898 8.151840 4.388980 35 H 5.092099 6.132460 3.316682 10.937183 6.148055 36 H 6.940816 8.961179 3.345228 7.701378 8.237518 37 H 6.908956 9.105153 4.065541 5.629590 8.107646 38 H 8.080356 10.303756 5.830701 3.487061 9.114985 39 H 6.612225 8.674822 4.894374 3.488425 7.473504 40 H 5.129887 7.225090 2.532084 5.640190 6.222787 41 H 4.192889 4.561575 4.940468 10.718496 4.593399 42 H 7.114395 6.239499 8.278165 14.917356 7.123302 43 H 6.703168 6.085439 7.437892 14.684251 6.970106 44 H 3.265670 3.955741 4.074325 10.945506 4.121022 45 H 2.526170 4.182536 2.756123 9.189974 3.750471 46 H 5.640568 6.967657 3.005562 9.657166 6.670424 47 H 6.641361 7.925724 3.474125 10.553512 7.747654 48 H 6.090961 6.952284 4.187130 11.338833 6.994995 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390286 1.551731 0.000000 14 C 4.799091 2.544551 1.563242 0.000000 15 C 5.897315 3.918865 2.562479 1.535149 0.000000 16 C 5.462285 2.976793 2.526439 1.506924 2.481681 17 C 7.238802 4.809013 4.825393 3.916775 4.665157 18 C 6.685562 4.390994 4.275304 3.672911 4.351009 19 C 10.357007 8.948266 8.923171 8.919983 9.277789 20 C 7.390452 5.362319 5.285303 4.937233 5.489317 21 C 8.367557 6.395659 6.522413 6.143094 6.775304 22 C 9.239804 7.469645 7.586617 7.340312 7.892780 23 C 9.240827 7.658409 7.620769 7.538753 7.942759 24 C 8.365781 6.821882 6.596708 6.599956 6.885933 25 C 7.398158 5.630776 5.345506 5.240336 5.575118 26 C 3.312814 2.515548 1.525465 2.537308 2.998126 27 C 3.737099 3.583751 2.536301 3.621045 3.662780 28 C 4.395140 4.718870 3.806043 4.763718 4.652215 29 C 4.696279 5.076327 4.348339 5.118546 5.092276 30 C 4.360257 4.386167 3.844252 4.417103 4.634694 31 C 3.670232 3.103746 2.557295 3.122661 3.615284 32 H 3.131314 4.463666 5.222022 6.637350 7.638468 33 H 1.080376 2.860913 3.596824 4.875080 5.921830 34 H 4.398264 2.663174 1.930603 2.483080 3.078368 35 H 4.911001 2.738476 2.163866 1.091745 2.153379 36 H 8.161799 5.770145 5.884915 4.952568 5.661695 37 H 8.608400 6.547811 6.811008 6.305412 7.047643 38 H 10.071870 8.327689 8.545687 8.269212 8.869930 39 H 8.615454 7.278405 6.938669 7.076338 7.229001 40 H 6.857538 5.149475 4.634165 4.619149 4.804579 41 H 4.031724 3.830085 2.733258 3.865109 3.816633 42 H 5.526342 6.123265 5.431144 6.168451 6.055148 43 H 5.001512 5.062516 4.689727 5.088632 5.345507 44 H 2.721191 1.089682 2.184856 2.813654 4.225618 45 H 3.297902 1.089290 2.176761 2.737402 4.183098 46 H 6.078106 4.222280 2.783732 2.169244 1.091266 47 H 6.848146 4.710951 3.512017 2.171325 1.091859 48 H 5.883794 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027202 2.500960 3.716560 1.399087 22 C 5.973098 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196428 4.265790 1.434014 2.792275 24 C 5.542292 4.933595 3.763178 2.452214 2.418907 25 C 4.160896 3.753894 2.487133 3.717497 1.398299 26 C 3.869696 6.254475 5.762254 10.289559 6.767928 27 C 4.877449 7.243601 6.562389 10.531965 7.378779 28 C 6.127000 8.530916 7.911046 11.867725 8.756121 29 C 6.576006 8.989269 8.554287 12.911492 9.549885 30 C 5.870041 8.218754 7.962996 12.723882 9.093441 31 C 4.531297 6.861279 6.611912 11.480064 7.764794 32 H 6.783683 7.981186 7.079261 8.876220 7.159721 33 H 5.740072 7.647944 7.230399 11.273096 8.084909 34 H 2.442187 4.191635 3.177037 7.095483 3.782113 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820333 2.742082 2.723901 4.581660 2.158265 38 H 6.858926 5.066283 4.644225 2.672822 3.401478 39 H 6.184365 5.870685 4.631903 2.673273 3.401474 40 H 3.784258 4.022101 2.686750 4.590302 2.148010 41 H 4.899969 7.146117 6.291421 9.776875 6.921489 42 H 7.639190 10.054554 9.629836 13.929524 10.619714 43 H 6.510717 8.774863 8.659405 13.612247 9.864808 44 H 3.388149 5.161107 5.010939 9.859702 6.123458 45 H 2.569074 3.955559 3.546958 8.106635 4.479234 46 H 2.769366 4.791862 4.198413 8.597289 5.102270 47 H 2.685191 4.464872 4.392062 9.447348 5.587811 48 H 3.436920 5.698834 5.407261 10.257749 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032402 9.071558 9.026780 7.926135 6.719327 27 C 8.703309 9.610418 9.367390 8.153338 7.070791 28 C 10.083417 10.991870 10.726393 9.491418 8.431889 29 C 10.839665 11.847074 11.707862 10.528286 9.388234 30 C 10.316888 11.423174 11.445988 10.361347 9.133651 31 C 8.963292 10.092322 10.174556 9.141131 7.882821 32 H 7.927606 8.365988 8.089274 7.331483 6.835870 33 H 9.088169 10.046032 10.105985 9.215073 8.166701 34 H 5.106395 5.996894 5.840255 4.727612 3.540180 35 H 6.797108 8.065537 8.393978 7.543052 6.170796 36 H 2.929201 4.246262 5.260319 5.271182 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264936 9.057800 8.683157 7.416204 6.434553 42 H 11.916400 12.913081 12.745507 11.545516 10.426901 43 H 11.040927 12.199297 12.305708 11.267765 10.007584 44 H 7.077503 8.229765 8.540707 7.772475 6.543880 45 H 5.410120 6.503503 6.798521 6.086622 4.905062 46 H 6.455398 7.444990 7.325249 6.172120 4.940535 47 H 6.782291 7.941014 8.096692 7.135024 5.821082 48 H 7.837359 8.942379 8.944907 7.837917 6.554803 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628221 5.615870 6.433812 7.194066 7.204667 33 H 3.163539 3.684415 4.089061 4.080253 3.605651 34 H 3.200498 3.617210 4.999592 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045923 4.093913 36 H 7.308983 8.319231 9.601307 10.029613 9.215254 37 H 8.331944 9.143299 10.509137 11.151443 10.504519 38 H 10.046876 10.631471 12.014661 12.839823 12.369442 39 H 8.150209 8.193495 9.479100 10.608568 10.582987 40 H 5.905629 6.140479 7.479555 8.485618 8.323478 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739237 3.987080 4.919323 4.974340 4.039215 45 H 3.460954 4.488628 5.708052 6.128959 5.423097 46 H 3.319658 3.649159 4.728185 5.434027 5.217846 47 H 4.008034 4.724405 5.634198 5.957531 5.405627 48 H 2.672064 3.194742 3.927616 4.237058 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469384 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434733 5.019564 4.977552 0.000000 35 H 2.827614 7.126667 4.781738 3.484903 0.000000 36 H 7.860468 8.791743 8.575374 5.232216 5.211304 37 H 9.129059 8.388693 9.262168 5.634216 6.806498 38 H 11.023186 9.118588 10.880938 7.019115 8.931714 39 H 9.438527 7.378204 9.491171 5.013392 8.081851 40 H 7.131175 6.475550 7.588384 2.757676 5.632774 41 H 3.363394 5.280751 4.246587 3.182434 4.521078 42 H 3.383812 7.972810 4.844613 6.933305 6.052138 43 H 2.132468 7.990625 4.104388 6.554245 4.562394 44 H 2.799274 5.158580 2.679498 3.644382 2.562180 45 H 4.098627 4.601340 3.784802 2.558910 3.028496 46 H 4.242480 7.413636 6.256950 2.654887 3.060090 47 H 4.429260 8.595243 6.840399 3.883501 2.514431 48 H 3.070033 7.888295 5.749622 3.755759 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316950 0.000000 38 H 4.708643 2.456096 0.000000 39 H 6.282623 4.951592 4.297981 0.000000 40 H 4.744284 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816203 10.101207 7.353723 5.458281 42 H 11.090892 12.233707 13.911013 11.584812 9.504041 43 H 9.722469 11.144719 13.113681 11.542261 9.239818 44 H 6.056771 7.088050 9.033724 8.287279 6.107902 45 H 4.864031 5.513188 7.319427 6.656526 4.598584 46 H 5.799460 6.885691 8.469026 6.399326 4.061676 47 H 5.351877 6.962883 8.869223 7.554663 5.163790 48 H 6.692011 8.110933 9.929663 8.105566 5.719751 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973418 4.512971 0.000000 45 H 4.571470 7.186705 6.069025 1.770218 0.000000 46 H 3.490844 6.387825 6.051261 4.763359 4.411026 47 H 4.893586 6.870731 5.983908 4.909994 4.828803 48 H 3.557780 5.132192 4.545766 4.418213 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598987384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000000 0.000017 -0.000020 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 558 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2967 2762. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000253 0.000000675 0.000000270 2 9 0.000000380 0.000001075 0.000000526 3 9 -0.000000122 0.000000372 -0.000000176 4 8 -0.000000081 -0.000000084 -0.000000150 5 7 0.000000783 -0.000000034 0.000000048 6 7 0.000000657 -0.000000339 0.000000701 7 7 0.000000950 -0.000000244 0.000000500 8 7 -0.000000462 0.000000189 -0.000000254 9 7 -0.000000554 -0.000001974 -0.000001142 10 6 0.000000851 -0.000001188 0.000000012 11 6 0.000000606 -0.000000141 0.000000840 12 6 0.000000572 -0.000000156 0.000000238 13 6 -0.000000212 0.000000536 0.000000046 14 6 -0.000000126 0.000000594 0.000000159 15 6 -0.000000548 0.000000905 0.000000010 16 6 0.000000424 0.000000248 0.000000140 17 6 -0.000000126 0.000000161 -0.000000141 18 6 -0.000000085 -0.000000095 -0.000000009 19 6 -0.000000321 -0.000001772 -0.000000810 20 6 -0.000000235 -0.000000506 -0.000000348 21 6 -0.000000107 -0.000000677 -0.000000465 22 6 -0.000000085 -0.000001164 -0.000000599 23 6 -0.000000423 -0.000001266 -0.000000695 24 6 -0.000000506 -0.000001071 -0.000000668 25 6 -0.000000479 -0.000000720 -0.000000541 26 6 0.000000046 0.000000521 0.000000330 27 6 0.000000003 0.000000353 -0.000000030 28 6 -0.000000460 0.000000664 0.000000452 29 6 0.000000094 0.000000953 0.000000215 30 6 0.000000246 0.000001102 0.000000478 31 6 0.000000097 0.000000958 0.000000584 32 1 0.000000951 -0.000001049 0.000000200 33 1 0.000000882 0.000000262 0.000000701 34 1 -0.000000125 -0.000000214 -0.000000126 35 1 -0.000000044 0.000000905 0.000000328 36 1 -0.000000054 0.000000191 0.000000041 37 1 -0.000000011 -0.000000550 -0.000000162 38 1 -0.000000104 -0.000001238 -0.000000503 39 1 -0.000000612 -0.000001256 -0.000000882 40 1 -0.000000490 -0.000000538 -0.000000570 41 1 -0.000000258 0.000000102 -0.000000166 42 1 -0.000000038 0.000001091 0.000000426 43 1 0.000000275 0.000001386 0.000000710 44 1 0.000000585 0.000000461 0.000000497 45 1 0.000000498 0.000000137 0.000000408 46 1 -0.000000691 0.000000521 -0.000000278 47 1 -0.000000716 0.000000951 -0.000000109 48 1 -0.000000570 0.000000965 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000083 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= 3.41D-11 DEPred=-4.48D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00244 0.00309 0.00382 0.00803 Eigenvalues --- 0.00927 0.01022 0.01393 0.01446 0.01643 Eigenvalues --- 0.01814 0.01891 0.02034 0.02118 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02224 Eigenvalues --- 0.02238 0.02241 0.02250 0.02260 0.02266 Eigenvalues --- 0.02278 0.02298 0.02300 0.02331 0.02443 Eigenvalues --- 0.02513 0.02522 0.02965 0.03219 0.04386 Eigenvalues --- 0.04664 0.04946 0.05173 0.05407 0.05523 Eigenvalues --- 0.05605 0.05976 0.06654 0.06734 0.07047 Eigenvalues --- 0.07401 0.08425 0.08541 0.09559 0.12756 Eigenvalues --- 0.15165 0.15720 0.15768 0.15977 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16031 0.16063 0.16206 0.17174 0.17331 Eigenvalues --- 0.18756 0.19410 0.20790 0.22038 0.22164 Eigenvalues --- 0.22404 0.22994 0.23282 0.23340 0.23678 Eigenvalues --- 0.24154 0.24328 0.24534 0.24846 0.24986 Eigenvalues --- 0.24997 0.25191 0.25733 0.25865 0.26402 Eigenvalues --- 0.27756 0.29113 0.29566 0.30207 0.30405 Eigenvalues --- 0.31915 0.33010 0.34036 0.34544 0.34656 Eigenvalues --- 0.34709 0.34879 0.34954 0.35077 0.35485 Eigenvalues --- 0.35533 0.35568 0.35592 0.35604 0.35679 Eigenvalues --- 0.35795 0.35928 0.36063 0.36277 0.36408 Eigenvalues --- 0.38672 0.40497 0.40551 0.42363 0.42763 Eigenvalues --- 0.43300 0.43714 0.45828 0.46104 0.46730 Eigenvalues --- 0.46865 0.47026 0.47270 0.47491 0.47772 Eigenvalues --- 0.48260 0.48623 0.49568 0.51542 0.52022 Eigenvalues --- 0.52637 0.53131 0.54035 0.55834 0.60047 Eigenvalues --- 0.64741 0.66927 1.31111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.53272166D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52112 0.47888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 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-3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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 0.000020 0.000004 NO Predicted change in Energy=-3.513300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926447 6.673220 2 9 0 -1.990515 10.818672 2.821749 3 9 0 2.366504 9.377848 -0.055830 4 8 0 1.084619 8.418799 4.468699 5 7 0 1.126010 11.196780 5.089686 6 7 0 2.141824 10.917934 5.937951 7 7 0 2.704279 12.620385 4.567926 8 7 0 -0.492100 7.381577 6.489919 9 7 0 3.768872 4.254745 11.990729 10 6 0 3.060088 11.794863 5.586325 11 6 0 1.482621 12.211051 4.283774 12 6 0 -0.101962 10.427930 5.115413 13 6 0 -0.055171 9.191395 4.179112 14 6 0 -1.350967 8.338840 4.373506 15 6 0 -1.368152 7.117333 3.443825 16 6 0 -1.477975 7.879393 5.803050 17 6 0 -2.193708 7.228997 8.033992 18 6 0 -0.874367 7.013049 7.765469 19 6 0 2.985228 4.722717 11.279097 20 6 0 0.121159 6.430271 8.682390 21 6 0 -0.114461 6.371704 10.060250 22 6 0 0.818136 5.810363 10.914302 23 6 0 2.013885 5.302221 10.397585 24 6 0 2.264537 5.362456 9.024170 25 6 0 1.322714 5.922972 8.178255 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178337 9.295796 1.965432 28 6 0 1.282414 9.735491 0.657637 29 6 0 0.319160 10.525742 0.057529 30 6 0 -0.792653 10.886019 0.808260 31 6 0 -0.894028 10.445749 2.114488 32 1 0 4.017879 11.846077 6.084991 33 1 0 0.829218 12.615809 3.524531 34 1 0 0.914569 7.975129 5.322583 35 1 0 -2.207737 8.973995 4.140203 36 1 0 -2.743959 7.003291 8.934624 37 1 0 -1.027602 6.782487 10.475265 38 1 0 0.628757 5.771046 11.980545 39 1 0 3.191938 4.968401 8.625176 40 1 0 1.511634 5.964380 7.112844 41 1 0 1.953739 8.678764 2.398049 42 1 0 0.439329 10.848499 -0.969364 43 1 0 -1.581463 11.502756 0.394724 44 1 0 -0.929559 11.081287 4.840434 45 1 0 -0.240750 10.104613 6.146314 46 1 0 -0.485593 6.499242 3.616787 47 1 0 -2.258751 6.512940 3.627401 48 1 0 -1.376603 7.427120 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481295 3.872884 5.596756 2.846843 0.000000 6 N 5.975033 5.176562 6.192556 3.085784 1.352474 7 N 7.665004 5.323194 5.657496 4.504050 2.188566 8 N 2.551392 5.245412 7.416437 2.765358 4.374323 9 N 9.342163 12.661986 13.165577 9.006970 10.139081 10 C 7.252798 5.839899 6.177129 4.068092 2.084469 11 C 6.630488 4.017326 5.257418 3.817561 1.343656 12 C 4.117657 2.996700 5.825611 2.421326 1.449036 13 C 4.045110 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697958 3.804501 5.595102 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939105 4.277228 17 C 1.718449 6.332025 9.531963 4.987421 5.952542 18 C 2.540095 6.337896 8.790235 4.084416 5.353963 19 C 8.187594 11.551858 12.269215 7.978400 9.147622 20 C 3.984893 7.619997 9.491379 4.757909 6.052838 21 C 4.699829 8.700058 10.840994 6.074030 7.037515 22 C 6.072425 9.922756 11.639080 6.958502 7.939421 23 C 6.758344 10.191160 11.225371 6.762269 7.981724 24 C 6.291581 9.292244 9.928755 5.611218 7.128516 25 C 4.977367 7.977314 8.990318 4.477349 6.114818 26 C 5.273267 2.370106 3.620679 2.360342 3.013547 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140419 30 C 6.923298 2.343832 3.605760 4.796888 4.701963 31 C 5.609935 1.357046 4.059773 3.683188 3.673746 32 H 8.040535 6.914124 6.821207 4.791936 3.126520 33 H 6.811636 3.416797 5.066224 4.309475 2.133410 34 H 4.120409 4.772780 5.744829 0.977179 3.236971 35 H 2.847219 2.277793 6.220408 3.354960 4.117785 36 H 2.453750 7.245140 10.610542 6.050302 6.880810 37 H 4.423550 8.705993 11.364850 6.574028 7.288929 38 H 6.769144 10.780661 12.684758 7.977859 8.784633 39 H 7.115256 9.734642 9.771613 5.798478 7.453888 40 H 4.919221 7.364964 7.985765 3.632908 5.623155 41 H 6.569929 4.507313 2.584688 2.260651 3.777625 42 H 8.867063 4.503062 2.590631 5.991024 6.107775 43 H 7.359312 2.554553 4.506071 5.763337 5.428324 44 H 4.184227 2.295579 6.143218 3.359158 2.073843 45 H 3.537504 3.824172 6.767019 2.722676 2.043849 46 H 4.194068 4.642666 5.468907 2.622216 5.180112 47 H 3.433972 4.388662 6.570150 3.939314 5.960976 48 H 4.592927 3.472676 4.882126 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430863 0.000000 9 N 9.147760 11.234558 7.628360 0.000000 10 C 1.317518 1.358390 5.736864 9.918273 0.000000 11 C 2.200682 1.319373 5.664840 11.310478 2.087643 12 C 2.439518 3.602997 3.364779 10.018061 3.476899 13 C 3.301703 4.418565 2.967521 10.000760 4.296875 14 C 4.615063 5.900377 2.476533 10.045631 5.733448 15 C 5.743271 6.937714 3.180563 10.374633 6.788144 16 C 4.727989 6.441567 1.300600 8.885655 5.997657 17 C 6.066175 8.066657 2.302805 7.749472 7.378386 18 C 5.261688 7.380596 1.381654 6.857168 6.564629 19 C 8.223132 10.367830 6.488264 1.157375 9.079015 20 C 5.635083 7.868852 2.467387 5.383664 6.855784 21 C 6.538530 8.783902 3.729573 4.825820 7.713911 22 C 7.252827 9.497916 4.874484 3.505066 8.320332 23 C 7.172234 9.381742 5.086603 2.591389 8.148445 24 C 6.356347 8.528131 4.254213 3.505784 7.336725 25 C 5.535301 7.732952 2.876032 4.827176 6.649487 26 C 4.024826 4.375998 4.427238 11.338633 4.659357 27 C 4.397789 4.489362 5.188987 11.516496 4.785101 28 C 5.478911 5.063069 6.534931 12.831992 5.629662 29 C 6.168896 5.515433 7.205523 13.914999 6.300074 30 C 5.909814 5.419562 6.682268 13.777842 6.204798 31 C 4.904919 4.867876 5.356781 12.554335 5.432200 32 H 2.098250 2.150949 6.358902 9.621231 1.081043 33 H 3.229598 2.145821 6.159269 12.256650 3.146701 34 H 3.247296 5.034974 1.921899 8.151839 4.388983 35 H 5.092099 6.132455 3.316681 10.937182 6.148052 36 H 6.940847 8.961199 3.345228 7.701380 8.237550 37 H 6.909009 9.105199 4.065545 5.629590 8.107704 38 H 8.080394 10.303793 5.830703 3.487061 9.115031 39 H 6.612176 8.674788 4.894371 3.488425 7.473458 40 H 5.129836 7.225054 2.532080 5.640190 6.222740 41 H 4.192871 4.561584 4.940468 10.718497 4.593384 42 H 7.114373 6.239484 8.278165 14.917355 7.123274 43 H 6.703152 6.085417 7.437892 14.684246 6.970082 44 H 3.265673 3.955737 4.074313 10.945486 4.121022 45 H 2.526176 4.182536 2.756114 9.189952 3.750475 46 H 5.640564 6.967664 3.005570 9.657182 6.670422 47 H 6.641360 7.925726 3.474132 10.553528 7.747653 48 H 6.090954 6.952283 4.187135 11.338846 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897320 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976793 2.526439 1.506924 2.481680 17 C 7.238811 4.809020 4.825396 3.916775 4.665152 18 C 6.685567 4.390992 4.275305 3.672912 4.351011 19 C 10.357003 8.948251 8.923167 8.919985 9.277801 20 C 7.390455 5.362312 5.285302 4.937234 5.489323 21 C 8.367575 6.395665 6.522420 6.143097 6.775307 22 C 9.239818 7.469646 7.586622 7.340315 7.892785 23 C 9.240825 7.658396 7.620766 7.538754 7.942769 24 C 8.365764 6.821856 6.596697 6.599956 6.885948 25 C 7.398141 5.630751 5.345495 5.240335 5.575131 26 C 3.312818 2.515548 1.525465 2.537308 2.998127 27 C 3.737112 3.583751 2.536301 3.621044 3.662780 28 C 4.395150 4.718870 3.806042 4.763718 4.652214 29 C 4.696281 5.076328 4.348339 5.118547 5.092276 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670225 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222016 6.637349 7.638462 33 H 1.080377 2.860912 3.596836 4.875082 5.921840 34 H 4.398277 2.663172 1.930603 2.483081 3.078370 35 H 4.910996 2.738475 2.163866 1.091745 2.153379 36 H 8.161810 5.770153 5.884919 4.952567 5.661689 37 H 8.608431 6.547830 6.811022 6.305416 7.047641 38 H 10.071893 8.327698 8.545695 8.269215 8.869933 39 H 8.615423 7.278370 6.938652 7.076337 7.229019 40 H 6.857505 5.149437 4.634144 4.619147 4.804598 41 H 4.031744 3.830086 2.733258 3.865109 3.816632 42 H 5.526342 6.123266 5.431144 6.168452 6.055149 43 H 5.001500 5.062517 4.689727 5.088633 5.345508 44 H 2.721184 1.089682 2.184855 2.813649 4.225614 45 H 3.297900 1.089290 2.176762 2.737405 4.183100 46 H 6.078116 4.222279 2.783731 2.169244 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883798 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289557 6.767928 27 C 4.877448 7.243602 6.562390 10.531965 7.378780 28 C 6.126999 8.530917 7.911047 11.867725 8.756121 29 C 6.576007 8.989271 8.554289 12.911491 9.549886 30 C 5.870042 8.218757 7.962997 12.723880 9.093441 31 C 4.531299 6.861282 6.611913 11.480061 7.764793 32 H 6.783693 7.981218 7.079283 8.876225 7.159740 33 H 5.740072 7.647945 7.230399 11.273091 8.084908 34 H 2.442188 4.191639 3.177040 7.095482 3.782114 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489560 1.079285 2.205083 6.597056 2.932725 37 H 4.820336 2.742078 2.723901 4.581660 2.158266 38 H 6.858928 5.066282 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784256 4.022105 2.686750 4.590302 2.148010 41 H 4.899968 7.146118 6.291422 9.776876 6.921490 42 H 7.639191 10.054556 9.629838 13.929523 10.619714 43 H 6.510719 8.774866 8.659407 13.612243 9.864808 44 H 3.388144 5.161107 5.010932 9.859684 6.123446 45 H 2.569078 3.955571 3.546957 8.106615 4.479224 46 H 2.769365 4.791858 4.198417 8.597304 5.102278 47 H 2.685191 4.464864 4.392064 9.447363 5.587819 48 H 3.436920 5.698829 5.407263 10.257761 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026778 7.926126 6.719317 27 C 8.703317 9.610425 9.367390 8.153330 7.070783 28 C 10.083424 10.991877 10.726393 9.491411 8.431882 29 C 10.839672 11.847079 11.707861 10.528280 9.388227 30 C 10.316894 11.423178 11.445986 10.361339 9.133644 31 C 8.963298 10.092325 10.174553 9.141122 7.882813 32 H 7.927653 8.366029 8.089283 7.331461 6.835850 33 H 9.088179 10.046040 10.105982 9.215058 8.166686 34 H 5.106404 5.996901 5.840255 4.727602 3.540169 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929197 4.246260 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264944 9.057808 8.683158 7.416197 6.434545 42 H 11.916407 12.913087 12.745507 11.545509 10.426895 43 H 11.040932 12.199300 12.305705 11.267757 10.007577 44 H 7.077503 8.229760 8.540691 7.772447 6.543853 45 H 5.410125 6.503501 6.798503 6.086590 4.905031 46 H 6.455402 7.444998 7.325263 6.172139 4.940553 47 H 6.782291 7.941018 8.096706 7.135045 5.821102 48 H 7.837361 8.942385 8.944917 7.837930 6.554815 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628202 5.615844 6.433779 7.194032 7.204639 33 H 3.163558 3.684448 4.089095 4.080275 3.605658 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093916 36 H 7.308985 8.319232 9.601308 10.029615 9.215257 37 H 8.331957 9.143312 10.509150 11.151456 10.504531 38 H 10.046885 10.631481 12.014671 12.839832 12.369450 39 H 8.150194 8.193481 9.479087 10.608556 10.582974 40 H 5.905612 6.140462 7.479540 8.485605 8.323464 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987084 4.919327 4.974345 4.039220 45 H 3.460954 4.488626 5.708052 6.128960 5.423100 46 H 3.319658 3.649158 4.728184 5.434027 5.217846 47 H 4.008035 4.724404 5.634197 5.957532 5.405628 48 H 2.672064 3.194742 3.927616 4.237058 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469362 0.000000 33 H 3.109174 4.161250 0.000000 34 H 4.434734 5.019565 4.977568 0.000000 35 H 2.827616 7.126665 4.781732 3.484904 0.000000 36 H 7.860472 8.791783 8.575375 5.232221 5.211303 37 H 9.129071 8.388763 9.262189 5.634231 6.806500 38 H 11.023194 9.118646 10.880952 7.019125 8.931715 39 H 9.438512 7.378153 9.491147 5.013376 8.081847 40 H 7.131160 6.475501 7.588359 2.757650 5.632770 41 H 3.363394 5.280728 4.246626 3.182433 4.521079 42 H 3.383813 7.972773 4.844635 6.933304 6.052140 43 H 2.132467 7.990597 4.104384 6.554245 4.562397 44 H 2.799277 5.158582 2.679487 3.644378 2.562175 45 H 4.098630 4.601345 3.784796 2.558905 3.028501 46 H 4.242480 7.413632 6.256967 2.654890 3.060090 47 H 4.429261 8.595241 6.840405 3.883503 2.514430 48 H 3.070034 7.888283 5.749633 3.755761 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708638 2.456095 0.000000 39 H 6.282627 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222067 8.816218 10.101219 7.353709 5.458263 42 H 11.090894 12.233719 13.911022 11.584801 9.504028 43 H 9.722472 11.144730 13.113688 11.542248 9.239805 44 H 6.056773 7.088062 9.033726 8.287243 6.107865 45 H 4.864044 5.513210 7.319433 6.656484 4.598539 46 H 5.799454 6.885690 8.469031 6.399349 4.061700 47 H 5.351867 6.962875 8.869223 7.554691 5.163819 48 H 6.692005 8.110932 9.929667 8.105583 5.719768 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973423 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770219 0.000000 46 H 3.490843 6.387824 6.051262 4.763356 4.411027 47 H 4.893585 6.870732 5.983910 4.909989 4.828805 48 H 3.557780 5.132192 4.545766 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599186366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2812 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2930 903. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000038 0.000000675 0.000000206 2 9 0.000000347 0.000001057 0.000000628 3 9 -0.000000278 0.000000437 -0.000000061 4 8 -0.000000144 -0.000000036 -0.000000065 5 7 0.000000588 -0.000000299 0.000000502 6 7 0.000000607 -0.000000423 0.000000193 7 7 0.000001172 -0.000000446 0.000000540 8 7 -0.000000218 0.000000015 -0.000000105 9 7 -0.000000589 -0.000001978 -0.000001168 10 6 0.000000845 -0.000000699 0.000000314 11 6 0.000000784 -0.000000161 0.000000525 12 6 0.000000494 0.000000200 0.000000352 13 6 0.000000107 0.000000341 0.000000148 14 6 -0.000000144 0.000000601 0.000000135 15 6 -0.000000560 0.000000781 -0.000000098 16 6 -0.000000151 0.000000424 0.000000031 17 6 -0.000000007 0.000000199 -0.000000020 18 6 -0.000000204 -0.000000122 -0.000000040 19 6 -0.000000080 -0.000001902 -0.000000601 20 6 -0.000000223 -0.000000501 -0.000000379 21 6 -0.000000105 -0.000000653 -0.000000402 22 6 -0.000000341 -0.000000980 -0.000000450 23 6 -0.000000503 -0.000001224 -0.000000804 24 6 -0.000000485 -0.000001123 -0.000000974 25 6 -0.000000479 -0.000000734 -0.000000537 26 6 0.000000003 0.000000568 0.000000196 27 6 -0.000000158 0.000000409 0.000000099 28 6 -0.000000136 0.000000584 0.000000147 29 6 -0.000000006 0.000000967 0.000000318 30 6 0.000000145 0.000001107 0.000000540 31 6 0.000000227 0.000000855 0.000000466 32 1 0.000000898 -0.000001038 0.000000237 33 1 0.000000852 0.000000215 0.000000601 34 1 -0.000000142 -0.000000112 -0.000000164 35 1 -0.000000015 0.000000890 0.000000325 36 1 -0.000000058 0.000000198 0.000000029 37 1 0.000000046 -0.000000493 -0.000000165 38 1 -0.000000061 -0.000001194 -0.000000483 39 1 -0.000000601 -0.000001346 -0.000000885 40 1 -0.000000509 -0.000000628 -0.000000541 41 1 -0.000000252 0.000000130 -0.000000136 42 1 -0.000000009 0.000001096 0.000000387 43 1 0.000000280 0.000001374 0.000000695 44 1 0.000000600 0.000000422 0.000000562 45 1 0.000000467 0.000000048 0.000000309 46 1 -0.000000703 0.000000540 -0.000000277 47 1 -0.000000692 0.000000987 -0.000000109 48 1 -0.000000573 0.000000974 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000068 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -3.77D-11 DEPred=-3.51D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00370 0.00452 0.00763 Eigenvalues --- 0.00922 0.00993 0.01392 0.01448 0.01635 Eigenvalues --- 0.01815 0.01893 0.02038 0.02117 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02219 0.02225 Eigenvalues --- 0.02238 0.02239 0.02249 0.02261 0.02266 Eigenvalues --- 0.02279 0.02299 0.02301 0.02330 0.02453 Eigenvalues --- 0.02509 0.02516 0.02960 0.03231 0.04380 Eigenvalues --- 0.04653 0.04916 0.05150 0.05378 0.05521 Eigenvalues --- 0.05605 0.05985 0.06340 0.06726 0.06984 Eigenvalues --- 0.07465 0.08381 0.08546 0.09541 0.12785 Eigenvalues --- 0.14881 0.15722 0.15753 0.15972 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16030 0.16065 0.16212 0.17097 0.17265 Eigenvalues --- 0.18775 0.19379 0.20922 0.22037 0.22208 Eigenvalues --- 0.22633 0.22996 0.23229 0.23326 0.23694 Eigenvalues --- 0.24142 0.24258 0.24575 0.24840 0.24985 Eigenvalues --- 0.24999 0.25174 0.25742 0.25868 0.26372 Eigenvalues --- 0.27583 0.29036 0.29575 0.30207 0.30436 Eigenvalues --- 0.31803 0.33025 0.33978 0.34534 0.34651 Eigenvalues --- 0.34709 0.34864 0.34941 0.35064 0.35481 Eigenvalues --- 0.35532 0.35567 0.35591 0.35602 0.35683 Eigenvalues --- 0.35795 0.35933 0.36058 0.36266 0.36395 Eigenvalues --- 0.38626 0.40483 0.40766 0.42333 0.42755 Eigenvalues --- 0.43242 0.43641 0.45835 0.46098 0.46732 Eigenvalues --- 0.46816 0.47030 0.47264 0.47487 0.47798 Eigenvalues --- 0.48239 0.48627 0.49585 0.51596 0.51999 Eigenvalues --- 0.52636 0.53183 0.54045 0.55833 0.60025 Eigenvalues --- 0.64633 0.66857 1.31140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.04019697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31652916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92454 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00001 0.00001 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26883 -0.00000 0.00000 0.00001 0.00001 1.26884 D6 -0.83883 0.00000 0.00000 0.00001 0.00001 -0.83882 D7 -2.93753 -0.00000 0.00000 0.00001 0.00001 -2.93752 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11799 D10 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D11 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D12 -3.11586 -0.00000 0.00000 -0.00000 -0.00000 -3.11587 D13 0.03466 -0.00000 0.00000 -0.00001 -0.00001 0.03465 D14 -1.56074 -0.00000 0.00000 -0.00002 -0.00002 -1.56076 D15 2.58006 -0.00000 0.00000 -0.00002 -0.00002 2.58004 D16 0.54031 -0.00000 0.00000 -0.00002 -0.00002 0.54029 D17 1.55075 -0.00000 0.00000 -0.00002 -0.00002 1.55073 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63138 -0.00000 0.00000 -0.00002 -0.00002 -2.63140 D20 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D23 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D24 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D25 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D26 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D27 -3.12024 -0.00000 0.00000 -0.00001 -0.00001 -3.12025 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D30 0.92556 -0.00000 0.00000 -0.00001 -0.00001 0.92555 D31 3.04082 -0.00000 0.00000 -0.00001 -0.00001 3.04081 D32 -1.12381 -0.00000 0.00000 -0.00001 -0.00001 -1.12383 D33 3.05157 -0.00000 0.00000 -0.00001 -0.00001 3.05156 D34 -1.11635 0.00000 0.00000 -0.00001 -0.00001 -1.11636 D35 1.00220 -0.00000 0.00000 -0.00001 -0.00001 1.00219 D36 -1.14128 -0.00000 0.00000 -0.00001 -0.00001 -1.14129 D37 0.97398 -0.00000 0.00000 -0.00001 -0.00001 0.97397 D38 3.09253 -0.00000 0.00000 -0.00001 -0.00001 3.09252 D39 -1.05446 -0.00000 0.00000 -0.00000 -0.00000 -1.05446 D40 1.07541 -0.00000 0.00000 -0.00000 -0.00000 1.07541 D41 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D42 3.11901 -0.00000 0.00000 -0.00000 -0.00000 3.11901 D43 -1.03430 -0.00000 0.00000 -0.00000 -0.00000 -1.03430 D44 1.03111 -0.00000 0.00000 -0.00000 -0.00000 1.03111 D45 1.00886 0.00000 0.00000 0.00000 0.00000 1.00886 D46 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D47 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0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000035 0.000004 NO Predicted change in Energy=-3.150742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977872 7.926476 6.673230 2 9 0 -1.990529 10.818652 2.821732 3 9 0 2.366518 9.377862 -0.055821 4 8 0 1.084622 8.418818 4.468707 5 7 0 1.125993 11.196790 5.089693 6 7 0 2.141784 10.917964 5.937990 7 7 0 2.704274 12.620387 4.567945 8 7 0 -0.492097 7.381572 6.489915 9 7 0 3.768868 4.254705 11.990709 10 6 0 3.060056 11.794889 5.586372 11 6 0 1.482624 12.211046 4.283769 12 6 0 -0.101979 10.427941 5.115406 13 6 0 -0.055174 9.191401 4.179111 14 6 0 -1.350963 8.338836 4.373503 15 6 0 -1.368133 7.117324 3.443828 16 6 0 -1.477972 7.879396 5.803049 17 6 0 -2.193696 7.229027 8.034002 18 6 0 -0.874361 7.013059 7.765470 19 6 0 2.985226 4.722686 11.279080 20 6 0 0.121164 6.430272 8.682387 21 6 0 -0.114431 6.371746 10.060253 22 6 0 0.818163 5.810396 10.914301 23 6 0 2.013886 5.302202 10.397573 24 6 0 2.264514 5.362395 9.024152 25 6 0 1.322693 5.922921 8.178241 26 6 0 0.069151 9.649635 2.729418 27 6 0 1.178343 9.295805 1.965435 28 6 0 1.282422 9.735496 0.657639 29 6 0 0.319162 10.525735 0.057524 30 6 0 -0.792659 10.886003 0.808248 31 6 0 -0.894035 10.445737 2.114477 32 1 0 4.017833 11.846115 6.085064 33 1 0 0.829241 12.615786 3.524499 34 1 0 0.914570 7.975143 5.322589 35 1 0 -2.207737 8.973983 4.140194 36 1 0 -2.743943 7.003333 8.934640 37 1 0 -1.027551 6.782571 10.475275 38 1 0 0.628804 5.771112 11.980548 39 1 0 3.191894 4.968298 8.625149 40 1 0 1.511593 5.964298 7.112825 41 1 0 1.953750 8.678784 2.398059 42 1 0 0.439331 10.848489 -0.969370 43 1 0 -1.581474 11.502730 0.394706 44 1 0 -0.929574 11.081295 4.840414 45 1 0 -0.240779 10.104628 6.146306 46 1 0 -0.485570 6.499242 3.616796 47 1 0 -2.258727 6.512924 3.627404 48 1 0 -1.376584 7.427106 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916662 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648245 4.234180 4.799414 0.000000 5 N 5.481264 3.872898 5.596760 2.846834 0.000000 6 N 5.974987 5.176575 6.192592 3.085792 1.352473 7 N 7.664973 5.323221 5.657496 4.504031 2.188566 8 N 2.551392 5.245415 7.416436 2.765359 4.374326 9 N 9.342163 12.661998 13.165569 9.006972 10.139101 10 C 7.252755 5.839921 6.177164 4.068091 2.084470 11 C 6.630467 4.017350 5.257399 3.817538 1.343657 12 C 4.117633 2.996700 5.825610 2.421325 1.449036 13 C 4.045100 2.869847 4.882009 1.407084 2.499180 14 C 2.847037 2.994415 5.875216 2.438758 3.849174 15 C 3.697975 3.804498 5.595105 2.959776 5.056835 16 C 1.734685 4.217842 7.166022 2.939105 4.277221 17 C 1.718450 6.332017 9.531962 4.987415 5.952515 18 C 2.540095 6.337895 8.790232 4.084412 5.353952 19 C 8.187593 11.551869 12.269208 7.978401 9.147639 20 C 3.984892 7.620000 9.491375 4.757906 6.052837 21 C 4.699830 8.700051 10.840978 6.074012 7.037483 22 C 6.072426 9.922753 11.639063 6.958487 7.939399 23 C 6.758343 10.191168 11.225364 6.762269 7.981736 24 C 6.291579 9.292262 9.928761 5.611234 7.128560 25 C 4.977364 7.977331 8.990327 4.477368 6.114860 26 C 5.273261 2.370106 3.620679 2.360342 3.013553 27 C 6.427482 3.618570 2.346055 2.654102 3.657522 28 C 7.590125 4.070471 1.346177 4.036955 4.669363 29 C 7.835442 3.614045 2.349921 4.948087 5.140430 30 C 6.923292 2.343832 3.605760 4.796889 4.701976 31 C 5.609927 1.357046 4.059773 3.683189 3.673758 32 H 8.040485 6.914146 6.821260 4.791941 3.126520 33 H 6.811626 3.416822 5.066169 4.309441 2.133411 34 H 4.120402 4.772779 5.744830 0.977179 3.236966 35 H 2.847218 2.277789 6.220408 3.354961 4.117788 36 H 2.453750 7.245131 10.610542 6.050295 6.880778 37 H 4.423553 8.705975 11.364825 6.573998 7.288867 38 H 6.769146 10.780653 12.684734 7.977837 8.784593 39 H 7.115252 9.734669 9.771629 5.798508 7.453959 40 H 4.919216 7.364991 7.985788 3.632952 5.623231 41 H 6.569928 4.507313 2.584689 2.260652 3.777623 42 H 8.867061 4.503062 2.590630 5.991025 6.107787 43 H 7.359306 2.554554 4.506071 5.763337 5.428339 44 H 4.184212 2.295578 6.143210 3.359157 2.073845 45 H 3.537467 3.824166 6.767021 2.722679 2.043848 46 H 4.194086 4.642664 5.468910 2.622218 5.180108 47 H 3.434000 4.388659 6.570153 3.939316 5.960975 48 H 4.592943 3.472673 4.882129 3.366127 5.265089 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430858 0.000000 9 N 9.147778 11.234564 7.628359 0.000000 10 C 1.317518 1.358390 5.736859 9.918282 0.000000 11 C 2.200681 1.319373 5.664841 11.310491 2.087643 12 C 2.439517 3.602998 3.364793 10.018089 3.476899 13 C 3.301711 4.418561 2.967525 10.000767 4.296881 14 C 4.615063 5.900376 2.476531 10.045628 5.733449 15 C 5.743277 6.937712 3.180552 10.374611 6.788149 16 C 4.727975 6.441557 1.300601 8.885654 5.997644 17 C 6.066129 8.066624 2.302805 7.749471 7.378340 18 C 5.261663 7.380577 1.381653 6.857167 6.564602 19 C 8.223145 10.367833 6.488263 1.157375 9.079019 20 C 5.635070 7.868838 2.467386 5.383663 6.855765 21 C 6.538475 8.783852 3.729569 4.825821 7.713848 22 C 7.252785 9.497874 4.874481 3.505067 8.320279 23 C 7.172240 9.381739 5.086602 2.591389 8.148442 24 C 6.356399 8.528166 4.254214 3.505784 7.336770 25 C 5.535349 7.732985 2.876034 4.827176 6.649527 26 C 4.024848 4.376006 4.427239 11.338637 4.659379 27 C 4.397819 4.489361 5.188987 11.516494 4.785128 28 C 5.478945 5.063077 6.534931 12.831990 5.629697 29 C 6.168928 5.515454 7.205523 13.914999 6.300112 30 C 5.909841 5.419589 6.682269 13.777847 6.204833 31 C 4.904941 4.867898 5.356783 12.554342 5.432228 32 H 2.098250 2.150950 6.358893 9.621234 1.081043 33 H 3.229598 2.145821 6.159271 12.256663 3.146701 34 H 3.247302 5.034959 1.921898 8.151841 4.388980 35 H 5.092099 6.132462 3.316683 10.937184 6.148055 36 H 6.940791 8.961160 3.345228 7.701379 8.237494 37 H 6.908917 9.105118 4.065539 5.629590 8.107603 38 H 8.080329 10.303729 5.830699 3.487061 9.114952 39 H 6.612267 8.674857 4.894375 3.488425 7.473545 40 H 5.129931 7.225124 2.532086 5.640191 6.222828 41 H 4.192898 4.561571 4.940467 10.718492 4.593405 42 H 7.114407 6.239507 8.278165 14.917354 7.123315 43 H 6.703178 6.085451 7.437893 14.684254 6.970118 44 H 3.265669 3.955742 4.074334 10.945521 4.121021 45 H 2.526167 4.182536 2.756131 9.189990 3.750470 46 H 5.640571 6.967654 3.005555 9.657153 6.670425 47 H 6.641362 7.925724 3.474119 10.553499 7.747655 48 H 6.090966 6.952286 4.187126 11.338824 6.995000 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390284 1.551731 0.000000 14 C 4.799091 2.544551 1.563242 0.000000 15 C 5.897315 3.918865 2.562480 1.535149 0.000000 16 C 5.462283 2.976792 2.526438 1.506924 2.481681 17 C 7.238791 4.809005 4.825389 3.916776 4.665161 18 C 6.685558 4.390994 4.275303 3.672911 4.351008 19 C 10.357014 8.948277 8.923173 8.919982 9.277780 20 C 7.390451 5.362323 5.285303 4.937232 5.489312 21 C 8.367542 6.395653 6.522407 6.143092 6.775303 22 C 9.239793 7.469643 7.586613 7.340310 7.892776 23 C 9.240831 7.658418 7.620771 7.538752 7.942751 24 C 8.365800 6.821902 6.596716 6.599956 6.885921 25 C 7.398176 5.630795 5.345514 5.240336 5.575107 26 C 3.312815 2.515548 1.525465 2.537308 2.998127 27 C 3.737096 3.583751 2.536301 3.621045 3.662782 28 C 4.395139 4.718870 3.806043 4.763719 4.652217 29 C 4.696282 5.076327 4.348339 5.118547 5.092277 30 C 4.360263 4.386167 3.844252 4.417104 4.634695 31 C 3.670238 3.103746 2.557295 3.122661 3.615284 32 H 3.131314 4.463666 5.222025 6.637350 7.638470 33 H 1.080377 2.860913 3.596820 4.875080 5.921828 34 H 4.398261 2.663177 1.930603 2.483078 3.078365 35 H 4.911003 2.738475 2.163866 1.091745 2.153380 36 H 8.161785 5.770135 5.884911 4.952568 5.661701 37 H 8.608372 6.547794 6.810996 6.305409 7.047645 38 H 10.071850 8.327681 8.545679 8.269209 8.869929 39 H 8.615485 7.278433 6.938681 7.076339 7.228986 40 H 6.857569 5.149506 4.634181 4.619150 4.804564 41 H 4.031717 3.830085 2.733258 3.865110 3.816635 42 H 5.526345 6.123265 5.431144 6.168452 6.055150 43 H 5.001521 5.062517 4.689728 5.088632 5.345507 44 H 2.721192 1.089682 2.184856 2.813656 4.225619 45 H 3.297902 1.089290 2.176761 2.737400 4.183097 46 H 6.078103 4.222280 2.783731 2.169243 1.091266 47 H 6.848146 4.710951 3.512018 2.171325 1.091859 48 H 5.883796 4.244583 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027204 2.500960 3.716560 1.399087 22 C 5.973097 4.402264 3.771760 2.452007 2.418986 23 C 6.320177 5.196428 4.265790 1.434014 2.792275 24 C 5.542291 4.933594 3.763178 2.452215 2.418907 25 C 4.160896 3.753893 2.487132 3.717497 1.398299 26 C 3.869696 6.254473 5.762253 10.289560 6.767928 27 C 4.877449 7.243599 6.562387 10.531963 7.378777 28 C 6.127000 8.530916 7.911045 11.867722 8.756118 29 C 6.576007 8.989268 8.554287 12.911491 9.549884 30 C 5.870041 8.218753 7.962996 12.723884 9.093441 31 C 4.531297 6.861277 6.611912 11.480067 7.764794 32 H 6.783677 7.981163 7.079248 8.876223 7.159712 33 H 5.740071 7.647937 7.230397 11.273102 8.084910 34 H 2.442185 4.191631 3.177035 7.095484 3.782112 35 H 2.120322 4.266944 4.331944 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820332 2.742085 2.723901 4.581660 2.158265 38 H 6.858925 5.066285 4.644225 2.672822 3.401478 39 H 6.184366 5.870684 4.631902 2.673273 3.401474 40 H 3.784259 4.022098 2.686749 4.590302 2.148010 41 H 4.899969 7.146115 6.291419 9.776870 6.921485 42 H 7.639190 10.054554 9.629836 13.929522 10.619712 43 H 6.510717 8.774862 8.659406 13.612250 9.864809 44 H 3.388152 5.161103 5.010943 9.859716 6.123466 45 H 2.569072 3.955548 3.546959 8.106651 4.479241 46 H 2.769366 4.791867 4.198412 8.597277 5.102264 47 H 2.685192 4.464879 4.392060 9.447336 5.587805 48 H 3.436920 5.698838 5.407260 10.257741 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384478 0.000000 26 C 8.032396 9.071553 9.026780 7.926141 6.719333 27 C 8.703302 9.610411 9.367387 8.153341 7.070795 28 C 10.083410 10.991863 10.726390 9.491420 8.431892 29 C 10.839659 11.847068 11.707860 10.528290 9.388238 30 C 10.316884 11.423171 11.445989 10.361352 9.133657 31 C 8.963288 10.092319 10.174558 9.141138 7.882828 32 H 7.927575 8.365962 8.089273 7.331507 6.835890 33 H 9.088158 10.046025 10.105990 9.215089 8.166716 34 H 5.106387 5.996888 5.840255 4.727618 3.540188 35 H 6.797107 8.065536 8.393978 7.543053 6.170798 36 H 2.929204 4.246264 5.260319 5.271179 4.275156 37 H 1.083886 2.131790 3.383470 3.867862 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390767 3.867266 3.388249 2.140641 1.082823 41 H 8.264926 9.057791 8.683153 7.416206 6.434557 42 H 11.916394 12.913075 12.745505 11.545518 10.426904 43 H 11.040923 12.199294 12.305710 11.267771 10.007590 44 H 7.077502 8.229767 8.540720 7.772496 6.543900 45 H 5.410115 6.503503 6.798535 6.086646 4.905087 46 H 6.455396 7.444985 7.325238 6.172105 4.940521 47 H 6.782292 7.941012 8.096682 7.135006 5.821065 48 H 7.837357 8.942376 8.944899 7.837906 6.554793 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628230 5.615881 6.433827 7.194082 7.204681 33 H 3.163534 3.684403 4.089050 4.080247 3.605652 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037163 4.988918 5.045924 4.093914 36 H 7.308980 8.319229 9.601306 10.029612 9.215252 37 H 8.331933 9.143287 10.509126 11.151433 10.504511 38 H 10.046868 10.631460 12.014651 12.839814 12.369436 39 H 8.150219 8.193503 9.479107 10.608576 10.582997 40 H 5.905642 6.140491 7.479565 8.485628 8.323488 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987078 4.919320 4.974337 4.039213 45 H 3.460954 4.488628 5.708053 6.128959 5.423097 46 H 3.319658 3.649160 4.728186 5.434028 5.217846 47 H 4.008035 4.724407 5.634200 5.957533 5.405628 48 H 2.672065 3.194744 3.927619 4.237059 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469394 0.000000 33 H 3.109173 4.161250 0.000000 34 H 4.434734 5.019565 4.977547 0.000000 35 H 2.827614 7.126667 4.781741 3.484902 0.000000 36 H 7.860466 8.791714 8.575366 5.232212 5.211304 37 H 9.129050 8.388643 9.262147 5.634203 6.806496 38 H 11.023181 9.118548 10.880924 7.019105 8.931713 39 H 9.438537 7.378250 9.491197 5.013404 8.081853 40 H 7.131187 6.475593 7.588411 2.757695 5.632776 41 H 3.363394 5.280760 4.246572 3.182433 4.521079 42 H 3.383812 7.972826 4.844608 6.933304 6.052139 43 H 2.132468 7.990639 4.104393 6.554245 4.562395 44 H 2.799273 5.158579 2.679500 3.644385 2.562182 45 H 4.098627 4.601338 3.784803 2.558915 3.028493 46 H 4.242479 7.413638 6.256945 2.654883 3.060090 47 H 4.429261 8.595244 6.840399 3.883497 2.514431 48 H 3.070033 7.888301 5.749620 3.755757 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316958 0.000000 38 H 4.708647 2.456096 0.000000 39 H 6.282620 4.951593 4.297981 0.000000 40 H 4.744280 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816190 10.101195 7.353730 5.458293 42 H 11.090891 12.233697 13.911004 11.584819 9.504049 43 H 9.722467 11.144712 13.113676 11.542271 9.239827 44 H 6.056765 7.088039 9.033721 8.287307 6.107931 45 H 4.864017 5.513170 7.319421 6.656560 4.598619 46 H 5.799467 6.885692 8.469023 6.399306 4.061656 47 H 5.351886 6.962891 8.869224 7.554640 5.163765 48 H 6.692016 8.110934 9.929661 8.105552 5.719738 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477803 5.973415 4.512969 0.000000 45 H 4.571471 7.186705 6.069024 1.770218 0.000000 46 H 3.490846 6.387825 6.051261 4.763359 4.411026 47 H 4.893588 6.870733 5.983909 4.909996 4.828801 48 H 3.557783 5.132194 4.545765 4.418213 4.744735 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598257733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000001 0.000014 -0.000017 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3445 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2934 915. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000326 0.000000688 0.000000287 2 9 0.000000432 0.000001056 0.000000543 3 9 -0.000000095 0.000000359 -0.000000189 4 8 -0.000000041 -0.000000105 -0.000000073 5 7 0.000000682 0.000000426 0.000000062 6 7 0.000000760 -0.000000485 0.000000729 7 7 0.000000648 0.000000021 0.000000759 8 7 -0.000000485 0.000000237 -0.000000279 9 7 -0.000000535 -0.000001970 -0.000001132 10 6 0.000000986 -0.000001380 -0.000000112 11 6 0.000000815 -0.000000490 0.000000493 12 6 0.000000499 -0.000000249 0.000000284 13 6 -0.000000260 0.000000626 -0.000000000 14 6 -0.000000194 0.000000542 0.000000144 15 6 -0.000000493 0.000000965 0.000000037 16 6 0.000000600 0.000000241 0.000000196 17 6 -0.000000216 0.000000156 -0.000000126 18 6 -0.000000032 -0.000000048 -0.000000161 19 6 -0.000000417 -0.000001735 -0.000000884 20 6 -0.000000237 -0.000000536 -0.000000254 21 6 -0.000000117 -0.000000656 -0.000000487 22 6 0.000000035 -0.000001239 -0.000000624 23 6 -0.000000437 -0.000001249 -0.000000694 24 6 -0.000000479 -0.000001075 -0.000000546 25 6 -0.000000477 -0.000000741 -0.000000547 26 6 -0.000000001 0.000000518 0.000000358 27 6 0.000000073 0.000000350 -0.000000122 28 6 -0.000000542 0.000000691 0.000000514 29 6 0.000000112 0.000000928 0.000000222 30 6 0.000000301 0.000001087 0.000000440 31 6 0.000000023 0.000000994 0.000000636 32 1 0.000000962 -0.000001041 0.000000206 33 1 0.000000906 0.000000244 0.000000752 34 1 -0.000000121 -0.000000248 -0.000000110 35 1 -0.000000063 0.000000911 0.000000311 36 1 -0.000000048 0.000000175 0.000000046 37 1 -0.000000021 -0.000000558 -0.000000173 38 1 -0.000000110 -0.000001248 -0.000000507 39 1 -0.000000625 -0.000001236 -0.000000872 40 1 -0.000000497 -0.000000509 -0.000000588 41 1 -0.000000255 0.000000100 -0.000000177 42 1 -0.000000043 0.000001092 0.000000438 43 1 0.000000279 0.000001386 0.000000716 44 1 0.000000556 0.000000480 0.000000474 45 1 0.000000495 0.000000101 0.000000441 46 1 -0.000000701 0.000000505 -0.000000286 47 1 -0.000000728 0.000000950 -0.000000103 48 1 -0.000000570 0.000000969 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000616 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 0.000000110 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= 3.09D-11 DEPred=-3.15D-11 R=-9.81D-01 Trust test=-9.81D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00249 0.00311 0.00385 0.00801 Eigenvalues --- 0.00923 0.01021 0.01402 0.01460 0.01645 Eigenvalues --- 0.01816 0.01891 0.02032 0.02118 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02227 Eigenvalues --- 0.02237 0.02241 0.02256 0.02260 0.02266 Eigenvalues --- 0.02278 0.02298 0.02300 0.02334 0.02439 Eigenvalues --- 0.02517 0.02522 0.02962 0.03234 0.04381 Eigenvalues --- 0.04672 0.04953 0.05173 0.05415 0.05522 Eigenvalues --- 0.05607 0.05976 0.06720 0.06737 0.07082 Eigenvalues --- 0.07445 0.08423 0.08540 0.09544 0.12755 Eigenvalues --- 0.15238 0.15729 0.15778 0.15982 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16027 0.16070 0.16229 0.17196 0.17399 Eigenvalues --- 0.18752 0.19425 0.20756 0.22038 0.22204 Eigenvalues --- 0.22511 0.22990 0.23299 0.23352 0.23686 Eigenvalues --- 0.24161 0.24373 0.24534 0.24874 0.24994 Eigenvalues --- 0.24997 0.25180 0.25744 0.25869 0.26423 Eigenvalues --- 0.27761 0.29153 0.29577 0.30199 0.30351 Eigenvalues --- 0.31957 0.33026 0.34027 0.34541 0.34660 Eigenvalues --- 0.34710 0.34866 0.34952 0.35070 0.35486 Eigenvalues --- 0.35533 0.35568 0.35593 0.35607 0.35688 Eigenvalues --- 0.35794 0.35927 0.36059 0.36278 0.36405 Eigenvalues --- 0.38671 0.40498 0.40613 0.42345 0.42764 Eigenvalues --- 0.43309 0.43765 0.45922 0.46105 0.46745 Eigenvalues --- 0.46897 0.47021 0.47270 0.47493 0.47753 Eigenvalues --- 0.48280 0.48624 0.49667 0.51656 0.52011 Eigenvalues --- 0.52647 0.53101 0.54036 0.55878 0.60051 Eigenvalues --- 0.64973 0.66973 1.31181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.59579554D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42203 0.57797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 0.00000 -0.00000 0.00000 -0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 -0.00000 0.00000 0.00000 0.00000 1.96768 A16 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92454 -0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 -0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.748317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977878 7.926461 6.673224 2 9 0 -1.990520 10.818664 2.821742 3 9 0 2.366512 9.377854 -0.055825 4 8 0 1.084620 8.418807 4.468702 5 7 0 1.126001 11.196785 5.089689 6 7 0 2.141808 10.917947 5.937965 7 7 0 2.704274 12.620388 4.567932 8 7 0 -0.492099 7.381574 6.489918 9 7 0 3.768871 4.254727 11.990720 10 6 0 3.060074 11.794874 5.586341 11 6 0 1.482619 12.211050 4.283772 12 6 0 -0.101970 10.427934 5.115410 13 6 0 -0.055172 9.191398 4.179112 14 6 0 -1.350966 8.338838 4.373505 15 6 0 -1.368143 7.117329 3.443827 16 6 0 -1.477973 7.879394 5.803050 17 6 0 -2.193703 7.229011 8.033997 18 6 0 -0.874365 7.013053 7.765469 19 6 0 2.985227 4.722702 11.279090 20 6 0 0.121161 6.430271 8.682389 21 6 0 -0.114448 6.371722 10.060251 22 6 0 0.818148 5.810377 10.914302 23 6 0 2.013885 5.302212 10.397580 24 6 0 2.264527 5.362429 9.024162 25 6 0 1.322704 5.922949 8.178249 26 6 0 0.069152 9.649634 2.729420 27 6 0 1.178340 9.295800 1.965434 28 6 0 1.282419 9.735494 0.657639 29 6 0 0.319163 10.525739 0.057527 30 6 0 -0.792654 10.886013 0.808255 31 6 0 -0.894030 10.445744 2.114484 32 1 0 4.017861 11.846093 6.085015 33 1 0 0.829223 12.615801 3.524519 34 1 0 0.914569 7.975134 5.322585 35 1 0 -2.207737 8.973990 4.140199 36 1 0 -2.743952 7.003310 8.934631 37 1 0 -1.027580 6.782523 10.475270 38 1 0 0.628778 5.771074 11.980546 39 1 0 3.191918 4.968355 8.625164 40 1 0 1.511615 5.964344 7.112836 41 1 0 1.953744 8.678772 2.398054 42 1 0 0.439332 10.848496 -0.969365 43 1 0 -1.581466 11.502745 0.394717 44 1 0 -0.929566 11.081290 4.840426 45 1 0 -0.240762 10.104619 6.146311 46 1 0 -0.485583 6.499241 3.616792 47 1 0 -2.258740 6.512933 3.627402 48 1 0 -1.376594 7.427113 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916669 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648249 4.234180 4.799413 0.000000 5 N 5.481280 3.872888 5.596757 2.846840 0.000000 6 N 5.975013 5.176566 6.192567 3.085787 1.352474 7 N 7.664989 5.323202 5.657494 4.504044 2.188566 8 N 2.551392 5.245414 7.416437 2.765358 4.374325 9 N 9.342163 12.661991 13.165573 9.006971 10.139091 10 C 7.252780 5.839906 6.177139 4.068091 2.084469 11 C 6.630477 4.017333 5.257410 3.817553 1.343656 12 C 4.117645 2.996700 5.825611 2.421326 1.449036 13 C 4.045105 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994417 5.875215 2.438757 3.849174 15 C 3.697966 3.804501 5.595104 2.959774 5.056835 16 C 1.734686 4.217844 7.166021 2.939104 4.277225 17 C 1.718449 6.332021 9.531962 4.987418 5.952530 18 C 2.540095 6.337895 8.790234 4.084414 5.353959 19 C 8.187594 11.551863 12.269211 7.978400 9.147631 20 C 3.984893 7.619999 9.491377 4.757908 6.052839 21 C 4.699829 8.700055 10.840986 6.074022 7.037502 22 C 6.072426 9.922755 11.639072 6.958495 7.939413 23 C 6.758343 10.191164 11.225367 6.762269 7.981731 24 C 6.291580 9.292252 9.928757 5.611224 7.128537 25 C 4.977366 7.977321 8.990321 4.477357 6.114838 26 C 5.273264 2.370106 3.620679 2.360342 3.013548 27 C 6.427483 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835444 3.614045 2.349921 4.948086 5.140422 30 C 6.923295 2.343832 3.605760 4.796888 4.701966 31 C 5.609931 1.357046 4.059773 3.683189 3.673749 32 H 8.040515 6.914131 6.821223 4.791937 3.126520 33 H 6.811629 3.416804 5.066204 4.309463 2.133410 34 H 4.120406 4.772780 5.744829 0.977179 3.236971 35 H 2.847218 2.277792 6.220408 3.354961 4.117786 36 H 2.453750 7.245136 10.610542 6.050299 6.880796 37 H 4.423551 8.705985 11.364839 6.574015 7.288903 38 H 6.769145 10.780658 12.684747 7.977849 8.784616 39 H 7.115254 9.734654 9.771619 5.798490 7.453921 40 H 4.919219 7.364976 7.985775 3.632927 5.623190 41 H 6.569929 4.507313 2.584688 2.260651 3.777625 42 H 8.867062 4.503062 2.590631 5.991024 6.107778 43 H 7.359310 2.554553 4.506071 5.763337 5.428329 44 H 4.184218 2.295579 6.143215 3.359158 2.073844 45 H 3.537488 3.824170 6.767020 2.722677 2.043849 46 H 4.194076 4.642666 5.468909 2.622217 5.180110 47 H 3.433985 4.388661 6.570151 3.939314 5.960975 48 H 4.592934 3.472676 4.882127 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430863 0.000000 9 N 9.147770 11.234564 7.628359 0.000000 10 C 1.317518 1.358390 5.736863 9.918281 0.000000 11 C 2.200682 1.319373 5.664841 11.310486 2.087643 12 C 2.439518 3.602997 3.364785 10.018073 3.476899 13 C 3.301705 4.418563 2.967523 10.000763 4.296876 14 C 4.615063 5.900376 2.476532 10.045629 5.733448 15 C 5.743273 6.937713 3.180558 10.374623 6.788145 16 C 4.727983 6.441563 1.300600 8.885654 5.997651 17 C 6.066157 8.066643 2.302805 7.749472 7.378367 18 C 5.261679 7.380589 1.381654 6.857168 6.564619 19 C 8.223140 10.367835 6.488264 1.157375 9.079020 20 C 5.635079 7.868848 2.467386 5.383664 6.855778 21 C 6.538509 8.783882 3.729571 4.825821 7.713887 22 C 7.252812 9.497901 4.874482 3.505067 8.320313 23 C 7.172239 9.381744 5.086602 2.591389 8.148447 24 C 6.356372 8.528149 4.254213 3.505784 7.336748 25 C 5.535324 7.732969 2.876032 4.827176 6.649507 26 C 4.024833 4.376000 4.427238 11.338634 4.659363 27 C 4.397798 4.489360 5.188987 11.516494 4.785108 28 C 5.478922 5.063070 6.534931 12.831991 5.629672 29 C 6.168906 5.515438 7.205523 13.914998 6.300085 30 C 5.909822 5.419569 6.682268 13.777844 6.204808 31 C 4.904925 4.867882 5.356782 12.554338 5.432208 32 H 2.098250 2.150949 6.358900 9.621237 1.081043 33 H 3.229598 2.145821 6.159270 12.256658 3.146701 34 H 3.247300 5.034970 1.921898 8.151840 4.388983 35 H 5.092099 6.132457 3.316682 10.937183 6.148053 36 H 6.940824 8.961182 3.345228 7.701380 8.237527 37 H 6.908972 9.105165 4.065542 5.629590 8.107664 38 H 8.080368 10.303768 5.830701 3.487062 9.115000 39 H 6.612217 8.674821 4.894373 3.488425 7.473499 40 H 5.129878 7.225088 2.532082 5.640190 6.222780 41 H 4.192880 4.561579 4.940468 10.718494 4.593390 42 H 7.114384 6.239490 8.278165 14.917354 7.123286 43 H 6.703160 6.085427 7.437893 14.684249 6.970093 44 H 3.265671 3.955739 4.074321 10.945501 4.121022 45 H 2.526173 4.182536 2.756122 9.189968 3.750473 46 H 5.640566 6.967660 3.005563 9.657169 6.670422 47 H 6.641360 7.925724 3.474126 10.553515 7.747653 48 H 6.090957 6.952283 4.187131 11.338835 6.994990 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390289 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897317 3.918864 2.562479 1.535149 0.000000 16 C 5.462285 2.976792 2.526439 1.506924 2.481681 17 C 7.238801 4.809013 4.825393 3.916775 4.665156 18 C 6.685564 4.390992 4.275304 3.672912 4.351010 19 C 10.357010 8.948262 8.923170 8.919984 9.277791 20 C 7.390454 5.362316 5.285303 4.937233 5.489318 21 C 8.367562 6.395659 6.522414 6.143094 6.775305 22 C 9.239808 7.469644 7.586618 7.340313 7.892780 23 C 9.240830 7.658406 7.620768 7.538753 7.942760 24 C 8.365781 6.821876 6.596705 6.599956 6.885935 25 C 7.398158 5.630770 5.345503 5.240335 5.575120 26 C 3.312816 2.515548 1.525465 2.537308 2.998127 27 C 3.737105 3.583751 2.536301 3.621045 3.662781 28 C 4.395145 4.718870 3.806042 4.763719 4.652216 29 C 4.696279 5.076327 4.348339 5.118547 5.092278 30 C 4.360253 4.386167 3.844252 4.417104 4.634696 31 C 3.670228 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222018 6.637349 7.638464 33 H 1.080377 2.860912 3.596830 4.875081 5.921836 34 H 4.398272 2.663175 1.930603 2.483079 3.078367 35 H 4.910998 2.738475 2.163866 1.091745 2.153379 36 H 8.161798 5.770144 5.884915 4.952567 5.661694 37 H 8.608406 6.547814 6.811011 6.305413 7.047643 38 H 10.071875 8.327690 8.545688 8.269213 8.869931 39 H 8.615452 7.278397 6.938664 7.076338 7.229004 40 H 6.857535 5.149466 4.634160 4.619148 4.804582 41 H 4.031734 3.830085 2.733258 3.865109 3.816633 42 H 5.526341 6.123265 5.431144 6.168453 6.055150 43 H 5.001506 5.062517 4.689727 5.088633 5.345508 44 H 2.721187 1.089682 2.184855 2.813651 4.225615 45 H 3.297900 1.089290 2.176762 2.737403 4.183099 46 H 6.078111 4.222279 2.783732 2.169243 1.091266 47 H 6.848148 4.710951 3.512017 2.171325 1.091859 48 H 5.883797 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027202 2.500960 3.716560 1.399087 22 C 5.973098 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869696 6.254475 5.762254 10.289558 6.767928 27 C 4.877448 7.243600 6.562388 10.531963 7.378779 28 C 6.127000 8.530916 7.911046 11.867723 8.756120 29 C 6.576007 8.989270 8.554288 12.911491 9.549885 30 C 5.870042 8.218755 7.962997 12.723881 9.093441 31 C 4.531298 6.861280 6.611913 11.480063 7.764794 32 H 6.783686 7.981197 7.079270 8.876229 7.159731 33 H 5.740071 7.647940 7.230398 11.273098 8.084910 34 H 2.442186 4.191635 3.177037 7.095483 3.782113 35 H 2.120322 4.266943 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820334 2.742081 2.723901 4.581660 2.158265 38 H 6.858927 5.066284 4.644225 2.672822 3.401478 39 H 6.184364 5.870686 4.631902 2.673273 3.401474 40 H 3.784257 4.022102 2.686750 4.590302 2.148010 41 H 4.899969 7.146117 6.291420 9.776873 6.921488 42 H 7.639191 10.054555 9.629837 13.929522 10.619713 43 H 6.510718 8.774864 8.659406 13.612246 9.864808 44 H 3.388146 5.161103 5.010935 9.859697 6.123454 45 H 2.569075 3.955560 3.546957 8.106630 4.479231 46 H 2.769365 4.791862 4.198414 8.597292 5.102271 47 H 2.685192 4.464871 4.392063 9.447351 5.587813 48 H 3.436920 5.698833 5.407262 10.257752 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032403 9.071558 9.026779 7.926133 6.719324 27 C 8.703310 9.610418 9.367388 8.153334 7.070788 28 C 10.083418 10.991870 10.726391 9.491414 8.431886 29 C 10.839666 11.847074 11.707861 10.528284 9.388232 30 C 10.316890 11.423175 11.445987 10.361344 9.133649 31 C 8.963293 10.092322 10.174555 9.141129 7.882819 32 H 7.927624 8.366005 8.089284 7.331485 6.835871 33 H 9.088170 10.046034 10.105987 9.215074 8.166701 34 H 5.106396 5.996896 5.840254 4.727609 3.540177 35 H 6.797108 8.065537 8.393977 7.543051 6.170795 36 H 2.929200 4.246262 5.260320 5.271183 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264936 9.057800 8.683155 7.416201 6.434550 42 H 11.916401 12.913082 12.745506 11.545513 10.426899 43 H 11.040928 12.199298 12.305707 11.267763 10.007583 44 H 7.077501 8.229762 8.540703 7.772467 6.543872 45 H 5.410120 6.503502 6.798516 6.086614 4.905055 46 H 6.455399 7.444991 7.325251 6.172123 4.940538 47 H 6.782291 7.941015 8.096695 7.135028 5.821085 48 H 7.837359 8.942380 8.944908 7.837918 6.554805 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628210 5.615855 6.433793 7.194047 7.204651 33 H 3.163549 3.684432 4.089078 4.080264 3.605654 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093915 36 H 7.308983 8.319230 9.601306 10.029614 9.215255 37 H 8.331947 9.143301 10.509139 11.151446 10.504522 38 H 10.046877 10.631472 12.014662 12.839824 12.369444 39 H 8.150204 8.193490 9.479095 10.608564 10.582984 40 H 5.905624 6.140474 7.479550 8.485614 8.323474 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739237 3.987082 4.919324 4.974342 4.039217 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319658 3.649159 4.728186 5.434028 5.217847 47 H 4.008035 4.724406 5.634199 5.957534 5.405629 48 H 2.672065 3.194743 3.927617 4.237060 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469372 0.000000 33 H 3.109172 4.161250 0.000000 34 H 4.434734 5.019566 4.977562 0.000000 35 H 2.827616 7.126665 4.781735 3.484903 0.000000 36 H 7.860469 8.791756 8.575369 5.232217 5.211303 37 H 9.129062 8.388716 9.262170 5.634219 6.806498 38 H 11.023188 9.118609 10.880940 7.019117 8.931715 39 H 9.438523 7.378199 9.491171 5.013388 8.081850 40 H 7.131171 6.475543 7.588383 2.757669 5.632772 41 H 3.363394 5.280737 4.246607 3.182433 4.521079 42 H 3.383813 7.972789 4.844624 6.933304 6.052140 43 H 2.132467 7.990610 4.104385 6.554245 4.562396 44 H 2.799275 5.158581 2.679492 3.644381 2.562177 45 H 4.098629 4.601343 3.784798 2.558910 3.028498 46 H 4.242481 7.413633 6.256959 2.654885 3.060090 47 H 4.429262 8.595241 6.840402 3.883500 2.514430 48 H 3.070035 7.888288 5.749628 3.755758 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316948 0.000000 38 H 4.708642 2.456096 0.000000 39 H 6.282624 4.951592 4.297981 0.000000 40 H 4.744285 4.292190 4.950895 2.470333 0.000000 41 H 8.222066 8.816205 10.101208 7.353718 5.458275 42 H 11.090893 12.233709 13.911014 11.584808 9.504037 43 H 9.722470 11.144722 13.113683 11.542257 9.239814 44 H 6.056767 7.088051 9.033722 8.287270 6.107892 45 H 4.864032 5.513192 7.319427 6.656516 4.598573 46 H 5.799460 6.885691 8.469027 6.399329 4.061680 47 H 5.351876 6.962882 8.869223 7.554668 5.163795 48 H 6.692010 8.110933 9.929664 8.105569 5.719754 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477807 5.973420 4.512973 0.000000 45 H 4.571469 7.186705 6.069026 1.770219 0.000000 46 H 3.490844 6.387826 6.051262 4.763357 4.411026 47 H 4.893586 6.870733 5.983910 4.909991 4.828804 48 H 3.557781 5.132194 4.545767 4.418211 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599644053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000001 -0.000008 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000031 0.000000656 0.000000212 2 9 0.000000339 0.000001060 0.000000619 3 9 -0.000000276 0.000000437 -0.000000060 4 8 -0.000000137 -0.000000044 -0.000000058 5 7 0.000000661 -0.000000240 0.000000430 6 7 0.000000605 -0.000000445 0.000000242 7 7 0.000001112 -0.000000478 0.000000476 8 7 -0.000000187 0.000000070 -0.000000247 9 7 -0.000000384 -0.000002101 -0.000000982 10 6 0.000000837 -0.000000713 0.000000327 11 6 0.000000761 -0.000000124 0.000000568 12 6 0.000000504 0.000000178 0.000000347 13 6 0.000000072 0.000000327 0.000000149 14 6 -0.000000147 0.000000608 0.000000170 15 6 -0.000000574 0.000000791 -0.000000082 16 6 -0.000000195 0.000000430 -0.000000027 17 6 -0.000000100 0.000000228 -0.000000017 18 6 -0.000000280 -0.000000140 0.000000057 19 6 -0.000000772 -0.000001488 -0.000001227 20 6 -0.000000217 -0.000000497 -0.000000378 21 6 -0.000000087 -0.000000675 -0.000000249 22 6 0.000000023 -0.000001140 -0.000000580 23 6 -0.000000293 -0.000001344 -0.000000629 24 6 -0.000000522 -0.000001161 -0.000000545 25 6 -0.000000336 -0.000000807 -0.000000535 26 6 0.000000016 0.000000563 0.000000211 27 6 -0.000000149 0.000000398 0.000000102 28 6 -0.000000142 0.000000584 0.000000142 29 6 -0.000000003 0.000000968 0.000000314 30 6 0.000000144 0.000001101 0.000000545 31 6 0.000000227 0.000000866 0.000000451 32 1 0.000000916 -0.000001044 0.000000239 33 1 0.000000872 0.000000217 0.000000625 34 1 -0.000000128 -0.000000101 -0.000000181 35 1 -0.000000007 0.000000879 0.000000331 36 1 -0.000000047 0.000000194 0.000000037 37 1 0.000000015 -0.000000477 -0.000000172 38 1 -0.000000097 -0.000001173 -0.000000542 39 1 -0.000000666 -0.000001310 -0.000000908 40 1 -0.000000517 -0.000000614 -0.000000590 41 1 -0.000000251 0.000000131 -0.000000134 42 1 -0.000000009 0.000001094 0.000000391 43 1 0.000000281 0.000001372 0.000000697 44 1 0.000000602 0.000000431 0.000000560 45 1 0.000000464 0.000000042 0.000000318 46 1 -0.000000698 0.000000536 -0.000000279 47 1 -0.000000687 0.000000987 -0.000000110 48 1 -0.000000573 0.000000968 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000595 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 0.000000065 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= -1.18D-11 DEPred=-4.75D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00299 0.00374 0.00461 0.00732 Eigenvalues --- 0.00915 0.00988 0.01405 0.01468 0.01636 Eigenvalues --- 0.01816 0.01893 0.02037 0.02116 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02226 Eigenvalues --- 0.02237 0.02239 0.02252 0.02261 0.02266 Eigenvalues --- 0.02279 0.02299 0.02301 0.02332 0.02462 Eigenvalues --- 0.02510 0.02517 0.02957 0.03238 0.04382 Eigenvalues --- 0.04656 0.04898 0.05150 0.05391 0.05520 Eigenvalues --- 0.05607 0.05986 0.06399 0.06726 0.06987 Eigenvalues --- 0.07573 0.08377 0.08548 0.09544 0.12797 Eigenvalues --- 0.14896 0.15750 0.15778 0.15980 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16030 0.16068 0.16232 0.17115 0.17251 Eigenvalues --- 0.18765 0.19395 0.20957 0.22037 0.22236 Eigenvalues --- 0.22945 0.23001 0.23272 0.23332 0.23718 Eigenvalues --- 0.24141 0.24301 0.24588 0.24857 0.24986 Eigenvalues --- 0.25002 0.25184 0.25732 0.25876 0.26385 Eigenvalues --- 0.27609 0.29063 0.29586 0.30220 0.30433 Eigenvalues --- 0.31849 0.33037 0.33976 0.34534 0.34652 Eigenvalues --- 0.34709 0.34867 0.34941 0.35065 0.35490 Eigenvalues --- 0.35532 0.35570 0.35593 0.35605 0.35696 Eigenvalues --- 0.35795 0.35933 0.36051 0.36265 0.36386 Eigenvalues --- 0.38662 0.40487 0.40665 0.42436 0.42764 Eigenvalues --- 0.43263 0.43665 0.45993 0.46108 0.46773 Eigenvalues --- 0.46912 0.47047 0.47266 0.47523 0.47729 Eigenvalues --- 0.48250 0.48632 0.49697 0.51672 0.52004 Eigenvalues --- 0.52657 0.53185 0.54049 0.55897 0.60048 Eigenvalues --- 0.64814 0.66898 1.31061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.25618537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30709756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89759 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.739311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977868 7.926488 6.673234 2 9 0 -1.990533 10.818644 2.821726 3 9 0 2.366527 9.377868 -0.055816 4 8 0 1.084623 8.418824 4.468710 5 7 0 1.125985 11.196795 5.089694 6 7 0 2.141773 10.917975 5.937998 7 7 0 2.704267 12.620393 4.567949 8 7 0 -0.492097 7.381570 6.489914 9 7 0 3.768866 4.254688 11.990700 10 6 0 3.060044 11.794900 5.586382 11 6 0 1.482619 12.211048 4.283767 12 6 0 -0.101985 10.427944 5.115404 13 6 0 -0.055174 9.191403 4.179111 14 6 0 -1.350962 8.338834 4.373502 15 6 0 -1.368126 7.117320 3.443830 16 6 0 -1.477971 7.879396 5.803050 17 6 0 -2.193692 7.229039 8.034007 18 6 0 -0.874359 7.013062 7.765471 19 6 0 2.985225 4.722673 11.279073 20 6 0 0.121166 6.430272 8.682387 21 6 0 -0.114420 6.371763 10.060254 22 6 0 0.818174 5.810409 10.914300 23 6 0 2.013886 5.302193 10.397568 24 6 0 2.264504 5.362370 9.024145 25 6 0 1.322684 5.922901 8.178236 26 6 0 0.069151 9.649635 2.729418 27 6 0 1.178346 9.295809 1.965438 28 6 0 1.282427 9.735498 0.657642 29 6 0 0.319165 10.525732 0.057523 30 6 0 -0.792659 10.885997 0.808244 31 6 0 -0.894036 10.445732 2.114474 32 1 0 4.017818 11.846130 6.085079 33 1 0 0.829241 12.615783 3.524492 34 1 0 0.914570 7.975147 5.322591 35 1 0 -2.207737 8.973978 4.140191 36 1 0 -2.743938 7.003350 8.934646 37 1 0 -1.027531 6.782604 10.475280 38 1 0 0.628823 5.771137 11.980550 39 1 0 3.191875 4.968257 8.625138 40 1 0 1.511576 5.964265 7.112818 41 1 0 1.953755 8.678791 2.398065 42 1 0 0.439336 10.848486 -0.969371 43 1 0 -1.581475 11.502720 0.394700 44 1 0 -0.929580 11.081297 4.840409 45 1 0 -0.240788 10.104632 6.146304 46 1 0 -0.485561 6.499242 3.616800 47 1 0 -2.258718 6.512918 3.627405 48 1 0 -1.376576 7.427101 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916657 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648243 4.234180 4.799414 0.000000 5 N 5.481252 3.872901 5.596759 2.846832 0.000000 6 N 5.974972 5.176579 6.192596 3.085794 1.352473 7 N 7.664961 5.323226 5.657494 4.504028 2.188566 8 N 2.551392 5.245417 7.416435 2.765359 4.374329 9 N 9.342162 12.662002 13.165564 9.006971 10.139111 10 C 7.252741 5.839926 6.177168 4.068091 2.084469 11 C 6.630457 4.017355 5.257393 3.817533 1.343657 12 C 4.117623 2.996701 5.825609 2.421325 1.449036 13 C 4.045096 2.869847 4.882009 1.407084 2.499179 14 C 2.847037 2.994415 5.875217 2.438758 3.849174 15 C 3.697983 3.804498 5.595107 2.959776 5.056835 16 C 1.734685 4.217842 7.166023 2.939104 4.277219 17 C 1.718450 6.332015 9.531961 4.987412 5.952506 18 C 2.540094 6.337895 8.790231 4.084410 5.353950 19 C 8.187592 11.551873 12.269203 7.978400 9.147647 20 C 3.984892 7.620002 9.491372 4.757905 6.052838 21 C 4.699831 8.700049 10.840970 6.074005 7.037472 22 C 6.072427 9.922753 11.639055 6.958481 7.939392 23 C 6.758342 10.191172 11.225360 6.762268 7.981743 24 C 6.291578 9.292269 9.928762 5.611240 7.128580 25 C 4.977363 7.977338 8.990329 4.477375 6.114879 26 C 5.273259 2.370106 3.620679 2.360342 3.013554 27 C 6.427481 3.618570 2.346055 2.654102 3.657522 28 C 7.590125 4.070471 1.346177 4.036955 4.669363 29 C 7.835441 3.614045 2.349921 4.948086 5.140431 30 C 6.923290 2.343832 3.605760 4.796889 4.701978 31 C 5.609924 1.357046 4.059773 3.683189 3.673760 32 H 8.040470 6.914151 6.821266 4.791942 3.126520 33 H 6.811619 3.416827 5.066157 4.309435 2.133411 34 H 4.120399 4.772780 5.744829 0.977179 3.236967 35 H 2.847218 2.277789 6.220409 3.354961 4.117788 36 H 2.453750 7.245129 10.610541 6.050292 6.880767 37 H 4.423555 8.705969 11.364814 6.573986 7.288845 38 H 6.769147 10.780650 12.684723 7.977828 8.784579 39 H 7.115251 9.734679 9.771634 5.798519 7.453989 40 H 4.919214 7.365001 7.985796 3.632968 5.623263 41 H 6.569928 4.507313 2.584689 2.260652 3.777621 42 H 8.867061 4.503062 2.590630 5.991025 6.107787 43 H 7.359304 2.554553 4.506071 5.763337 5.428342 44 H 4.184203 2.295580 6.143208 3.359157 2.073845 45 H 3.537454 3.824166 6.767021 2.722680 2.043848 46 H 4.194093 4.642663 5.468912 2.622218 5.180107 47 H 3.434011 4.388658 6.570156 3.939316 5.960974 48 H 4.592949 3.472672 4.882132 3.366127 5.265089 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430860 0.000000 9 N 9.147789 11.234573 7.628358 0.000000 10 C 1.317518 1.358390 5.736860 9.918292 0.000000 11 C 2.200681 1.319373 5.664843 11.310500 2.087643 12 C 2.439517 3.602997 3.364797 10.018098 3.476898 13 C 3.301713 4.418561 2.967526 10.000769 4.296882 14 C 4.615063 5.900376 2.476531 10.045626 5.733450 15 C 5.743278 6.937711 3.180548 10.374601 6.788150 16 C 4.727972 6.441555 1.300601 8.885653 5.997641 17 C 6.066116 8.066614 2.302805 7.749470 7.378326 18 C 5.261658 7.380573 1.381654 6.857166 6.564596 19 C 8.223155 10.367840 6.488262 1.157375 9.079027 20 C 5.635069 7.868838 2.467386 5.383663 6.855763 21 C 6.538459 8.783837 3.729568 4.825820 7.713830 22 C 7.252774 9.497863 4.874480 3.505066 8.320266 23 C 7.172247 9.381744 5.086601 2.591389 8.148448 24 C 6.356423 8.528187 4.254215 3.505783 7.336794 25 C 5.535372 7.733004 2.876035 4.827176 6.649549 26 C 4.024852 4.376007 4.427240 11.338637 4.659383 27 C 4.397823 4.489360 5.188986 11.516492 4.785131 28 C 5.478950 5.063077 6.534931 12.831987 5.629702 29 C 6.168933 5.515456 7.205523 13.914997 6.300118 30 C 5.909846 5.419593 6.682269 13.777848 6.204839 31 C 4.904945 4.867902 5.356783 12.554344 5.432233 32 H 2.098250 2.150950 6.358894 9.621244 1.081043 33 H 3.229598 2.145821 6.159274 12.256671 3.146701 34 H 3.247305 5.034958 1.921898 8.151841 4.388981 35 H 5.092099 6.132463 3.316683 10.937184 6.148056 36 H 6.940775 8.961147 3.345228 7.701378 8.237477 37 H 6.908886 9.105090 4.065537 5.629590 8.107571 38 H 8.080309 10.303709 5.830697 3.487061 9.114929 39 H 6.612306 8.674891 4.894376 3.488425 7.473585 40 H 5.129970 7.225158 2.532088 5.640190 6.222866 41 H 4.192902 4.561567 4.940467 10.718488 4.593406 42 H 7.114412 6.239509 8.278164 14.917352 7.123321 43 H 6.703182 6.085457 7.437894 14.684255 6.970125 44 H 3.265668 3.955742 4.074339 10.945532 4.121021 45 H 2.526166 4.182535 2.756138 9.190002 3.750468 46 H 5.640571 6.967652 3.005550 9.657141 6.670425 47 H 6.641362 7.925723 3.474113 10.553487 7.747655 48 H 6.090969 6.952286 4.187122 11.338814 6.995002 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390283 1.551731 0.000000 14 C 4.799091 2.544551 1.563243 0.000000 15 C 5.897313 3.918865 2.562480 1.535149 0.000000 16 C 5.462281 2.976791 2.526438 1.506924 2.481682 17 C 7.238783 4.808999 4.825386 3.916776 4.665165 18 C 6.685556 4.390994 4.275302 3.672911 4.351007 19 C 10.357021 8.948285 8.923175 8.919980 9.277771 20 C 7.390452 5.362326 5.285304 4.937231 5.489308 21 C 8.367532 6.395647 6.522402 6.143090 6.775301 22 C 9.239786 7.469640 7.586609 7.340308 7.892773 23 C 9.240837 7.658426 7.620772 7.538750 7.942743 24 C 8.365818 6.821918 6.596723 6.599955 6.885911 25 C 7.398193 5.630811 5.345522 5.240336 5.575097 26 C 3.312813 2.515548 1.525465 2.537308 2.998127 27 C 3.737091 3.583750 2.536301 3.621046 3.662783 28 C 4.395135 4.718869 3.806043 4.763720 4.652218 29 C 4.696281 5.076326 4.348339 5.118547 5.092278 30 C 4.360265 4.386168 3.844252 4.417104 4.634695 31 C 3.670240 3.103747 2.557295 3.122661 3.615284 32 H 3.131314 4.463665 5.222027 6.637351 7.638471 33 H 1.080377 2.860913 3.596817 4.875079 5.921826 34 H 4.398260 2.663179 1.930603 2.483077 3.078362 35 H 4.911005 2.738476 2.163866 1.091745 2.153380 36 H 8.161775 5.770127 5.884908 4.952569 5.661706 37 H 8.608350 6.547779 6.810986 6.305406 7.047647 38 H 10.071836 8.327674 8.545673 8.269207 8.869927 39 H 8.615514 7.278457 6.938693 7.076339 7.228973 40 H 6.857599 5.149532 4.634196 4.619151 4.804550 41 H 4.031710 3.830083 2.733257 3.865111 3.816636 42 H 5.526344 6.123264 5.431144 6.168453 6.055151 43 H 5.001525 5.062517 4.689728 5.088632 5.345507 44 H 2.721193 1.089682 2.184857 2.813657 4.225620 45 H 3.297903 1.089290 2.176761 2.737400 4.183096 46 H 6.078101 4.222279 2.783731 2.169243 1.091266 47 H 6.848146 4.710952 3.512018 2.171325 1.091859 48 H 5.883795 4.244583 2.834237 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605566 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717629 3.027206 2.500961 3.716559 1.399087 22 C 5.973096 4.402265 3.771760 2.452007 2.418985 23 C 6.320177 5.196428 4.265790 1.434014 2.792274 24 C 5.542292 4.933593 3.763178 2.452214 2.418907 25 C 4.160896 3.753891 2.487132 3.717496 1.398299 26 C 3.869696 6.254471 5.762253 10.289560 6.767927 27 C 4.877449 7.243598 6.562386 10.531960 7.378776 28 C 6.127000 8.530915 7.911044 11.867719 8.756117 29 C 6.576007 8.989268 8.554286 12.911489 9.549883 30 C 5.870041 8.218752 7.962996 12.723884 9.093442 31 C 4.531297 6.861275 6.611912 11.480068 7.764795 32 H 6.783673 7.981148 7.079242 8.876231 7.159709 33 H 5.740070 7.647932 7.230396 11.273109 8.084912 34 H 2.442184 4.191629 3.177033 7.095483 3.782110 35 H 2.120322 4.266944 4.331945 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597054 2.932724 37 H 4.820331 2.742088 2.723901 4.581660 2.158265 38 H 6.858925 5.066287 4.644225 2.672822 3.401478 39 H 6.184366 5.870682 4.631902 2.673273 3.401473 40 H 3.784259 4.022096 2.686749 4.590302 2.148010 41 H 4.899969 7.146114 6.291417 9.776866 6.921483 42 H 7.639191 10.054553 9.629835 13.929520 10.619711 43 H 6.510717 8.774860 8.659406 13.612251 9.864810 44 H 3.388152 5.161099 5.010945 9.859726 6.123471 45 H 2.569070 3.955540 3.546959 8.106662 4.479247 46 H 2.769366 4.791871 4.198409 8.597266 5.102258 47 H 2.685192 4.464885 4.392059 9.447324 5.587800 48 H 3.436920 5.698841 5.407259 10.257732 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397398 0.000000 25 C 2.410132 2.784463 2.405924 1.384478 0.000000 26 C 8.032391 9.071549 9.026780 7.926147 6.719339 27 C 8.703295 9.610405 9.367385 8.153344 7.070799 28 C 10.083404 10.991857 10.726388 9.491423 8.431896 29 C 10.839654 11.847063 11.707859 10.528293 9.388242 30 C 10.316880 11.423167 11.445990 10.361357 9.133662 31 C 8.963284 10.092316 10.174559 9.141144 7.882834 32 H 7.927554 8.365945 8.089278 7.331533 6.835913 33 H 9.088150 10.046020 10.105996 9.215105 8.166731 34 H 5.106380 5.996883 5.840254 4.727624 3.540195 35 H 6.797107 8.065536 8.393978 7.543054 6.170799 36 H 2.929208 4.246266 5.260319 5.271178 4.275154 37 H 1.083886 2.131790 3.383470 3.867862 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390767 3.867266 3.388249 2.140642 1.082823 41 H 8.264919 9.057783 8.683149 7.416209 6.434560 42 H 11.916389 12.913070 12.745504 11.545521 10.426908 43 H 11.040920 12.199292 12.305711 11.267776 10.007595 44 H 7.077499 8.229767 8.540729 7.772512 6.543916 45 H 5.410110 6.503503 6.798545 6.086666 4.905107 46 H 6.455393 7.444980 7.325228 6.172091 4.940508 47 H 6.782292 7.941009 8.096672 7.134991 5.821050 48 H 7.837355 8.942372 8.944891 7.837896 6.554784 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628235 5.615887 6.433833 7.194089 7.204688 33 H 3.163529 3.684393 4.089040 4.080240 3.605651 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037163 4.988919 5.045925 4.093914 36 H 7.308978 8.319227 9.601305 10.029611 9.215251 37 H 8.331924 9.143277 10.509116 11.151424 10.504503 38 H 10.046861 10.631451 12.014641 12.839806 12.369430 39 H 8.150228 8.193510 9.479113 10.608582 10.583005 40 H 5.905653 6.140501 7.479573 8.485636 8.323497 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375522 2.163476 1.083327 44 H 2.739234 3.987076 4.919318 4.974335 4.039213 45 H 3.460954 4.488628 5.708053 6.128958 5.423097 46 H 3.319658 3.649161 4.728188 5.434028 5.217846 47 H 4.008036 4.724408 5.634202 5.957535 5.405629 48 H 2.672066 3.194746 3.927621 4.237061 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469400 0.000000 33 H 3.109172 4.161250 0.000000 34 H 4.434734 5.019567 4.977544 0.000000 35 H 2.827614 7.126668 4.781743 3.484901 0.000000 36 H 7.860464 8.791695 8.575359 5.232209 5.211304 37 H 9.129042 8.388607 9.262129 5.634192 6.806494 38 H 11.023175 9.118520 10.880913 7.019098 8.931713 39 H 9.438547 7.378294 9.491222 5.013415 8.081855 40 H 7.131197 6.475634 7.588436 2.757713 5.632778 41 H 3.363394 5.280765 4.246561 3.182432 4.521079 42 H 3.383812 7.972835 4.844601 6.933304 6.052140 43 H 2.132467 7.990647 4.104395 6.554245 4.562395 44 H 2.799272 5.158578 2.679503 3.644387 2.562183 45 H 4.098627 4.601336 3.784804 2.558919 3.028492 46 H 4.242479 7.413639 6.256940 2.654879 3.060090 47 H 4.429261 8.595245 6.840398 3.883494 2.514431 48 H 3.070033 7.888304 5.749617 3.755754 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316966 0.000000 38 H 4.708650 2.456097 0.000000 39 H 6.282617 4.951593 4.297981 0.000000 40 H 4.744276 4.292190 4.950895 2.470333 0.000000 41 H 8.222063 8.816178 10.101184 7.353737 5.458303 42 H 11.090891 12.233688 13.910996 11.584825 9.504057 43 H 9.722466 11.144705 13.113672 11.542279 9.239836 44 H 6.056759 7.088027 9.033716 8.287330 6.107954 45 H 4.864007 5.513154 7.319414 6.656587 4.598649 46 H 5.799472 6.885693 8.469019 6.399289 4.061638 47 H 5.351894 6.962897 8.869225 7.554620 5.163744 48 H 6.692021 8.110935 9.929659 8.105540 5.719726 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477801 5.973413 4.512969 0.000000 45 H 4.571471 7.186704 6.069024 1.770218 0.000000 46 H 3.490847 6.387826 6.051261 4.763360 4.411026 47 H 4.893589 6.870735 5.983909 4.909997 4.828800 48 H 3.557785 5.132195 4.545765 4.418214 4.744735 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724505 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598613158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000000 0.000014 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2453 1410. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000397 0.000000722 0.000000293 2 9 0.000000488 0.000001041 0.000000536 3 9 -0.000000045 0.000000338 -0.000000228 4 8 0.000000017 -0.000000174 -0.000000040 5 7 0.000000573 0.000000521 0.000000034 6 7 0.000000826 -0.000000428 0.000000774 7 7 0.000000682 0.000000084 0.000000836 8 7 -0.000000533 0.000000261 -0.000000234 9 7 -0.000000598 -0.000001926 -0.000001188 10 6 0.000001036 -0.000001465 -0.000000167 11 6 0.000000826 -0.000000582 0.000000479 12 6 0.000000458 -0.000000373 0.000000264 13 6 -0.000000311 0.000000749 -0.000000025 14 6 -0.000000200 0.000000520 0.000000153 15 6 -0.000000488 0.000000980 0.000000040 16 6 0.000000718 0.000000193 0.000000265 17 6 -0.000000206 0.000000145 -0.000000165 18 6 0.000000021 -0.000000036 -0.000000224 19 6 -0.000000206 -0.000001870 -0.000000695 20 6 -0.000000253 -0.000000526 -0.000000251 21 6 -0.000000155 -0.000000648 -0.000000517 22 6 -0.000000074 -0.000001193 -0.000000595 23 6 -0.000000476 -0.000001227 -0.000000687 24 6 -0.000000482 -0.000001044 -0.000000712 25 6 -0.000000472 -0.000000730 -0.000000576 26 6 -0.000000027 0.000000515 0.000000356 27 6 0.000000113 0.000000345 -0.000000160 28 6 -0.000000622 0.000000704 0.000000612 29 6 0.000000124 0.000000932 0.000000187 30 6 0.000000331 0.000001083 0.000000421 31 6 -0.000000031 0.000000999 0.000000703 32 1 0.000000954 -0.000001031 0.000000192 33 1 0.000000894 0.000000267 0.000000750 34 1 -0.000000126 -0.000000255 -0.000000103 35 1 -0.000000077 0.000000926 0.000000307 36 1 -0.000000046 0.000000171 0.000000052 37 1 -0.000000017 -0.000000569 -0.000000171 38 1 -0.000000119 -0.000001253 -0.000000485 39 1 -0.000000601 -0.000001240 -0.000000880 40 1 -0.000000499 -0.000000506 -0.000000565 41 1 -0.000000263 0.000000104 -0.000000192 42 1 -0.000000052 0.000001093 0.000000442 43 1 0.000000275 0.000001390 0.000000715 44 1 0.000000555 0.000000491 0.000000453 45 1 0.000000497 0.000000100 0.000000436 46 1 -0.000000709 0.000000500 -0.000000289 47 1 -0.000000732 0.000000944 -0.000000105 48 1 -0.000000571 0.000000959 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 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 0.000000444 RMS 0.000000126 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= 3.77D-11 DEPred=-2.74D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00257 0.00314 0.00386 0.00794 Eigenvalues --- 0.00917 0.01018 0.01417 0.01471 0.01645 Eigenvalues --- 0.01817 0.01892 0.02031 0.02118 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02229 Eigenvalues --- 0.02237 0.02241 0.02260 0.02262 0.02267 Eigenvalues --- 0.02279 0.02298 0.02300 0.02337 0.02444 Eigenvalues --- 0.02517 0.02524 0.02960 0.03241 0.04374 Eigenvalues --- 0.04677 0.04959 0.05174 0.05417 0.05523 Eigenvalues --- 0.05608 0.05976 0.06730 0.06745 0.07111 Eigenvalues --- 0.07479 0.08424 0.08539 0.09534 0.12754 Eigenvalues --- 0.15250 0.15750 0.15792 0.15986 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16027 0.16071 0.16254 0.17206 0.17439 Eigenvalues --- 0.18739 0.19440 0.20785 0.22037 0.22258 Eigenvalues --- 0.22652 0.22999 0.23306 0.23362 0.23686 Eigenvalues --- 0.24160 0.24410 0.24556 0.24908 0.24996 Eigenvalues --- 0.25021 0.25178 0.25744 0.25876 0.26430 Eigenvalues --- 0.27736 0.29189 0.29598 0.30196 0.30360 Eigenvalues --- 0.31993 0.33040 0.34019 0.34541 0.34665 Eigenvalues --- 0.34711 0.34855 0.34951 0.35067 0.35489 Eigenvalues --- 0.35533 0.35569 0.35593 0.35608 0.35696 Eigenvalues --- 0.35794 0.35928 0.36055 0.36281 0.36395 Eigenvalues --- 0.38691 0.40449 0.40554 0.42390 0.42764 Eigenvalues --- 0.43313 0.43761 0.46061 0.46109 0.46764 Eigenvalues --- 0.46961 0.47023 0.47274 0.47498 0.47731 Eigenvalues --- 0.48300 0.48628 0.49739 0.51716 0.52012 Eigenvalues --- 0.52655 0.53091 0.54043 0.55930 0.60052 Eigenvalues --- 0.65241 0.66988 1.31079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.39413265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36927 0.63073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 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0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.657512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977874 7.926473 6.673229 2 9 0 -1.990524 10.818656 2.821736 3 9 0 2.366519 9.377860 -0.055820 4 8 0 1.084622 8.418813 4.468706 5 7 0 1.125994 11.196790 5.089690 6 7 0 2.141795 10.917958 5.937973 7 7 0 2.704268 12.620393 4.567936 8 7 0 -0.492098 7.381572 6.489917 9 7 0 3.768868 4.254710 11.990712 10 6 0 3.060063 11.794884 5.586351 11 6 0 1.482615 12.211052 4.283770 12 6 0 -0.101976 10.427937 5.115408 13 6 0 -0.055173 9.191399 4.179112 14 6 0 -1.350964 8.338836 4.373504 15 6 0 -1.368136 7.117324 3.443829 16 6 0 -1.477972 7.879395 5.803050 17 6 0 -2.193699 7.229023 8.034001 18 6 0 -0.874363 7.013057 7.765471 19 6 0 2.985225 4.722689 11.279083 20 6 0 0.121162 6.430271 8.682389 21 6 0 -0.114437 6.371737 10.060253 22 6 0 0.818158 5.810388 10.914301 23 6 0 2.013885 5.302204 10.397575 24 6 0 2.264517 5.362405 9.024156 25 6 0 1.322696 5.922930 8.178245 26 6 0 0.069152 9.649634 2.729420 27 6 0 1.178343 9.295804 1.965436 28 6 0 1.282423 9.735496 0.657641 29 6 0 0.319165 10.525737 0.057527 30 6 0 -0.792654 10.886007 0.808252 31 6 0 -0.894031 10.445740 2.114480 32 1 0 4.017846 11.846108 6.085031 33 1 0 0.829223 12.615798 3.524511 34 1 0 0.914570 7.975138 5.322587 35 1 0 -2.207737 8.973984 4.140196 36 1 0 -2.743946 7.003328 8.934638 37 1 0 -1.027561 6.782554 10.475275 38 1 0 0.628795 5.771098 11.980548 39 1 0 3.191901 4.968316 8.625154 40 1 0 1.511600 5.964313 7.112830 41 1 0 1.953749 8.678779 2.398059 42 1 0 0.439335 10.848493 -0.969366 43 1 0 -1.581468 11.502736 0.394711 44 1 0 -0.929573 11.081291 4.840420 45 1 0 -0.240771 10.104624 6.146309 46 1 0 -0.485574 6.499241 3.616797 47 1 0 -2.258731 6.512926 3.627404 48 1 0 -1.376585 7.427107 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916664 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648246 4.234180 4.799413 0.000000 5 N 5.481268 3.872891 5.596756 2.846838 0.000000 6 N 5.974998 5.176569 6.192573 3.085788 1.352474 7 N 7.664977 5.323208 5.657491 4.504039 2.188566 8 N 2.551392 5.245415 7.416436 2.765359 4.374328 9 N 9.342163 12.661995 13.165568 9.006970 10.139101 10 C 7.252765 5.839910 6.177143 4.068090 2.084469 11 C 6.630467 4.017338 5.257404 3.817548 1.343656 12 C 4.117635 2.996700 5.825610 2.421325 1.449036 13 C 4.045101 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994417 5.875216 2.438757 3.849174 15 C 3.697973 3.804501 5.595106 2.959774 5.056835 16 C 1.734685 4.217843 7.166022 2.939104 4.277222 17 C 1.718450 6.332019 9.531962 4.987416 5.952521 18 C 2.540095 6.337895 8.790233 4.084413 5.353956 19 C 8.187593 11.551867 12.269207 7.978400 9.147640 20 C 3.984893 7.620000 9.491375 4.757907 6.052840 21 C 4.699830 8.700053 10.840980 6.074015 7.037492 22 C 6.072427 9.922755 11.639065 6.958490 7.939407 23 C 6.758343 10.191167 11.225364 6.762269 7.981738 24 C 6.291579 9.292259 9.928758 5.611231 7.128556 25 C 4.977365 7.977328 8.990324 4.477364 6.114856 26 C 5.273261 2.370106 3.620679 2.360342 3.013549 27 C 6.427482 3.618570 2.346055 2.654102 3.657520 28 C 7.590125 4.070470 1.346178 4.036954 4.669358 29 C 7.835443 3.614045 2.349921 4.948086 5.140423 30 C 6.923293 2.343832 3.605760 4.796888 4.701969 31 C 5.609928 1.357046 4.059773 3.683189 3.673751 32 H 8.040499 6.914135 6.821230 4.791937 3.126520 33 H 6.811621 3.416810 5.066191 4.309456 2.133410 34 H 4.120403 4.772780 5.744828 0.977179 3.236972 35 H 2.847217 2.277792 6.220409 3.354961 4.117787 36 H 2.453750 7.245133 10.610542 6.050296 6.880784 37 H 4.423553 8.705979 11.364829 6.574004 7.288882 38 H 6.769146 10.780655 12.684738 7.977841 8.784604 39 H 7.115253 9.734664 9.771624 5.798501 7.453950 40 H 4.919217 7.364985 7.985783 3.632942 5.623220 41 H 6.569928 4.507313 2.584688 2.260652 3.777623 42 H 8.867062 4.503062 2.590631 5.991024 6.107780 43 H 7.359307 2.554553 4.506071 5.763337 5.428331 44 H 4.184208 2.295579 6.143213 3.359157 2.073844 45 H 3.537474 3.824169 6.767020 2.722678 2.043849 46 H 4.194083 4.642666 5.468912 2.622217 5.180110 47 H 3.433996 4.388661 6.570154 3.939314 5.960975 48 H 4.592941 3.472676 4.882130 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430863 0.000000 9 N 9.147781 11.234573 7.628359 0.000000 10 C 1.317518 1.358390 5.736864 9.918291 0.000000 11 C 2.200682 1.319373 5.664843 11.310495 2.087643 12 C 2.439517 3.602998 3.364789 10.018082 3.476898 13 C 3.301707 4.418562 2.967524 10.000765 4.296877 14 C 4.615063 5.900376 2.476531 10.045627 5.733448 15 C 5.743274 6.937712 3.180554 10.374613 6.788145 16 C 4.727979 6.441560 1.300600 8.885654 5.997648 17 C 6.066142 8.066632 2.302805 7.749471 7.378353 18 C 5.261673 7.380585 1.381654 6.857167 6.564613 19 C 8.223149 10.367842 6.488263 1.157375 9.079028 20 C 5.635079 7.868847 2.467386 5.383663 6.855776 21 C 6.538494 8.783868 3.729570 4.825820 7.713869 22 C 7.252801 9.497890 4.874481 3.505066 8.320300 23 C 7.172246 9.381749 5.086602 2.591389 8.148452 24 C 6.356395 8.528169 4.254213 3.505784 7.336770 25 C 5.535345 7.732986 2.876033 4.827176 6.649527 26 C 4.024837 4.376000 4.427239 11.338635 4.659367 27 C 4.397804 4.489358 5.188987 11.516493 4.785112 28 C 5.478928 5.063070 6.534931 12.831988 5.629677 29 C 6.168912 5.515441 7.205523 13.914998 6.300091 30 C 5.909827 5.419574 6.682269 13.777845 6.204814 31 C 4.904930 4.867886 5.356782 12.554340 5.432213 32 H 2.098250 2.150949 6.358900 9.621247 1.081043 33 H 3.229598 2.145821 6.159273 12.256666 3.146701 34 H 3.247303 5.034969 1.921898 8.151840 4.388984 35 H 5.092099 6.132459 3.316682 10.937183 6.148054 36 H 6.940807 8.961168 3.345228 7.701379 8.237510 37 H 6.908943 9.105139 4.065540 5.629590 8.107632 38 H 8.080350 10.303749 5.830700 3.487061 9.114978 39 H 6.612254 8.674853 4.894373 3.488425 7.473536 40 H 5.129916 7.225118 2.532084 5.640190 6.222816 41 H 4.192885 4.561574 4.940468 10.718491 4.593392 42 H 7.114390 6.239492 8.278165 14.917353 7.123292 43 H 6.703165 6.085433 7.437893 14.684251 6.970099 44 H 3.265671 3.955740 4.074327 10.945512 4.121022 45 H 2.526171 4.182536 2.756128 9.189980 3.750472 46 H 5.640567 6.967658 3.005557 9.657156 6.670422 47 H 6.641360 7.925724 3.474121 10.553503 7.747653 48 H 6.090960 6.952283 4.187127 11.338826 6.994992 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390287 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897316 3.918864 2.562479 1.535149 0.000000 16 C 5.462283 2.976790 2.526438 1.506924 2.481681 17 C 7.238793 4.809006 4.825390 3.916775 4.665160 18 C 6.685561 4.390992 4.275303 3.672911 4.351008 19 C 10.357018 8.948271 8.923171 8.919982 9.277782 20 C 7.390455 5.362320 5.285303 4.937232 5.489313 21 C 8.367552 6.395655 6.522410 6.143093 6.775303 22 C 9.239802 7.469642 7.586615 7.340311 7.892777 23 C 9.240836 7.658413 7.620770 7.538752 7.942753 24 C 8.365799 6.821892 6.596712 6.599955 6.885925 25 C 7.398174 5.630785 5.345510 5.240335 5.575110 26 C 3.312814 2.515548 1.525465 2.537308 2.998128 27 C 3.737101 3.583750 2.536301 3.621046 3.662782 28 C 4.395141 4.718869 3.806042 4.763720 4.652217 29 C 4.696278 5.076327 4.348339 5.118548 5.092279 30 C 4.360254 4.386167 3.844252 4.417105 4.634697 31 C 3.670230 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222020 6.637349 7.638465 33 H 1.080377 2.860913 3.596827 4.875080 5.921833 34 H 4.398271 2.663177 1.930604 2.483078 3.078364 35 H 4.911000 2.738476 2.163866 1.091745 2.153379 36 H 8.161788 5.770136 5.884912 4.952567 5.661699 37 H 8.608385 6.547800 6.811002 6.305411 7.047644 38 H 10.071862 8.327684 8.545682 8.269210 8.869928 39 H 8.615480 7.278420 6.938675 7.076337 7.228990 40 H 6.857562 5.149491 4.634174 4.619149 4.804569 41 H 4.031727 3.830085 2.733258 3.865110 3.816634 42 H 5.526340 6.123265 5.431144 6.168453 6.055152 43 H 5.001509 5.062517 4.689727 5.088633 5.345509 44 H 2.721189 1.089682 2.184855 2.813652 4.225616 45 H 3.297901 1.089290 2.176762 2.737403 4.183098 46 H 6.078109 4.222279 2.783732 2.169244 1.091266 47 H 6.848147 4.710951 3.512017 2.171325 1.091859 48 H 5.883796 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027204 2.500960 3.716560 1.399087 22 C 5.973097 4.402264 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933595 3.763178 2.452214 2.418907 25 C 4.160895 3.753894 2.487132 3.717497 1.398299 26 C 3.869696 6.254473 5.762254 10.289558 6.767927 27 C 4.877449 7.243599 6.562388 10.531962 7.378778 28 C 6.127000 8.530915 7.911045 11.867721 8.756119 29 C 6.576007 8.989269 8.554287 12.911490 9.549885 30 C 5.870042 8.218754 7.962996 12.723882 9.093441 31 C 4.531298 6.861278 6.611913 11.480065 7.764794 32 H 6.783682 7.981181 7.079263 8.876237 7.159728 33 H 5.740070 7.647934 7.230397 11.273105 8.084911 34 H 2.442185 4.191633 3.177036 7.095483 3.782112 35 H 2.120322 4.266943 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820333 2.742084 2.723901 4.581660 2.158265 38 H 6.858926 5.066285 4.644225 2.672822 3.401478 39 H 6.184364 5.870685 4.631902 2.673273 3.401473 40 H 3.784257 4.022100 2.686749 4.590302 2.148010 41 H 4.899969 7.146116 6.291419 9.776870 6.921486 42 H 7.639191 10.054554 9.629836 13.929521 10.619713 43 H 6.510718 8.774862 8.659406 13.612248 9.864809 44 H 3.388146 5.161099 5.010937 9.859708 6.123459 45 H 2.569073 3.955551 3.546957 8.106641 4.479237 46 H 2.769366 4.791865 4.198412 8.597280 5.102265 47 H 2.685192 4.464877 4.392061 9.447340 5.587808 48 H 3.436920 5.698836 5.407260 10.257742 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032399 9.071555 9.026779 7.926138 6.719330 27 C 8.703304 9.610413 9.367387 8.153338 7.070792 28 C 10.083412 10.991865 10.726390 9.491417 8.431889 29 C 10.839662 11.847070 11.707860 10.528287 9.388236 30 C 10.316886 11.423172 11.445988 10.361349 9.133654 31 C 8.963290 10.092320 10.174557 9.141134 7.882825 32 H 7.927603 8.365989 8.089288 7.331509 6.835892 33 H 9.088163 10.046030 10.105993 9.215089 8.166715 34 H 5.106390 5.996891 5.840254 4.727615 3.540184 35 H 6.797107 8.065537 8.393978 7.543052 6.170797 36 H 2.929203 4.246264 5.260320 5.271181 4.275158 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264930 9.057794 8.683153 7.416204 6.434554 42 H 11.916397 12.913077 12.745505 11.545516 10.426902 43 H 11.040925 12.199295 12.305709 11.267768 10.007587 44 H 7.077499 8.229763 8.540712 7.772484 6.543888 45 H 5.410116 6.503502 6.798527 6.086633 4.905074 46 H 6.455395 7.444986 7.325241 6.172109 4.940525 47 H 6.782291 7.941012 8.096685 7.135013 5.821071 48 H 7.837357 8.942376 8.944900 7.837908 6.554795 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628215 5.615860 6.433800 7.194055 7.204659 33 H 3.163543 3.684422 4.089068 4.080257 3.605652 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037164 4.988919 5.045925 4.093915 36 H 7.308980 8.319229 9.601306 10.029613 9.215253 37 H 8.331938 9.143292 10.509130 11.151438 10.504515 38 H 10.046871 10.631463 12.014654 12.839817 12.369439 39 H 8.150213 8.193498 9.479102 10.608571 10.582991 40 H 5.905635 6.140484 7.479559 8.485623 8.323482 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739236 3.987080 4.919322 4.974340 4.039216 45 H 3.460954 4.488627 5.708052 6.128959 5.423098 46 H 3.319659 3.649161 4.728188 5.434030 5.217848 47 H 4.008036 4.724407 5.634201 5.957535 5.405630 48 H 2.672066 3.194744 3.927619 4.237061 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469377 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434734 5.019567 4.977559 0.000000 35 H 2.827616 7.126666 4.781737 3.484903 0.000000 36 H 7.860467 8.791736 8.575362 5.232214 5.211303 37 H 9.129055 8.388680 9.262154 5.634209 6.806497 38 H 11.023183 9.118582 10.880930 7.019109 8.931714 39 H 9.438532 7.378241 9.491195 5.013398 8.081851 40 H 7.131181 6.475581 7.588407 2.757685 5.632774 41 H 3.363394 5.280742 4.246595 3.182432 4.521080 42 H 3.383813 7.972797 4.844617 6.933304 6.052140 43 H 2.132467 7.990617 4.104387 6.554245 4.562396 44 H 2.799274 5.158581 2.679495 3.644384 2.562179 45 H 4.098628 4.601341 3.784800 2.558914 3.028497 46 H 4.242481 7.413633 6.256955 2.654882 3.060090 47 H 4.429262 8.595241 6.840401 3.883497 2.514431 48 H 3.070035 7.888291 5.749625 3.755755 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316955 0.000000 38 H 4.708645 2.456096 0.000000 39 H 6.282621 4.951592 4.297980 0.000000 40 H 4.744282 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816195 10.101199 7.353725 5.458286 42 H 11.090892 12.233701 13.911007 11.584814 9.504044 43 H 9.722468 11.144716 13.113678 11.542265 9.239822 44 H 6.056761 7.088041 9.033719 8.287292 6.107915 45 H 4.864021 5.513177 7.319421 6.656543 4.598601 46 H 5.799464 6.885691 8.469023 6.399312 4.061662 47 H 5.351884 6.962888 8.869224 7.554648 5.163774 48 H 6.692014 8.110933 9.929661 8.105556 5.719741 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973418 4.512972 0.000000 45 H 4.571470 7.186705 6.069026 1.770219 0.000000 46 H 3.490846 6.387828 6.051263 4.763357 4.411026 47 H 4.893588 6.870735 5.983911 4.909992 4.828803 48 H 3.557782 5.132196 4.545768 4.418212 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600160835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000001 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1284 220. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000039 0.000000662 0.000000216 2 9 0.000000335 0.000001061 0.000000625 3 9 -0.000000279 0.000000434 -0.000000056 4 8 -0.000000122 -0.000000045 -0.000000071 5 7 0.000000638 -0.000000177 0.000000421 6 7 0.000000643 -0.000000500 0.000000255 7 7 0.000001046 -0.000000461 0.000000497 8 7 -0.000000202 0.000000047 -0.000000168 9 7 -0.000000602 -0.000001968 -0.000001180 10 6 0.000000853 -0.000000708 0.000000308 11 6 0.000000805 -0.000000145 0.000000529 12 6 0.000000493 0.000000177 0.000000355 13 6 0.000000056 0.000000317 0.000000162 14 6 -0.000000141 0.000000626 0.000000142 15 6 -0.000000577 0.000000792 -0.000000084 16 6 -0.000000129 0.000000410 0.000000026 17 6 -0.000000047 0.000000209 -0.000000018 18 6 -0.000000228 -0.000000128 0.000000005 19 6 -0.000000068 -0.000001912 -0.000000586 20 6 -0.000000223 -0.000000504 -0.000000359 21 6 -0.000000127 -0.000000637 -0.000000384 22 6 -0.000000354 -0.000000976 -0.000000462 23 6 -0.000000477 -0.000001236 -0.000000799 24 6 -0.000000483 -0.000001121 -0.000000962 25 6 -0.000000466 -0.000000742 -0.000000558 26 6 0.000000019 0.000000559 0.000000216 27 6 -0.000000131 0.000000390 0.000000082 28 6 -0.000000160 0.000000599 0.000000130 29 6 0.000000004 0.000000956 0.000000329 30 6 0.000000158 0.000001096 0.000000541 31 6 0.000000211 0.000000884 0.000000427 32 1 0.000000917 -0.000001049 0.000000241 33 1 0.000000880 0.000000214 0.000000641 34 1 -0.000000145 -0.000000108 -0.000000171 35 1 -0.000000011 0.000000888 0.000000326 36 1 -0.000000048 0.000000196 0.000000029 37 1 0.000000049 -0.000000497 -0.000000170 38 1 -0.000000071 -0.000001196 -0.000000470 39 1 -0.000000597 -0.000001340 -0.000000891 40 1 -0.000000507 -0.000000620 -0.000000549 41 1 -0.000000250 0.000000125 -0.000000129 42 1 -0.000000010 0.000001092 0.000000395 43 1 0.000000283 0.000001372 0.000000701 44 1 0.000000600 0.000000433 0.000000557 45 1 0.000000462 0.000000037 0.000000326 46 1 -0.000000694 0.000000536 -0.000000275 47 1 -0.000000689 0.000000989 -0.000000107 48 1 -0.000000573 0.000000970 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000594 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 0.000000058 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= -2.73D-11 DEPred=-5.66D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00299 0.00375 0.00451 0.00698 Eigenvalues --- 0.00908 0.00985 0.01420 0.01482 0.01637 Eigenvalues --- 0.01816 0.01894 0.02033 0.02116 0.02124 Eigenvalues --- 0.02176 0.02187 0.02212 0.02221 0.02227 Eigenvalues --- 0.02238 0.02239 0.02255 0.02261 0.02266 Eigenvalues --- 0.02280 0.02300 0.02301 0.02333 0.02470 Eigenvalues --- 0.02511 0.02519 0.02955 0.03241 0.04384 Eigenvalues --- 0.04660 0.04881 0.05151 0.05404 0.05519 Eigenvalues --- 0.05609 0.05987 0.06477 0.06726 0.06998 Eigenvalues --- 0.07673 0.08381 0.08548 0.09547 0.12804 Eigenvalues --- 0.14939 0.15768 0.15810 0.15982 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16031 0.16084 0.16252 0.17131 0.17242 Eigenvalues --- 0.18757 0.19414 0.20980 0.22037 0.22255 Eigenvalues --- 0.23006 0.23083 0.23336 0.23452 0.23755 Eigenvalues --- 0.24125 0.24364 0.24600 0.24887 0.24990 Eigenvalues --- 0.25009 0.25208 0.25735 0.25891 0.26394 Eigenvalues --- 0.27620 0.29092 0.29602 0.30243 0.30467 Eigenvalues --- 0.31863 0.33048 0.33982 0.34535 0.34656 Eigenvalues --- 0.34711 0.34865 0.34942 0.35065 0.35486 Eigenvalues --- 0.35532 0.35569 0.35592 0.35606 0.35700 Eigenvalues --- 0.35793 0.35931 0.36047 0.36267 0.36376 Eigenvalues --- 0.38742 0.40511 0.40904 0.42387 0.42772 Eigenvalues --- 0.43286 0.43703 0.46091 0.46120 0.46816 Eigenvalues --- 0.46908 0.47070 0.47267 0.47516 0.47801 Eigenvalues --- 0.48260 0.48634 0.49762 0.51796 0.52005 Eigenvalues --- 0.52675 0.53194 0.54058 0.55967 0.60081 Eigenvalues --- 0.65092 0.66922 1.31134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.90928067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30445129D-03 Quartic linear search produced a step of -0.22643. Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 -0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 -0.00000 1.92918 A13 2.14575 0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96768 0.00000 -0.00000 0.00000 0.00000 1.96768 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 0.00000 0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 -0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 -0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 -0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 -0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 -0.00000 0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07748 A54 2.08952 -0.00000 -0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 -0.00000 0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 -0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 -0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 -0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A70 2.09058 0.00000 -0.00000 0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A72 2.06814 -0.00000 0.00000 -0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14046 0.00000 -0.00000 0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 0.00000 2.06143 A76 2.09951 0.00000 -0.00000 0.00000 -0.00000 2.09951 A77 2.12224 0.00000 -0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 -0.00000 0.00000 -0.00000 2.07928 A79 2.12251 0.00000 -0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 0.00000 -0.00000 0.00000 2.08139 A81 2.07803 -0.00000 -0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 -0.00000 0.00000 2.15154 A84 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 -0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 0.00000 -3.11445 D5 1.26884 -0.00000 0.00000 0.00000 0.00000 1.26884 D6 -0.83882 0.00000 0.00000 0.00000 0.00000 -0.83882 D7 -2.93752 -0.00000 0.00000 0.00000 0.00000 -2.93752 D8 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 -0.00000 0.00000 3.11798 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-3.12025 D28 0.01298 -0.00000 -0.00000 -0.00000 -0.00000 0.01298 D29 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D30 0.92555 -0.00000 -0.00000 0.00000 0.00000 0.92556 D31 3.04081 -0.00000 -0.00000 0.00000 0.00000 3.04082 D32 -1.12382 -0.00000 -0.00000 0.00000 0.00000 -1.12382 D33 3.05157 -0.00000 -0.00000 0.00000 0.00000 3.05157 D34 -1.11636 0.00000 -0.00000 0.00000 0.00000 -1.11636 D35 1.00219 -0.00000 -0.00000 0.00000 0.00000 1.00219 D36 -1.14128 -0.00000 -0.00000 0.00000 0.00000 -1.14128 D37 0.97398 -0.00000 -0.00000 0.00000 0.00000 0.97398 D38 3.09253 -0.00000 -0.00000 0.00000 0.00000 3.09253 D39 -1.05446 -0.00000 -0.00000 0.00000 0.00000 -1.05446 D40 1.07541 -0.00000 -0.00000 0.00000 0.00000 1.07541 D41 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D42 3.11902 -0.00000 -0.00000 0.00000 0.00000 3.11902 D43 -1.03430 -0.00000 -0.00000 0.00000 0.00000 -1.03430 D44 1.03111 -0.00000 -0.00000 0.00000 -0.00000 1.03111 D45 1.00887 0.00000 -0.00000 0.00000 0.00000 1.00887 D46 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.500057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977871 7.926482 6.673233 2 9 0 -1.990525 10.818651 2.821732 3 9 0 2.366526 9.377863 -0.055816 4 8 0 1.084623 8.418815 4.468708 5 7 0 1.125989 11.196794 5.089688 6 7 0 2.141793 10.917966 5.937971 7 7 0 2.704257 12.620403 4.567934 8 7 0 -0.492098 7.381570 6.489917 9 7 0 3.768865 4.254696 11.990708 10 6 0 3.060057 11.794896 5.586348 11 6 0 1.482606 12.211058 4.283769 12 6 0 -0.101978 10.427938 5.115408 13 6 0 -0.055172 9.191399 4.179112 14 6 0 -1.350963 8.338835 4.373504 15 6 0 -1.368132 7.117322 3.443830 16 6 0 -1.477971 7.879396 5.803051 17 6 0 -2.193696 7.229032 8.034005 18 6 0 -0.874361 7.013059 7.765472 19 6 0 2.985223 4.722678 11.279080 20 6 0 0.121163 6.430270 8.682389 21 6 0 -0.114432 6.371745 10.060254 22 6 0 0.818163 5.810394 10.914302 23 6 0 2.013883 5.302196 10.397573 24 6 0 2.264510 5.362388 9.024152 25 6 0 1.322690 5.922917 8.178242 26 6 0 0.069154 9.649633 2.729420 27 6 0 1.178347 9.295805 1.965439 28 6 0 1.282428 9.735497 0.657643 29 6 0 0.319169 10.525735 0.057527 30 6 0 -0.792652 10.886003 0.808250 31 6 0 -0.894030 10.445737 2.114479 32 1 0 4.017840 11.846123 6.085028 33 1 0 0.829212 12.615802 3.524511 34 1 0 0.914570 7.975138 5.322589 35 1 0 -2.207736 8.973982 4.140195 36 1 0 -2.743943 7.003341 8.934643 37 1 0 -1.027550 6.782572 10.475278 38 1 0 0.628804 5.771110 11.980549 39 1 0 3.191889 4.968290 8.625148 40 1 0 1.511590 5.964293 7.112826 41 1 0 1.953754 8.678783 2.398063 42 1 0 0.439340 10.848491 -0.969366 43 1 0 -1.581467 11.502730 0.394708 44 1 0 -0.929577 11.081289 4.840420 45 1 0 -0.240772 10.104625 6.146309 46 1 0 -0.485570 6.499239 3.616800 47 1 0 -2.258727 6.512924 3.627405 48 1 0 -1.376581 7.427104 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916660 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648244 4.234180 4.799413 0.000000 5 N 5.481261 3.872890 5.596754 2.846840 0.000000 6 N 5.974993 5.176568 6.192568 3.085789 1.352474 7 N 7.664970 5.323205 5.657490 4.504043 2.188566 8 N 2.551392 5.245416 7.416436 2.765359 4.374332 9 N 9.342163 12.661999 13.165566 9.006971 10.139112 10 C 7.252759 5.839908 6.177139 4.068093 2.084469 11 C 6.630459 4.017336 5.257404 3.817552 1.343656 12 C 4.117628 2.996701 5.825609 2.421326 1.449036 13 C 4.045098 2.869847 4.882008 1.407084 2.499180 14 C 2.847037 2.994416 5.875217 2.438757 3.849174 15 C 3.697977 3.804500 5.595108 2.959775 5.056835 16 C 1.734685 4.217843 7.166023 2.939104 4.277222 17 C 1.718450 6.332016 9.531962 4.987414 5.952516 18 C 2.540095 6.337895 8.790232 4.084412 5.353957 19 C 8.187593 11.551870 12.269205 7.978400 9.147650 20 C 3.984893 7.620001 9.491374 4.757906 6.052844 21 C 4.699831 8.700052 10.840976 6.074011 7.037490 22 C 6.072427 9.922754 11.639061 6.958487 7.939408 23 C 6.758343 10.191169 11.225362 6.762268 7.981747 24 C 6.291579 9.292263 9.928759 5.611234 7.128571 25 C 4.977364 7.977331 8.990326 4.477368 6.114870 26 C 5.273260 2.370106 3.620679 2.360342 3.013548 27 C 6.427481 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036954 4.669356 29 C 7.835442 3.614045 2.349921 4.948086 5.140421 30 C 6.923292 2.343832 3.605760 4.796888 4.701967 31 C 5.609926 1.357046 4.059773 3.683188 3.673750 32 H 8.040494 6.914134 6.821224 4.791940 3.126520 33 H 6.811612 3.416807 5.066194 4.309460 2.133410 34 H 4.120401 4.772780 5.744828 0.977179 3.236975 35 H 2.847217 2.277790 6.220410 3.354961 4.117786 36 H 2.453750 7.245130 10.610542 6.050294 6.880778 37 H 4.423554 8.705976 11.364824 6.573997 7.288873 38 H 6.769147 10.780654 12.684732 7.977836 8.784601 39 H 7.115252 9.734669 9.771627 5.798507 7.453971 40 H 4.919216 7.364991 7.985787 3.632951 5.623241 41 H 6.569928 4.507313 2.584688 2.260652 3.777622 42 H 8.867062 4.503062 2.590631 5.991024 6.107777 43 H 7.359305 2.554553 4.506071 5.763337 5.428329 44 H 4.184199 2.295580 6.143213 3.359157 2.073844 45 H 3.537467 3.824171 6.767018 2.722677 2.043849 46 H 4.194087 4.642666 5.468915 2.622217 5.180111 47 H 3.434004 4.388659 6.570156 3.939315 5.960975 48 H 4.592945 3.472675 4.882132 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443886 6.430869 0.000000 9 N 9.147795 11.234591 7.628359 0.000000 10 C 1.317518 1.358390 5.736871 9.918309 0.000000 11 C 2.200682 1.319373 5.664848 11.310508 2.087643 12 C 2.439517 3.602997 3.364792 10.018088 3.476898 13 C 3.301707 4.418563 2.967525 10.000767 4.296878 14 C 4.615064 5.900376 2.476531 10.045627 5.733449 15 C 5.743275 6.937713 3.180551 10.374608 6.788147 16 C 4.727981 6.441560 1.300600 8.885654 5.997649 17 C 6.066140 8.066627 2.302805 7.749472 7.378350 18 C 5.261676 7.380587 1.381654 6.857167 6.564616 19 C 8.223163 10.367858 6.488263 1.157375 9.079045 20 C 5.635085 7.868854 2.467386 5.383664 6.855784 21 C 6.538493 8.783867 3.729570 4.825821 7.713869 22 C 7.252804 9.497893 4.874481 3.505067 8.320303 23 C 7.172258 9.381762 5.086602 2.591389 8.148467 24 C 6.356415 8.528191 4.254214 3.505784 7.336794 25 C 5.535364 7.733006 2.876033 4.827176 6.649548 26 C 4.024835 4.376000 4.427239 11.338636 4.659365 27 C 4.397800 4.489358 5.188987 11.516492 4.785109 28 C 5.478923 5.063068 6.534931 12.831987 5.629673 29 C 6.168908 5.515438 7.205524 13.914997 6.300087 30 C 5.909824 5.419571 6.682269 13.777846 6.204810 31 C 4.904928 4.867884 5.356783 12.554341 5.432211 32 H 2.098250 2.150949 6.358908 9.621269 1.081043 33 H 3.229598 2.145821 6.159276 12.256678 3.146701 34 H 3.247307 5.034975 1.921898 8.151840 4.388989 35 H 5.092099 6.132457 3.316683 10.937184 6.148053 36 H 6.940803 8.961162 3.345228 7.701380 8.237505 37 H 6.908934 9.105129 4.065539 5.629591 8.107623 38 H 8.080347 10.303746 5.830699 3.487062 9.114976 39 H 6.612282 8.674884 4.894374 3.488425 7.473569 40 H 5.129943 7.225146 2.532085 5.640190 6.222846 41 H 4.192881 4.561575 4.940468 10.718489 4.593390 42 H 7.114385 6.239489 8.278165 14.917352 7.123288 43 H 6.703162 6.085429 7.437894 14.684253 6.970096 44 H 3.265671 3.955739 4.074328 10.945518 4.121022 45 H 2.526171 4.182536 2.756131 9.189987 3.750472 46 H 5.640569 6.967661 3.005553 9.657149 6.670425 47 H 6.641362 7.925725 3.474118 10.553497 7.747654 48 H 6.090959 6.952284 4.187124 11.338820 6.994992 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390288 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897317 3.918864 2.562479 1.535149 0.000000 16 C 5.462283 2.976790 2.526438 1.506924 2.481681 17 C 7.238788 4.809001 4.825388 3.916775 4.665162 18 C 6.685562 4.390992 4.275303 3.672911 4.351008 19 C 10.357030 8.948277 8.923173 8.919982 9.277778 20 C 7.390460 5.362321 5.285303 4.937232 5.489311 21 C 8.367550 6.395651 6.522407 6.143092 6.775302 22 C 9.239803 7.469641 7.586613 7.340310 7.892775 23 C 9.240846 7.658418 7.620771 7.538751 7.942748 24 C 8.365816 6.821901 6.596716 6.599955 6.885919 25 C 7.398190 5.630794 5.345514 5.240335 5.575104 26 C 3.312815 2.515548 1.525465 2.537309 2.998128 27 C 3.737101 3.583750 2.536301 3.621046 3.662784 28 C 4.395140 4.718869 3.806043 4.763720 4.652219 29 C 4.696277 5.076326 4.348339 5.118548 5.092280 30 C 4.360252 4.386167 3.844252 4.417105 4.634697 31 C 3.670229 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222020 6.637350 7.638467 33 H 1.080377 2.860913 3.596828 4.875080 5.921834 34 H 4.398275 2.663178 1.930604 2.483078 3.078362 35 H 4.910998 2.738475 2.163866 1.091745 2.153379 36 H 8.161781 5.770130 5.884910 4.952568 5.661702 37 H 8.608375 6.547792 6.810996 6.305410 7.047646 38 H 10.071859 8.327680 8.545679 8.269209 8.869928 39 H 8.615504 7.278433 6.938681 7.076337 7.228983 40 H 6.857585 5.149505 4.634181 4.619149 4.804561 41 H 4.031729 3.830084 2.733258 3.865111 3.816637 42 H 5.526339 6.123264 5.431144 6.168454 6.055153 43 H 5.001506 5.062517 4.689727 5.088633 5.345509 44 H 2.721188 1.089682 2.184855 2.813651 4.225615 45 H 3.297900 1.089290 2.176762 2.737403 4.183099 46 H 6.078111 4.222279 2.783732 2.169243 1.091266 47 H 6.848147 4.710950 3.512018 2.171325 1.091859 48 H 5.883796 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027204 2.500960 3.716560 1.399087 22 C 5.973097 4.402265 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933594 3.763178 2.452215 2.418907 25 C 4.160895 3.753893 2.487132 3.717497 1.398299 26 C 3.869695 6.254472 5.762253 10.289559 6.767927 27 C 4.877449 7.243599 6.562387 10.531961 7.378777 28 C 6.127000 8.530915 7.911045 11.867720 8.756118 29 C 6.576007 8.989268 8.554287 12.911490 9.549884 30 C 5.870041 8.218753 7.962996 12.723883 9.093441 31 C 4.531297 6.861276 6.611912 11.480066 7.764794 32 H 6.783684 7.981179 7.079267 8.876257 7.159737 33 H 5.740069 7.647928 7.230397 11.273116 8.084915 34 H 2.442184 4.191631 3.177035 7.095483 3.782111 35 H 2.120322 4.266943 4.331944 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820332 2.742086 2.723901 4.581661 2.158265 38 H 6.858926 5.066286 4.644225 2.672822 3.401478 39 H 6.184364 5.870684 4.631902 2.673273 3.401473 40 H 3.784257 4.022098 2.686749 4.590302 2.148010 41 H 4.899969 7.146115 6.291419 9.776869 6.921485 42 H 7.639191 10.054554 9.629836 13.929520 10.619712 43 H 6.510717 8.774861 8.659406 13.612249 9.864809 44 H 3.388143 5.161092 5.010935 9.859713 6.123460 45 H 2.569073 3.955546 3.546957 8.106647 4.479239 46 H 2.769365 4.791867 4.198411 8.597274 5.102262 47 H 2.685193 4.464881 4.392062 9.447334 5.587806 48 H 3.436920 5.698838 5.407260 10.257738 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032396 9.071552 9.026780 7.926141 6.719332 27 C 8.703301 9.610410 9.367386 8.153340 7.070795 28 C 10.083409 10.991861 10.726389 9.491419 8.431891 29 C 10.839659 11.847067 11.707860 10.528289 9.388238 30 C 10.316884 11.423170 11.445989 10.361352 9.133657 31 C 8.963288 10.092319 10.174558 9.141137 7.882828 32 H 7.927604 8.365993 8.089305 7.331536 6.835916 33 H 9.088160 10.046030 10.106001 9.215104 8.166728 34 H 5.106387 5.996888 5.840254 4.727618 3.540188 35 H 6.797107 8.065537 8.393978 7.543052 6.170797 36 H 2.929205 4.246265 5.260320 5.271180 4.275156 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140641 1.082823 41 H 8.264926 9.057790 8.683152 7.416205 6.434556 42 H 11.916394 12.913075 12.745504 11.545517 10.426904 43 H 11.040923 12.199294 12.305709 11.267770 10.007590 44 H 7.077495 8.229762 8.540716 7.772492 6.543896 45 H 5.410113 6.503500 6.798532 6.086643 4.905084 46 H 6.455394 7.444982 7.325235 6.172101 4.940517 47 H 6.782292 7.941012 8.096681 7.135004 5.821063 48 H 7.837356 8.942374 8.944896 7.837902 6.554790 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628214 5.615857 6.433795 7.194050 7.204655 33 H 3.163545 3.684424 4.089070 4.080258 3.605652 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037164 4.988919 5.045926 4.093915 36 H 7.308979 8.319228 9.601305 10.029612 9.215252 37 H 8.331933 9.143286 10.509125 11.151433 10.504511 38 H 10.046867 10.631459 12.014649 12.839813 12.369436 39 H 8.150218 8.193502 9.479105 10.608575 10.582996 40 H 5.905641 6.140490 7.479564 8.485627 8.323487 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739237 3.987080 4.919323 4.974341 4.039217 45 H 3.460954 4.488626 5.708051 6.128959 5.423099 46 H 3.319660 3.649163 4.728190 5.434032 5.217849 47 H 4.008036 4.724409 5.634203 5.957536 5.405630 48 H 2.672066 3.194746 3.927621 4.237063 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469375 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434734 5.019573 4.977563 0.000000 35 H 2.827615 7.126666 4.781734 3.484902 0.000000 36 H 7.860465 8.791732 8.575354 5.232212 5.211303 37 H 9.129050 8.388671 9.262143 5.634203 6.806496 38 H 11.023180 9.118581 10.880927 7.019105 8.931714 39 H 9.438537 7.378279 9.491216 5.013404 8.081852 40 H 7.131186 6.475614 7.588426 2.757694 5.632774 41 H 3.363394 5.280739 4.246599 3.182432 4.521080 42 H 3.383813 7.972792 4.844618 6.933304 6.052141 43 H 2.132467 7.990613 4.104385 6.554245 4.562396 44 H 2.799275 5.158581 2.679494 3.644384 2.562177 45 H 4.098629 4.601341 3.784799 2.558914 3.028498 46 H 4.242481 7.413637 6.256957 2.654880 3.060090 47 H 4.429262 8.595244 6.840401 3.883496 2.514430 48 H 3.070035 7.888291 5.749626 3.755753 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316959 0.000000 38 H 4.708647 2.456096 0.000000 39 H 6.282620 4.951592 4.297981 0.000000 40 H 4.744280 4.292190 4.950895 2.470333 0.000000 41 H 8.222064 8.816189 10.101193 7.353729 5.458292 42 H 11.090891 12.233697 13.911003 11.584818 9.504048 43 H 9.722466 11.144712 13.113676 11.542270 9.239827 44 H 6.056753 7.088032 9.033715 8.287304 6.107927 45 H 4.864014 5.513168 7.319418 6.656556 4.598616 46 H 5.799468 6.885691 8.469021 6.399302 4.061652 47 H 5.351890 6.962892 8.869225 7.554637 5.163763 48 H 6.692018 8.110934 9.929660 8.105548 5.719734 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973419 4.512973 0.000000 45 H 4.571468 7.186705 6.069027 1.770218 0.000000 46 H 3.490849 6.387829 6.051263 4.763356 4.411026 47 H 4.893590 6.870736 5.983910 4.909990 4.828804 48 H 3.557784 5.132197 4.545768 4.418211 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724505 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599144116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000000 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2812 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000191 0.000000676 0.000000222 2 9 0.000000378 0.000001065 0.000000622 3 9 -0.000000271 0.000000411 -0.000000076 4 8 -0.000000060 -0.000000036 -0.000000099 5 7 0.000000596 -0.000000038 0.000000306 6 7 0.000000756 -0.000000577 0.000000301 7 7 0.000000938 -0.000000457 0.000000538 8 7 -0.000000302 0.000000144 -0.000000093 9 7 -0.000000476 -0.000002014 -0.000001060 10 6 0.000000931 -0.000000766 0.000000251 11 6 0.000000806 -0.000000096 0.000000575 12 6 0.000000446 0.000000102 0.000000347 13 6 -0.000000032 0.000000382 0.000000163 14 6 -0.000000138 0.000000649 0.000000120 15 6 -0.000000557 0.000000812 -0.000000064 16 6 0.000000135 0.000000304 0.000000185 17 6 -0.000000113 0.000000135 -0.000000001 18 6 -0.000000106 -0.000000044 -0.000000306 19 6 -0.000000511 -0.000001669 -0.000000993 20 6 -0.000000260 -0.000000519 -0.000000311 21 6 -0.000000109 -0.000000690 -0.000000318 22 6 -0.000000130 -0.000001153 -0.000000556 23 6 -0.000000370 -0.000001281 -0.000000710 24 6 -0.000000477 -0.000001068 -0.000000668 25 6 -0.000000382 -0.000000764 -0.000000550 26 6 0.000000026 0.000000542 0.000000232 27 6 -0.000000072 0.000000367 -0.000000009 28 6 -0.000000253 0.000000623 0.000000199 29 6 0.000000049 0.000000932 0.000000332 30 6 0.000000218 0.000001107 0.000000491 31 6 0.000000108 0.000000925 0.000000476 32 1 0.000000929 -0.000001079 0.000000208 33 1 0.000000882 0.000000232 0.000000697 34 1 -0.000000166 -0.000000160 -0.000000116 35 1 -0.000000035 0.000000890 0.000000314 36 1 -0.000000070 0.000000168 0.000000044 37 1 -0.000000008 -0.000000552 -0.000000173 38 1 -0.000000118 -0.000001246 -0.000000512 39 1 -0.000000604 -0.000001248 -0.000000889 40 1 -0.000000484 -0.000000550 -0.000000552 41 1 -0.000000267 0.000000109 -0.000000139 42 1 -0.000000018 0.000001094 0.000000408 43 1 0.000000286 0.000001391 0.000000709 44 1 0.000000604 0.000000453 0.000000546 45 1 0.000000461 0.000000008 0.000000331 46 1 -0.000000699 0.000000531 -0.000000278 47 1 -0.000000695 0.000000984 -0.000000103 48 1 -0.000000575 0.000000970 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000594 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 0.000000077 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= 2.18D-11 DEPred=-7.50D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00266 0.00313 0.00382 0.00787 Eigenvalues --- 0.00911 0.01014 0.01431 0.01470 0.01644 Eigenvalues --- 0.01817 0.01893 0.02027 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02229 Eigenvalues --- 0.02237 0.02240 0.02260 0.02261 0.02267 Eigenvalues --- 0.02279 0.02298 0.02300 0.02337 0.02452 Eigenvalues --- 0.02515 0.02523 0.02966 0.03244 0.04373 Eigenvalues --- 0.04676 0.04961 0.05172 0.05423 0.05524 Eigenvalues --- 0.05609 0.05976 0.06720 0.06735 0.07111 Eigenvalues --- 0.07435 0.08421 0.08537 0.09523 0.12754 Eigenvalues --- 0.15207 0.15793 0.15795 0.15987 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16028 0.16084 0.16265 0.17216 0.17382 Eigenvalues --- 0.18733 0.19444 0.20835 0.22037 0.22300 Eigenvalues --- 0.22737 0.23006 0.23321 0.23374 0.23696 Eigenvalues --- 0.24150 0.24402 0.24571 0.24907 0.24996 Eigenvalues --- 0.25028 0.25169 0.25745 0.25887 0.26410 Eigenvalues --- 0.27732 0.29180 0.29601 0.30251 0.30433 Eigenvalues --- 0.31971 0.33051 0.33990 0.34545 0.34665 Eigenvalues --- 0.34712 0.34867 0.34948 0.35063 0.35491 Eigenvalues --- 0.35533 0.35569 0.35593 0.35610 0.35701 Eigenvalues --- 0.35792 0.35931 0.36051 0.36273 0.36381 Eigenvalues --- 0.38805 0.40528 0.40632 0.42402 0.42771 Eigenvalues --- 0.43313 0.43742 0.46091 0.46137 0.46786 Eigenvalues --- 0.46949 0.47111 0.47271 0.47491 0.47783 Eigenvalues --- 0.48295 0.48632 0.49773 0.51848 0.52013 Eigenvalues --- 0.52667 0.53113 0.54048 0.55957 0.60077 Eigenvalues --- 0.65447 0.66969 1.31186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.51835302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40002 0.59998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 0.00000 -0.00000 -0.00000 -0.00000 1.86312 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 -0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 -0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 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 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.483419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977874 7.926473 6.673229 2 9 0 -1.990525 10.818655 2.821735 3 9 0 2.366520 9.377862 -0.055820 4 8 0 1.084622 8.418814 4.468706 5 7 0 1.125993 11.196790 5.089691 6 7 0 2.141793 10.917959 5.937976 7 7 0 2.704267 12.620392 4.567938 8 7 0 -0.492098 7.381572 6.489916 9 7 0 3.768868 4.254709 11.990712 10 6 0 3.060061 11.794885 5.586354 11 6 0 1.482615 12.211051 4.283771 12 6 0 -0.101977 10.427937 5.115408 13 6 0 -0.055173 9.191400 4.179111 14 6 0 -1.350964 8.338836 4.373504 15 6 0 -1.368135 7.117324 3.443828 16 6 0 -1.477972 7.879395 5.803050 17 6 0 -2.193698 7.229023 8.034001 18 6 0 -0.874362 7.013057 7.765470 19 6 0 2.985226 4.722689 11.279083 20 6 0 0.121163 6.430271 8.682388 21 6 0 -0.114435 6.371742 10.060253 22 6 0 0.818160 5.810393 10.914302 23 6 0 2.013885 5.302203 10.397575 24 6 0 2.264515 5.362400 9.024155 25 6 0 1.322694 5.922925 8.178244 26 6 0 0.069152 9.649634 2.729420 27 6 0 1.178344 9.295805 1.965436 28 6 0 1.282423 9.735497 0.657641 29 6 0 0.319165 10.525738 0.057526 30 6 0 -0.792655 10.886007 0.808251 31 6 0 -0.894032 10.445739 2.114480 32 1 0 4.017844 11.846109 6.085036 33 1 0 0.829225 12.615797 3.524511 34 1 0 0.914570 7.975139 5.322588 35 1 0 -2.207737 8.973983 4.140195 36 1 0 -2.743946 7.003328 8.934638 37 1 0 -1.027557 6.782563 10.475275 38 1 0 0.628799 5.771106 11.980549 39 1 0 3.191897 4.968307 8.625152 40 1 0 1.511596 5.964304 7.112828 41 1 0 1.953750 8.678781 2.398059 42 1 0 0.439335 10.848493 -0.969367 43 1 0 -1.581469 11.502735 0.394710 44 1 0 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6.332018 9.531962 4.987415 5.952519 18 C 2.540095 6.337895 8.790233 4.084412 5.353956 19 C 8.187593 11.551867 12.269208 7.978400 9.147640 20 C 3.984893 7.620000 9.491375 4.757906 6.052840 21 C 4.699830 8.700051 10.840979 6.074013 7.037488 22 C 6.072427 9.922753 11.639064 6.958488 7.939403 23 C 6.758343 10.191167 11.225364 6.762269 7.981738 24 C 6.291579 9.292260 9.928760 5.611232 7.128559 25 C 4.977365 7.977329 8.990326 4.477366 6.114860 26 C 5.273261 2.370106 3.620679 2.360342 3.013550 27 C 6.427482 3.618570 2.346055 2.654102 3.657520 28 C 7.590125 4.070470 1.346178 4.036954 4.669359 29 C 7.835443 3.614045 2.349921 4.948086 5.140424 30 C 6.923293 2.343832 3.605760 4.796888 4.701970 31 C 5.609928 1.357046 4.059773 3.683189 3.673752 32 H 8.040496 6.914137 6.821233 4.791937 3.126520 33 H 6.811621 3.416812 5.066189 4.309455 2.133410 34 H 4.120403 4.772780 5.744829 0.977179 3.236971 35 H 2.847217 2.277791 6.220409 3.354961 4.117787 36 H 2.453750 7.245132 10.610542 6.050296 6.880783 37 H 4.423553 8.705976 11.364827 6.574001 7.288875 38 H 6.769146 10.780653 12.684736 7.977839 8.784598 39 H 7.115253 9.734666 9.771627 5.798504 7.453956 40 H 4.919217 7.364988 7.985786 3.632947 5.623227 41 H 6.569928 4.507313 2.584688 2.260652 3.777624 42 H 8.867062 4.503062 2.590631 5.991024 6.107781 43 H 7.359307 2.554553 4.506071 5.763337 5.428332 44 H 4.184209 2.295578 6.143212 3.359157 2.073844 45 H 3.537472 3.824168 6.767020 2.722678 2.043849 46 H 4.194084 4.642666 5.468912 2.622217 5.180109 47 H 3.433997 4.388661 6.570154 3.939315 5.960975 48 H 4.592941 3.472676 4.882130 3.366125 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430862 0.000000 9 N 9.147781 11.234572 7.628359 0.000000 10 C 1.317518 1.358390 5.736863 9.918289 0.000000 11 C 2.200682 1.319373 5.664843 11.310494 2.087643 12 C 2.439517 3.602998 3.364790 10.018084 3.476899 13 C 3.301708 4.418562 2.967524 10.000766 4.296877 14 C 4.615062 5.900375 2.476531 10.045628 5.733448 15 C 5.743274 6.937712 3.180553 10.374613 6.788145 16 C 4.727978 6.441559 1.300600 8.885654 5.997647 17 C 6.066140 8.066630 2.302805 7.749472 7.378351 18 C 5.261672 7.380583 1.381654 6.857167 6.564611 19 C 8.223149 10.367841 6.488263 1.157375 9.079027 20 C 5.635077 7.868846 2.467386 5.383664 6.855774 21 C 6.538488 8.783862 3.729570 4.825821 7.713863 22 C 7.252796 9.497885 4.874481 3.505067 8.320294 23 C 7.172245 9.381747 5.086602 2.591389 8.148451 24 C 6.356398 8.528171 4.254214 3.505784 7.336773 25 C 5.535349 7.732989 2.876034 4.827176 6.649530 26 C 4.024838 4.376001 4.427239 11.338636 4.659368 27 C 4.397805 4.489359 5.188987 11.516493 4.785113 28 C 5.478930 5.063071 6.534931 12.831989 5.629679 29 C 6.168914 5.515442 7.205524 13.914998 6.300094 30 C 5.909829 5.419576 6.682269 13.777846 6.204816 31 C 4.904931 4.867888 5.356782 12.554340 5.432215 32 H 2.098250 2.150949 6.358899 9.621245 1.081043 33 H 3.229598 2.145821 6.159273 12.256666 3.146701 34 H 3.247302 5.034967 1.921898 8.151840 4.388982 35 H 5.092099 6.132459 3.316682 10.937183 6.148053 36 H 6.940804 8.961167 3.345228 7.701379 8.237507 37 H 6.908933 9.105130 4.065539 5.629591 8.107622 38 H 8.080342 10.303741 5.830699 3.487062 9.114970 39 H 6.612261 8.674859 4.894374 3.488425 7.473543 40 H 5.129924 7.225125 2.532085 5.640190 6.222824 41 H 4.192886 4.561574 4.940468 10.718492 4.593393 42 H 7.114392 6.239494 8.278165 14.917353 7.123295 43 H 6.703166 6.085435 7.437893 14.684252 6.970102 44 H 3.265670 3.955740 4.074328 10.945514 4.121022 45 H 2.526171 4.182536 2.756128 9.189983 3.750472 46 H 5.640567 6.967657 3.005557 9.657156 6.670421 47 H 6.641360 7.925724 3.474121 10.553502 7.747652 48 H 6.090960 6.952283 4.187126 11.338825 6.994992 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390286 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897316 3.918864 2.562479 1.535149 0.000000 16 C 5.462283 2.976790 2.526438 1.506924 2.481681 17 C 7.238792 4.809006 4.825390 3.916775 4.665160 18 C 6.685560 4.390993 4.275303 3.672911 4.351008 19 C 10.357018 8.948272 8.923172 8.919982 9.277782 20 C 7.390454 5.362320 5.285303 4.937232 5.489313 21 C 8.367547 6.395652 6.522408 6.143092 6.775303 22 C 9.239798 7.469641 7.586613 7.340311 7.892777 23 C 9.240835 7.658414 7.620770 7.538752 7.942752 24 C 8.365802 6.821895 6.596714 6.599955 6.885924 25 C 7.398177 5.630789 5.345512 5.240336 5.575109 26 C 3.312815 2.515548 1.525465 2.537308 2.998128 27 C 3.737100 3.583750 2.536301 3.621046 3.662782 28 C 4.395141 4.718869 3.806043 4.763720 4.652218 29 C 4.696279 5.076327 4.348339 5.118548 5.092279 30 C 4.360256 4.386167 3.844252 4.417105 4.634697 31 C 3.670231 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222020 6.637349 7.638465 33 H 1.080377 2.860913 3.596827 4.875081 5.921833 34 H 4.398269 2.663177 1.930604 2.483078 3.078364 35 H 4.911000 2.738475 2.163866 1.091745 2.153379 36 H 8.161787 5.770136 5.884912 4.952568 5.661699 37 H 8.608378 6.547795 6.810998 6.305410 7.047645 38 H 10.071856 8.327681 8.545680 8.269210 8.869929 39 H 8.615485 7.278425 6.938678 7.076338 7.228989 40 H 6.857569 5.149497 4.634178 4.619150 4.804567 41 H 4.031726 3.830085 2.733258 3.865110 3.816635 42 H 5.526341 6.123265 5.431144 6.168453 6.055152 43 H 5.001511 5.062516 4.689727 5.088633 5.345509 44 H 2.721189 1.089682 2.184855 2.813652 4.225616 45 H 3.297901 1.089290 2.176762 2.737402 4.183098 46 H 6.078108 4.222279 2.783731 2.169243 1.091266 47 H 6.848147 4.710951 3.512017 2.171325 1.091859 48 H 5.883796 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027204 2.500960 3.716560 1.399087 22 C 5.973097 4.402265 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933594 3.763178 2.452215 2.418907 25 C 4.160895 3.753893 2.487132 3.717497 1.398299 26 C 3.869696 6.254473 5.762254 10.289559 6.767927 27 C 4.877449 7.243599 6.562388 10.531962 7.378778 28 C 6.127000 8.530916 7.911045 11.867722 8.756119 29 C 6.576007 8.989269 8.554287 12.911491 9.549885 30 C 5.870041 8.218754 7.962996 12.723883 9.093441 31 C 4.531298 6.861277 6.611913 11.480065 7.764794 32 H 6.783681 7.981178 7.079260 8.876235 7.159725 33 H 5.740070 7.647934 7.230397 11.273105 8.084911 34 H 2.442185 4.191632 3.177036 7.095483 3.782112 35 H 2.120322 4.266943 4.331944 9.798168 5.703136 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820332 2.742085 2.723901 4.581660 2.158265 38 H 6.858925 5.066286 4.644225 2.672822 3.401478 39 H 6.184365 5.870684 4.631902 2.673273 3.401473 40 H 3.784258 4.022099 2.686749 4.590302 2.148010 41 H 4.899969 7.146116 6.291420 9.776871 6.921486 42 H 7.639191 10.054554 9.629836 13.929521 10.619713 43 H 6.510718 8.774862 8.659406 13.612248 9.864809 44 H 3.388147 5.161099 5.010938 9.859710 6.123460 45 H 2.569072 3.955551 3.546957 8.106644 4.479238 46 H 2.769366 4.791865 4.198412 8.597280 5.102265 47 H 2.685192 4.464877 4.392061 9.447339 5.587807 48 H 3.436920 5.698836 5.407260 10.257742 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032397 9.071553 9.026780 7.926140 6.719331 27 C 8.703303 9.610412 9.367387 8.153340 7.070794 28 C 10.083411 10.991864 10.726390 9.491419 8.431891 29 C 10.839660 11.847069 11.707860 10.528289 9.388238 30 C 10.316884 11.423171 11.445989 10.361351 9.133656 31 C 8.963288 10.092319 10.174557 9.141136 7.882827 32 H 7.927595 8.365981 8.089286 7.331512 6.835895 33 H 9.088160 10.046027 10.105993 9.215092 8.166718 34 H 5.106389 5.996889 5.840254 4.727616 3.540186 35 H 6.797107 8.065536 8.393978 7.543052 6.170797 36 H 2.929204 4.246264 5.260320 5.271180 4.275156 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140641 1.082823 41 H 8.264928 9.057793 8.683153 7.416206 6.434556 42 H 11.916395 12.913076 12.745505 11.545518 10.426904 43 H 11.040924 12.199294 12.305709 11.267769 10.007589 44 H 7.077498 8.229762 8.540714 7.772488 6.543892 45 H 5.410114 6.503500 6.798529 6.086638 4.905079 46 H 6.455396 7.444986 7.325240 6.172108 4.940523 47 H 6.782292 7.941013 8.096685 7.135010 5.821069 48 H 7.837357 8.942376 8.944900 7.837907 6.554795 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628217 5.615862 6.433803 7.194058 7.204661 33 H 3.163543 3.684420 4.089066 4.080256 3.605653 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762430 4.037164 4.988919 5.045925 4.093915 36 H 7.308980 8.319229 9.601306 10.029612 9.215253 37 H 8.331935 9.143289 10.509128 11.151435 10.504512 38 H 10.046869 10.631462 12.014652 12.839815 12.369437 39 H 8.150216 8.193501 9.479105 10.608574 10.582994 40 H 5.905639 6.140488 7.479562 8.485626 8.323486 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739236 3.987079 4.919321 4.974339 4.039215 45 H 3.460954 4.488627 5.708052 6.128959 5.423098 46 H 3.319659 3.649161 4.728188 5.434030 5.217848 47 H 4.008036 4.724407 5.634201 5.957535 5.405630 48 H 2.672066 3.194745 3.927620 4.237062 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469379 0.000000 33 H 3.109172 4.161250 0.000000 34 H 4.434734 5.019566 4.977557 0.000000 35 H 2.827616 7.126666 4.781738 3.484902 0.000000 36 H 7.860466 8.791732 8.575362 5.232214 5.211303 37 H 9.129052 8.388668 9.262148 5.634206 6.806496 38 H 11.023181 9.118572 10.880926 7.019107 8.931713 39 H 9.438535 7.378248 9.491200 5.013401 8.081852 40 H 7.131184 6.475589 7.588413 2.757690 5.632775 41 H 3.363394 5.280743 4.246593 3.182433 4.521080 42 H 3.383813 7.972801 4.844617 6.933304 6.052140 43 H 2.132467 7.990620 4.104388 6.554245 4.562396 44 H 2.799273 5.158581 2.679495 3.644384 2.562179 45 H 4.098628 4.601341 3.784800 2.558914 3.028496 46 H 4.242481 7.413633 6.256954 2.654882 3.060090 47 H 4.429262 8.595241 6.840402 3.883497 2.514431 48 H 3.070035 7.888291 5.749626 3.755755 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316958 0.000000 38 H 4.708647 2.456096 0.000000 39 H 6.282620 4.951592 4.297981 0.000000 40 H 4.744280 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816193 10.101197 7.353728 5.458290 42 H 11.090892 12.233699 13.911005 11.584817 9.504047 43 H 9.722468 11.144713 13.113676 11.542268 9.239825 44 H 6.056762 7.088037 9.033717 8.287298 6.107922 45 H 4.864020 5.513172 7.319419 6.656549 4.598609 46 H 5.799465 6.885692 8.469023 6.399310 4.061659 47 H 5.351884 6.962890 8.869225 7.554645 5.163770 48 H 6.692015 8.110934 9.929661 8.105555 5.719740 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973417 4.512971 0.000000 45 H 4.571470 7.186705 6.069025 1.770219 0.000000 46 H 3.490846 6.387828 6.051263 4.763357 4.411026 47 H 4.893588 6.870735 5.983911 4.909992 4.828802 48 H 3.557782 5.132196 4.545768 4.418212 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599759375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2818 2731. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000225 0.000000714 0.000000228 2 9 0.000000357 0.000001054 0.000000596 3 9 -0.000000284 0.000000436 -0.000000049 4 8 -0.000000092 -0.000000011 -0.000000141 5 7 0.000000640 -0.000000106 0.000000387 6 7 0.000000719 -0.000000653 0.000000165 7 7 0.000000967 -0.000000397 0.000000588 8 7 -0.000000359 0.000000012 -0.000000033 9 7 -0.000000498 -0.000002038 -0.000001088 10 6 0.000000875 -0.000000715 0.000000248 11 6 0.000000810 -0.000000116 0.000000578 12 6 0.000000498 0.000000163 0.000000384 13 6 -0.000000011 0.000000369 0.000000182 14 6 -0.000000170 0.000000622 0.000000071 15 6 -0.000000552 0.000000802 -0.000000076 16 6 0.000000186 0.000000273 0.000000221 17 6 -0.000000088 0.000000204 0.000000076 18 6 -0.000000025 -0.000000008 -0.000000482 19 6 -0.000000437 -0.000001688 -0.000000913 20 6 -0.000000268 -0.000000512 -0.000000292 21 6 -0.000000120 -0.000000673 -0.000000349 22 6 -0.000000161 -0.000001092 -0.000000526 23 6 -0.000000370 -0.000001297 -0.000000733 24 6 -0.000000488 -0.000001124 -0.000000717 25 6 -0.000000417 -0.000000733 -0.000000554 26 6 0.000000084 0.000000511 0.000000238 27 6 -0.000000072 0.000000386 -0.000000017 28 6 -0.000000221 0.000000612 0.000000181 29 6 0.000000046 0.000000925 0.000000352 30 6 0.000000209 0.000001097 0.000000468 31 6 0.000000078 0.000000949 0.000000492 32 1 0.000000913 -0.000001073 0.000000211 33 1 0.000000858 0.000000236 0.000000682 34 1 -0.000000185 -0.000000163 -0.000000104 35 1 -0.000000025 0.000000906 0.000000311 36 1 -0.000000077 0.000000194 0.000000052 37 1 0.000000023 -0.000000522 -0.000000171 38 1 -0.000000098 -0.000001222 -0.000000498 39 1 -0.000000620 -0.000001290 -0.000000888 40 1 -0.000000506 -0.000000581 -0.000000544 41 1 -0.000000253 0.000000116 -0.000000124 42 1 -0.000000015 0.000001095 0.000000407 43 1 0.000000282 0.000001381 0.000000706 44 1 0.000000600 0.000000426 0.000000553 45 1 0.000000469 0.000000033 0.000000342 46 1 -0.000000702 0.000000532 -0.000000271 47 1 -0.000000700 0.000000988 -0.000000105 48 1 -0.000000574 0.000000975 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000047 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= -2.68D-11 DEPred=-7.48D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00294 0.00364 0.00388 0.00725 Eigenvalues --- 0.00894 0.00991 0.01446 0.01480 0.01641 Eigenvalues --- 0.01817 0.01895 0.02039 0.02116 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02228 Eigenvalues --- 0.02239 0.02240 0.02258 0.02261 0.02266 Eigenvalues --- 0.02280 0.02300 0.02301 0.02334 0.02460 Eigenvalues --- 0.02515 0.02525 0.02959 0.03244 0.04387 Eigenvalues --- 0.04666 0.04905 0.05170 0.05403 0.05522 Eigenvalues --- 0.05610 0.05991 0.06639 0.06731 0.07027 Eigenvalues --- 0.07505 0.08412 0.08547 0.09527 0.12726 Eigenvalues --- 0.15123 0.15776 0.15793 0.15986 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16028 0.16085 0.16267 0.17172 0.17265 Eigenvalues --- 0.18745 0.19440 0.21003 0.22037 0.22289 Eigenvalues --- 0.22938 0.23021 0.23336 0.23368 0.23719 Eigenvalues --- 0.24123 0.24384 0.24576 0.24882 0.24994 Eigenvalues --- 0.25015 0.25163 0.25758 0.25904 0.26418 Eigenvalues --- 0.27631 0.29147 0.29616 0.30223 0.30435 Eigenvalues --- 0.31940 0.33059 0.34011 0.34543 0.34662 Eigenvalues --- 0.34710 0.34854 0.34943 0.35070 0.35490 Eigenvalues --- 0.35533 0.35569 0.35593 0.35609 0.35705 Eigenvalues --- 0.35794 0.35935 0.36045 0.36276 0.36375 Eigenvalues --- 0.38816 0.40553 0.40695 0.42396 0.42767 Eigenvalues --- 0.43305 0.43727 0.45988 0.46109 0.46802 Eigenvalues --- 0.46956 0.47209 0.47267 0.47493 0.47827 Eigenvalues --- 0.48265 0.48629 0.49877 0.51993 0.52023 Eigenvalues --- 0.52676 0.53140 0.54068 0.55953 0.60059 Eigenvalues --- 0.65378 0.66956 1.31176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.92632902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38811860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 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0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.205616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977867 7.926491 6.673235 2 9 0 -1.990515 10.818655 2.821740 3 9 0 2.366528 9.377860 -0.055818 4 8 0 1.084628 8.418801 4.468704 5 7 0 1.125996 11.196797 5.089675 6 7 0 2.141833 10.917955 5.937912 7 7 0 2.704222 12.620451 4.567917 8 7 0 -0.492097 7.381565 6.489919 9 7 0 3.768848 4.254680 11.990721 10 6 0 3.060070 11.794912 5.586288 11 6 0 1.482567 12.211096 4.283780 12 6 0 -0.101963 10.427928 5.115414 13 6 0 -0.055164 9.191392 4.179113 14 6 0 -1.350957 8.338832 4.373506 15 6 0 -1.368131 7.117320 3.443832 16 6 0 -1.477967 7.879395 5.803053 17 6 0 -2.193695 7.229040 8.034009 18 6 0 -0.874361 7.013059 7.765475 19 6 0 2.985209 4.722666 11.279091 20 6 0 0.121159 6.430266 8.682394 21 6 0 -0.114444 6.371729 10.060257 22 6 0 0.818146 5.810374 10.914307 23 6 0 2.013873 5.302187 10.397582 24 6 0 2.264510 5.362392 9.024164 25 6 0 1.322693 5.922923 8.178252 26 6 0 0.069161 9.649630 2.729422 27 6 0 1.178352 9.295801 1.965438 28 6 0 1.282432 9.735495 0.657644 29 6 0 0.319174 10.525736 0.057530 30 6 0 -0.792646 10.886006 0.808256 31 6 0 -0.894023 10.445737 2.114484 32 1 0 4.017870 11.846136 6.084935 33 1 0 0.829139 12.615858 3.524561 34 1 0 0.914576 7.975125 5.322585 35 1 0 -2.207729 8.973982 4.140196 36 1 0 -2.743943 7.003354 8.934648 37 1 0 -1.027568 6.782546 10.475278 38 1 0 0.628780 5.771080 11.980552 39 1 0 3.191893 4.968302 8.625163 40 1 0 1.511600 5.964309 7.112838 41 1 0 1.953758 8.678776 2.398060 42 1 0 0.439343 10.848493 -0.969363 43 1 0 -1.581459 11.502735 0.394716 44 1 0 -0.929572 11.081273 4.840439 45 1 0 -0.240740 10.104611 6.146316 46 1 0 -0.485571 6.499234 3.616802 47 1 0 -2.258728 6.512924 3.627407 48 1 0 -1.376578 7.427101 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916654 0.000000 3 F 8.714883 5.416646 0.000000 4 O 4.648246 4.234181 4.799412 0.000000 5 N 5.481264 3.872874 5.596745 2.846854 0.000000 6 N 5.975022 5.176551 6.192510 3.085778 1.352474 7 N 7.664969 5.323171 5.657505 4.504086 2.188566 8 N 2.551393 5.245415 7.416441 2.765363 4.374346 9 N 9.342163 12.661999 13.165582 9.006980 10.139136 10 C 7.252780 5.839881 6.177095 4.068107 2.084469 11 C 6.630445 4.017306 5.257445 3.817598 1.343657 12 C 4.117623 2.996703 5.825609 2.421326 1.449036 13 C 4.045097 2.869848 4.882008 1.407084 2.499182 14 C 2.847036 2.994416 5.875217 2.438756 3.849176 15 C 3.697979 3.804503 5.595111 2.959771 5.056837 16 C 1.734686 4.217841 7.166024 2.939105 4.277229 17 C 1.718449 6.332011 9.531965 4.987417 5.952524 18 C 2.540095 6.337892 8.790237 4.084416 5.353971 19 C 8.187593 11.551870 12.269220 7.978409 9.147673 20 C 3.984893 7.619999 9.491382 4.757912 6.052862 21 C 4.699829 8.700053 10.840988 6.074023 7.037518 22 C 6.072426 9.922756 11.639075 6.958499 7.939437 23 C 6.758343 10.191169 11.225375 6.762276 7.981769 24 C 6.291580 9.292260 9.928769 5.611236 7.128583 25 C 4.977366 7.977327 8.990333 4.477368 6.114878 26 C 5.273258 2.370106 3.620679 2.360342 3.013539 27 C 6.427481 3.618571 2.346054 2.654101 3.657511 28 C 7.590124 4.070470 1.346178 4.036953 4.669345 29 C 7.835439 3.614045 2.349921 4.948086 5.140406 30 C 6.923287 2.343832 3.605760 4.796888 4.701949 31 C 5.609922 1.357046 4.059773 3.683189 3.673735 32 H 8.040526 6.914105 6.821156 4.791946 3.126520 33 H 6.811579 3.416774 5.066291 4.309520 2.133411 34 H 4.120404 4.772780 5.744828 0.977179 3.236991 35 H 2.847216 2.277789 6.220408 3.354960 4.117783 36 H 2.453750 7.245123 10.610544 6.050297 6.880785 37 H 4.423551 8.705979 11.364837 6.574012 7.288907 38 H 6.769144 10.780657 12.684748 7.977850 8.784636 39 H 7.115254 9.734665 9.771635 5.798506 7.453976 40 H 4.919219 7.364984 7.985790 3.632943 5.623238 41 H 6.569930 4.507313 2.584688 2.260651 3.777620 42 H 8.867059 4.503062 2.590630 5.991024 6.107761 43 H 7.359299 2.554553 4.506071 5.763337 5.428310 44 H 4.184173 2.295586 6.143226 3.359158 2.073842 45 H 3.537473 3.824183 6.767013 2.722670 2.043851 46 H 4.194089 4.642669 5.468921 2.622213 5.180116 47 H 3.434007 4.388662 6.570159 3.939312 5.960977 48 H 4.592946 3.472680 4.882133 3.366119 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443912 6.430900 0.000000 9 N 9.147836 11.234659 7.628360 0.000000 10 C 1.317518 1.358390 5.736905 9.918378 0.000000 11 C 2.200682 1.319373 5.664867 11.310551 2.087643 12 C 2.439519 3.602997 3.364788 10.018084 3.476899 13 C 3.301694 4.418577 2.967526 10.000770 4.296876 14 C 4.615065 5.900384 2.476532 10.045629 5.733454 15 C 5.743266 6.937729 3.180551 10.374611 6.788148 16 C 4.728000 6.441574 1.300600 8.885654 5.997670 17 C 6.066178 8.066641 2.302805 7.749471 7.378386 18 C 5.261714 7.380616 1.381654 6.857167 6.564658 19 C 8.223204 10.367923 6.488264 1.157375 9.079113 20 C 5.635126 7.868896 2.467386 5.383664 6.855837 21 C 6.538554 8.783918 3.729572 4.825821 7.713940 22 C 7.252864 9.497952 4.874483 3.505067 8.320379 23 C 7.172300 9.381821 5.086603 2.591389 8.148532 24 C 6.356436 8.528241 4.254213 3.505784 7.336840 25 C 5.535382 7.733047 2.876032 4.827176 6.649587 26 C 4.024801 4.376001 4.427242 11.338643 4.659341 27 C 4.397753 4.489373 5.188991 11.516504 4.785079 28 C 5.478870 5.063072 6.534935 12.832000 5.629630 29 C 6.168858 5.515421 7.205526 13.915008 6.300039 30 C 5.909785 5.419542 6.682270 13.777853 6.204766 31 C 4.904897 4.867861 5.356784 12.554346 5.432177 32 H 2.098250 2.150949 6.358948 9.621357 1.081043 33 H 3.229598 2.145821 6.159289 12.256714 3.146700 34 H 3.247312 5.035018 1.921903 8.151847 4.389016 35 H 5.092102 6.132450 3.316683 10.937185 6.148051 36 H 6.940845 8.961172 3.345228 7.701379 8.237543 37 H 6.909008 9.105180 4.065543 5.629590 8.107702 38 H 8.080418 10.303811 5.830701 3.487062 9.115062 39 H 6.612285 8.674933 4.894373 3.488425 7.473604 40 H 5.129936 7.225178 2.532082 5.640190 6.222865 41 H 4.192833 4.561610 4.940473 10.718504 4.593369 42 H 7.114333 6.239469 8.278168 14.917364 7.123235 43 H 6.703126 6.085389 7.437894 14.684258 6.970049 44 H 3.265677 3.955729 4.074311 10.945503 4.121021 45 H 2.526185 4.182534 2.756125 9.189970 3.750479 46 H 5.640558 6.967690 3.005553 9.657153 6.670432 47 H 6.641360 7.925737 3.474118 10.553500 7.747660 48 H 6.090941 6.952293 4.187125 11.338824 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390307 1.551730 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897334 3.918863 2.562479 1.535149 0.000000 16 C 5.462288 2.976786 2.526438 1.506924 2.481682 17 C 7.238785 4.808994 4.825387 3.916775 4.665164 18 C 6.685575 4.390986 4.275303 3.672911 4.351009 19 C 10.357070 8.948272 8.923176 8.919984 9.277781 20 C 7.390482 5.362316 5.285304 4.937233 5.489313 21 C 8.367577 6.395654 6.522413 6.143094 6.775302 22 C 9.239837 7.469643 7.586619 7.340312 7.892775 23 C 9.240882 7.658413 7.620774 7.538753 7.942751 24 C 8.365848 6.821889 6.596714 6.599956 6.885924 25 C 7.398215 5.630780 5.345511 5.240335 5.575109 26 C 3.312831 2.515548 1.525465 2.537309 2.998131 27 C 3.737138 3.583750 2.536301 3.621047 3.662787 28 C 4.395171 4.718869 3.806043 4.763721 4.652222 29 C 4.696287 5.076328 4.348339 5.118548 5.092283 30 C 4.360244 4.386170 3.844252 4.417104 4.634700 31 C 3.670220 3.103748 2.557295 3.122662 3.615288 32 H 3.131313 4.463666 5.222014 6.637355 7.638465 33 H 1.080377 2.860909 3.596859 4.875087 5.921861 34 H 4.398315 2.663177 1.930603 2.483077 3.078359 35 H 4.910988 2.738477 2.163866 1.091745 2.153379 36 H 8.161772 5.770122 5.884908 4.952567 5.661704 37 H 8.608402 6.547801 6.811006 6.305413 7.047644 38 H 10.071895 8.327686 8.545687 8.269212 8.869927 39 H 8.615537 7.278416 6.938677 7.076338 7.228989 40 H 6.857606 5.149483 4.634172 4.619148 4.804569 41 H 4.031780 3.830083 2.733257 3.865112 3.816639 42 H 5.526347 6.123266 5.431144 6.168454 6.055156 43 H 5.001485 5.062520 4.689728 5.088633 5.345511 44 H 2.721173 1.089682 2.184854 2.813640 4.225609 45 H 3.297894 1.089290 2.176762 2.737410 4.183101 46 H 6.078141 4.222277 2.783732 2.169243 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883813 4.244583 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598302 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869696 6.254471 5.762254 10.289565 6.767930 27 C 4.877451 7.243600 6.562391 10.531972 7.378783 28 C 6.127002 8.530916 7.911048 11.867732 8.756124 29 C 6.576008 8.989267 8.554289 12.911499 9.549888 30 C 5.870041 8.218750 7.962996 12.723889 9.093443 31 C 4.531297 6.861273 6.611911 11.480070 7.764795 32 H 6.783710 7.981229 7.079321 8.876344 7.159804 33 H 5.740065 7.647905 7.230396 11.273148 8.084925 34 H 2.442186 4.191635 3.177040 7.095490 3.782118 35 H 2.120322 4.266942 4.331944 9.798169 5.703137 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820334 2.742080 2.723901 4.581660 2.158266 38 H 6.858926 5.066283 4.644224 2.672822 3.401479 39 H 6.184364 5.870686 4.631902 2.673273 3.401473 40 H 3.784257 4.022102 2.686750 4.590302 2.148010 41 H 4.899972 7.146119 6.291425 9.776882 6.921493 42 H 7.639191 10.054553 9.629838 13.929531 10.619716 43 H 6.510716 8.774856 8.659404 13.612253 9.864809 44 H 3.388125 5.161065 5.010913 9.859697 6.123440 45 H 2.569075 3.955544 3.546949 8.106631 4.479226 46 H 2.769366 4.791870 4.198412 8.597278 5.102264 47 H 2.685194 4.464884 4.392063 9.447337 5.587807 48 H 3.436920 5.698840 5.407261 10.257741 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032403 9.071560 9.026785 7.926142 6.719333 27 C 8.703311 9.610421 9.367396 8.153346 7.070798 28 C 10.083419 10.991873 10.726399 9.491426 8.431896 29 C 10.839666 11.847076 11.707867 10.528294 9.388241 30 C 10.316889 11.423176 11.445993 10.361354 9.133657 31 C 8.963292 10.092324 10.174561 9.141138 7.882826 32 H 7.927695 8.366092 8.089388 7.331594 6.835964 33 H 9.088170 10.046048 10.106028 9.215133 8.166750 34 H 5.106398 5.996899 5.840261 4.727619 3.540187 35 H 6.797109 8.065538 8.393979 7.543052 6.170797 36 H 2.929200 4.246261 5.260320 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264938 9.057804 8.683164 7.416213 6.434562 42 H 11.916401 12.913084 12.745513 11.545523 10.426907 43 H 11.040926 12.199298 12.305712 11.267771 10.007589 44 H 7.077481 8.229748 8.540699 7.772471 6.543872 45 H 5.410111 6.503495 6.798516 6.086618 4.905058 46 H 6.455393 7.444983 7.325239 6.172107 4.940523 47 H 6.782290 7.941010 8.096683 7.135011 5.821071 48 H 7.837356 8.942375 8.944899 7.837907 6.554795 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628180 5.615811 6.433734 7.193986 7.204600 33 H 3.163592 3.684507 4.089154 4.080315 3.605674 34 H 3.200498 3.617208 4.999590 5.880555 5.636222 35 H 2.762428 4.037163 4.988917 5.045923 4.093913 36 H 7.308977 8.319230 9.601306 10.029610 9.215247 37 H 8.331943 9.143298 10.509137 11.151442 10.504517 38 H 10.046877 10.631472 12.014662 12.839824 12.369444 39 H 8.150218 8.193505 9.479111 10.608578 10.582996 40 H 5.905637 6.140489 7.479565 8.485627 8.323485 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987090 4.919335 4.974355 4.039230 45 H 3.460955 4.488622 5.708049 6.128961 5.423105 46 H 3.319664 3.649168 4.728196 5.434037 5.217854 47 H 4.008038 4.724411 5.634205 5.957538 5.405632 48 H 2.672068 3.194747 3.927624 4.237066 3.851077 31 32 33 34 35 31 C 0.000000 32 H 6.469335 0.000000 33 H 3.109184 4.161249 0.000000 34 H 4.434734 5.019596 4.977609 0.000000 35 H 2.827613 7.126666 4.781719 3.484902 0.000000 36 H 7.860460 8.791787 8.575322 5.232217 5.211301 37 H 9.129057 8.388772 9.262146 5.634218 6.806499 38 H 11.023187 9.118692 10.880943 7.019119 8.931716 39 H 9.438535 7.378320 9.491252 5.013401 8.081851 40 H 7.131182 6.475636 7.588450 2.757684 5.632773 41 H 3.363394 5.280700 4.246691 3.182432 4.521079 42 H 3.383813 7.972720 4.844674 6.933303 6.052138 43 H 2.132467 7.990558 4.104383 6.554244 4.562393 44 H 2.799286 5.158582 2.679468 3.644379 2.562167 45 H 4.098636 4.601352 3.784786 2.558905 3.028512 46 H 4.242485 7.413638 6.257001 2.654875 3.060090 47 H 4.429263 8.595248 6.840417 3.883493 2.514430 48 H 3.070039 7.888276 5.749659 3.755749 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316946 0.000000 38 H 4.708641 2.456096 0.000000 39 H 6.282624 4.951592 4.297981 0.000000 40 H 4.744286 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816204 10.101209 7.353735 5.458293 42 H 11.090889 12.233706 13.911014 11.584822 9.504049 43 H 9.722460 11.144717 13.113682 11.542269 9.239824 44 H 6.056724 7.088022 9.033705 8.287281 6.107899 45 H 4.864012 5.513177 7.319417 6.656524 4.598582 46 H 5.799470 6.885689 8.469020 6.399310 4.061662 47 H 5.351893 6.962886 8.869221 7.554647 5.163776 48 H 6.692019 8.110933 9.929660 8.105554 5.719741 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973434 4.512986 0.000000 45 H 4.571460 7.186707 6.069035 1.770218 0.000000 46 H 3.490854 6.387835 6.051268 4.763350 4.411023 47 H 4.893592 6.870738 5.983912 4.909981 4.828808 48 H 3.557784 5.132200 4.545772 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724503 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591123115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000012 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3157 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000073 0.000000621 0.000000157 2 9 0.000000447 0.000001043 0.000000634 3 9 -0.000000255 0.000000403 -0.000000102 4 8 -0.000000028 -0.000000186 0.000000105 5 7 0.000000474 0.000000114 0.000000295 6 7 0.000000707 -0.000000330 0.000000428 7 7 0.000001050 -0.000000519 0.000000530 8 7 -0.000000177 0.000000169 -0.000000160 9 7 -0.000000513 -0.000001977 -0.000001100 10 6 0.000000997 -0.000000877 0.000000282 11 6 0.000000832 -0.000000199 0.000000488 12 6 0.000000359 -0.000000121 0.000000295 13 6 -0.000000048 0.000000603 -0.000000004 14 6 -0.000000198 0.000000544 0.000000215 15 6 -0.000000509 0.000000852 -0.000000048 16 6 -0.000000217 0.000000527 -0.000000088 17 6 -0.000000201 0.000000132 -0.000000023 18 6 -0.000000189 -0.000000106 -0.000000011 19 6 -0.000000371 -0.000001769 -0.000000876 20 6 -0.000000218 -0.000000553 -0.000000271 21 6 -0.000000128 -0.000000684 -0.000000361 22 6 -0.000000110 -0.000001140 -0.000000546 23 6 -0.000000470 -0.000001228 -0.000000707 24 6 -0.000000477 -0.000001077 -0.000000760 25 6 -0.000000394 -0.000000779 -0.000000526 26 6 -0.000000093 0.000000548 0.000000238 27 6 -0.000000133 0.000000374 0.000000093 28 6 -0.000000192 0.000000590 0.000000224 29 6 -0.000000019 0.000000986 0.000000286 30 6 0.000000201 0.000001094 0.000000543 31 6 0.000000181 0.000000864 0.000000565 32 1 0.000000940 -0.000001035 0.000000227 33 1 0.000000871 0.000000250 0.000000655 34 1 -0.000000058 -0.000000108 -0.000000198 35 1 -0.000000044 0.000000871 0.000000332 36 1 -0.000000013 0.000000145 0.000000016 37 1 -0.000000000 -0.000000521 -0.000000175 38 1 -0.000000102 -0.000001227 -0.000000517 39 1 -0.000000601 -0.000001273 -0.000000888 40 1 -0.000000499 -0.000000557 -0.000000596 41 1 -0.000000262 0.000000118 -0.000000159 42 1 -0.000000025 0.000001099 0.000000398 43 1 0.000000290 0.000001390 0.000000690 44 1 0.000000616 0.000000507 0.000000527 45 1 0.000000511 -0.000000036 0.000000318 46 1 -0.000000727 0.000000521 -0.000000302 47 1 -0.000000709 0.000000975 -0.000000103 48 1 -0.000000570 0.000000963 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000597 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 0.000000076 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= 4.09D-12 DEPred=-2.21D-11 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00293 0.00320 0.00385 0.00761 Eigenvalues --- 0.00904 0.01004 0.01444 0.01475 0.01642 Eigenvalues --- 0.01817 0.01894 0.02028 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02229 Eigenvalues --- 0.02237 0.02240 0.02259 0.02261 0.02267 Eigenvalues --- 0.02279 0.02298 0.02301 0.02336 0.02460 Eigenvalues --- 0.02512 0.02524 0.02971 0.03244 0.04369 Eigenvalues --- 0.04674 0.04954 0.05165 0.05429 0.05528 Eigenvalues --- 0.05611 0.05980 0.06663 0.06729 0.07095 Eigenvalues --- 0.07401 0.08420 0.08536 0.09514 0.12745 Eigenvalues --- 0.15192 0.15784 0.15813 0.15988 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16031 0.16092 0.16274 0.17248 0.17332 Eigenvalues --- 0.18764 0.19435 0.20875 0.22037 0.22290 Eigenvalues --- 0.22807 0.23015 0.23318 0.23387 0.23712 Eigenvalues --- 0.24168 0.24477 0.24569 0.24887 0.25000 Eigenvalues --- 0.25023 0.25161 0.25731 0.25893 0.26434 Eigenvalues --- 0.27632 0.29171 0.29602 0.30284 0.30610 Eigenvalues --- 0.31941 0.33070 0.33977 0.34545 0.34666 Eigenvalues --- 0.34712 0.34867 0.34944 0.35067 0.35492 Eigenvalues --- 0.35533 0.35570 0.35594 0.35612 0.35709 Eigenvalues --- 0.35795 0.35935 0.36048 0.36267 0.36371 Eigenvalues --- 0.38872 0.40539 0.40672 0.42396 0.42768 Eigenvalues --- 0.43304 0.43690 0.46094 0.46168 0.46796 Eigenvalues --- 0.46946 0.47203 0.47268 0.47514 0.47817 Eigenvalues --- 0.48285 0.48640 0.49840 0.52005 0.52050 Eigenvalues --- 0.52662 0.53152 0.54084 0.55947 0.60051 Eigenvalues --- 0.65581 0.66927 1.31272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.08472662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41722701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11349 -0.00000 0.00000 -0.00001 -0.00001 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26884 0.00000 0.00000 -0.00001 -0.00001 1.26882 D6 -0.83883 -0.00000 0.00000 -0.00002 -0.00002 -0.83884 D7 -2.93752 0.00000 0.00000 -0.00002 -0.00002 -2.93754 D8 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11799 -0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D12 -3.11587 0.00000 0.00000 0.00001 0.00001 -3.11586 D13 0.03465 0.00000 0.00000 0.00001 0.00001 0.03466 D14 -1.56072 -0.00000 0.00000 -0.00002 -0.00002 -1.56073 D15 2.58009 -0.00000 0.00000 -0.00002 -0.00002 2.58007 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54032 D17 1.55079 -0.00000 0.00000 -0.00003 -0.00003 1.55076 D18 -0.59160 -0.00000 0.00000 -0.00003 -0.00003 -0.59163 D19 -2.63134 -0.00000 0.00000 -0.00003 -0.00003 -2.63137 D20 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D24 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D25 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D26 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01298 0.00000 0.00000 0.00000 0.00000 0.01298 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D30 0.92558 -0.00000 0.00000 -0.00002 -0.00002 0.92556 D31 3.04084 -0.00000 0.00000 -0.00002 -0.00002 3.04082 D32 -1.12380 -0.00000 0.00000 -0.00002 -0.00002 -1.12382 D33 3.05159 -0.00000 0.00000 -0.00002 -0.00002 3.05157 D34 -1.11634 -0.00000 0.00000 -0.00002 -0.00002 -1.11636 D35 1.00221 -0.00000 0.00000 -0.00002 -0.00002 1.00219 D36 -1.14126 0.00000 0.00000 -0.00002 -0.00002 -1.14128 D37 0.97399 0.00000 0.00000 -0.00002 -0.00002 0.97398 D38 3.09255 -0.00000 0.00000 -0.00002 -0.00002 3.09253 D39 -1.05446 0.00000 0.00000 -0.00001 -0.00001 -1.05446 D40 1.07542 -0.00000 0.00000 -0.00001 -0.00001 1.07541 D41 3.14083 0.00000 0.00000 -0.00001 -0.00001 3.14082 D42 3.11902 -0.00000 0.00000 -0.00001 -0.00001 3.11901 D43 -1.03429 -0.00000 0.00000 -0.00001 -0.00001 -1.03430 D44 1.03112 0.00000 0.00000 -0.00001 -0.00001 1.03111 D45 1.00887 0.00000 0.00000 -0.00001 -0.00001 1.00886 D46 3.13874 -0.00000 0.00000 -0.00001 -0.00001 3.13873 D47 -1.07903 0.00000 0.00000 -0.00001 -0.00001 -1.07904 D48 -0.01031 0.00000 0.00000 0.00000 0.00000 -0.01030 D49 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D50 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 D51 -1.05855 -0.00000 0.00000 0.00000 0.00000 -1.05854 D52 -2.10686 0.00000 0.00000 0.00000 0.00000 -2.10686 D53 1.05038 0.00000 0.00000 0.00000 0.00000 1.05038 D54 1.00340 0.00000 0.00000 -0.00000 -0.00000 1.00339 D55 3.09753 0.00000 0.00000 -0.00000 -0.00000 3.09752 D56 -1.09500 0.00000 0.00000 -0.00000 -0.00000 -1.09500 D57 -1.14062 -0.00000 0.00000 -0.00001 -0.00001 -1.14062 D58 0.95352 -0.00000 0.00000 -0.00001 -0.00001 0.95351 D59 3.04418 -0.00000 0.00000 -0.00001 -0.00001 3.04417 D60 3.08000 0.00000 0.00000 -0.00000 -0.00000 3.08000 D61 -1.10905 0.00000 0.00000 -0.00000 -0.00000 -1.10905 D62 0.98161 0.00000 0.00000 -0.00000 -0.00000 0.98161 D63 2.38636 0.00000 0.00000 0.00005 0.00005 2.38641 D64 -0.78650 0.00000 0.00000 0.00004 0.00004 -0.78646 D65 -1.74402 0.00000 0.00000 0.00005 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3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D87 -3.11759 0.00000 0.00000 0.00000 0.00000 -3.11759 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00604 -0.00000 0.00000 -0.00000 -0.00000 0.00604 D92 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 0.00000 0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000046 0.000004 NO Predicted change in Energy=-3.769878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926422 6.673210 2 9 0 -1.990513 10.818678 2.821753 3 9 0 2.366497 9.377845 -0.055835 4 8 0 1.084617 8.418795 4.468695 5 7 0 1.126016 11.196774 5.089690 6 7 0 2.141830 10.917921 5.937951 7 7 0 2.704290 12.620374 4.567932 8 7 0 -0.492099 7.381582 6.489921 9 7 0 3.768877 4.254768 11.990738 10 6 0 3.060098 11.794847 5.586327 11 6 0 1.482630 12.211046 4.283781 12 6 0 -0.101959 10.427928 5.115413 13 6 0 -0.055172 9.191394 4.179111 14 6 0 -1.350969 8.338844 4.373505 15 6 0 -1.368161 7.117339 3.443821 16 6 0 -1.477976 7.879390 5.803048 17 6 0 -2.193714 7.228974 8.033983 18 6 0 -0.874369 7.013043 7.765466 19 6 0 2.985232 4.722735 11.279103 20 6 0 0.121158 6.430271 8.682389 21 6 0 -0.114464 6.371703 10.060249 22 6 0 0.818134 5.810368 10.914303 23 6 0 2.013888 5.302234 10.397589 24 6 0 2.264543 5.362470 9.024175 25 6 0 1.322718 5.922980 8.178258 26 6 0 0.069151 9.649634 2.729420 27 6 0 1.178333 9.295795 1.965429 28 6 0 1.282410 9.735491 0.657634 29 6 0 0.319157 10.525745 0.057529 30 6 0 -0.792654 10.886024 0.808262 31 6 0 -0.894028 10.445752 2.114489 32 1 0 4.017890 11.846055 6.084992 33 1 0 0.829228 12.615811 3.524541 34 1 0 0.914570 7.975130 5.322583 35 1 0 -2.207738 8.974002 4.140208 36 1 0 -2.743967 7.003255 8.934611 37 1 0 -1.027609 6.782481 10.475262 38 1 0 0.628753 5.771050 11.980545 39 1 0 3.191947 4.968421 8.625182 40 1 0 1.511641 5.964390 7.112847 41 1 0 1.953735 8.678760 2.398044 42 1 0 0.439324 10.848503 -0.969364 43 1 0 -1.581464 11.502763 0.394729 44 1 0 -0.929552 11.081289 4.840433 45 1 0 -0.240751 10.104611 6.146313 46 1 0 -0.485602 6.499247 3.616777 47 1 0 -2.258760 6.512947 3.627399 48 1 0 -1.376617 7.427129 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916684 0.000000 3 F 8.714881 5.416645 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481312 3.872885 5.596760 2.846843 0.000000 6 N 5.975049 5.176562 6.192558 3.085781 1.352474 7 N 7.665022 5.323197 5.657501 4.504049 2.188566 8 N 2.551392 5.245410 7.416438 2.765356 4.374314 9 N 9.342163 12.661981 13.165580 9.006969 10.139064 10 C 7.252815 5.839901 6.177133 4.068089 2.084470 11 C 6.630507 4.017329 5.257425 3.817562 1.343656 12 C 4.117675 2.996698 5.825612 2.421327 1.449036 13 C 4.045117 2.869846 4.882009 1.407085 2.499181 14 C 2.847035 2.994417 5.875214 2.438757 3.849174 15 C 3.697945 3.804498 5.595101 2.959776 5.056836 16 C 1.734686 4.217847 7.166021 2.939105 4.277229 17 C 1.718450 6.332031 9.531964 4.987425 5.952554 18 C 2.540095 6.337897 8.790236 4.084417 5.353963 19 C 8.187593 11.551854 12.269218 7.978399 9.147606 20 C 3.984893 7.619995 9.491381 4.757909 6.052832 21 C 4.699829 8.700056 10.840997 6.074031 7.037510 22 C 6.072425 9.922753 11.639083 6.958503 7.939413 23 C 6.758343 10.191156 11.225373 6.762269 7.981711 24 C 6.291581 9.292241 9.928756 5.611215 7.128500 25 C 4.977367 7.977312 8.990320 4.477347 6.114805 26 C 5.273272 2.370106 3.620679 2.360342 3.013549 27 C 6.427487 3.618570 2.346055 2.654102 3.657522 28 C 7.590128 4.070470 1.346178 4.036954 4.669360 29 C 7.835448 3.614045 2.349921 4.948086 5.140423 30 C 6.923303 2.343832 3.605760 4.796888 4.701966 31 C 5.609942 1.357046 4.059773 3.683189 3.673748 32 H 8.040551 6.914126 6.821210 4.791932 3.126520 33 H 6.811655 3.416802 5.066232 4.309477 2.133411 34 H 4.120414 4.772780 5.744831 0.977179 3.236964 35 H 2.847220 2.277793 6.220410 3.354960 4.117783 36 H 2.453750 7.245148 10.610544 6.050307 6.880827 37 H 4.423550 8.705991 11.364853 6.574030 7.288928 38 H 6.769144 10.780658 12.684762 7.977860 8.784625 39 H 7.115255 9.734639 9.771614 5.798474 7.453868 40 H 4.919221 7.364963 7.985766 3.632904 5.623141 41 H 6.569931 4.507313 2.584688 2.260652 3.777628 42 H 8.867066 4.503062 2.590631 5.991024 6.107779 43 H 7.359318 2.554553 4.506072 5.763337 5.428327 44 H 4.184251 2.295576 6.143216 3.359158 2.073843 45 H 3.537522 3.824168 6.767021 2.722678 2.043850 46 H 4.194057 4.642662 5.468901 2.622217 5.180111 47 H 3.433951 4.388661 6.570149 3.939315 5.960975 48 H 4.592915 3.472671 4.882127 3.366129 5.265088 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443866 6.430854 0.000000 9 N 9.147738 11.234534 7.628360 0.000000 10 C 1.317518 1.358389 5.736853 9.918247 0.000000 11 C 2.200681 1.319373 5.664833 11.310459 2.087643 12 C 2.439518 3.602997 3.364774 10.018052 3.476899 13 C 3.301701 4.418565 2.967519 10.000757 4.296874 14 C 4.615060 5.900376 2.476534 10.045632 5.733447 15 C 5.743270 6.937715 3.180571 10.374645 6.788143 16 C 4.727987 6.441568 1.300600 8.885654 5.997656 17 C 6.066187 8.066669 2.302805 7.749471 7.378398 18 C 5.261686 7.380595 1.381654 6.857167 6.564627 19 C 8.223112 10.367808 6.488264 1.157375 9.078991 20 C 5.635074 7.868844 2.467387 5.383664 6.855774 21 C 6.538524 8.783895 3.729572 4.825820 7.713904 22 C 7.252816 9.497904 4.874483 3.505067 8.320319 23 C 7.172216 9.381723 5.086603 2.591389 8.148424 24 C 6.356325 8.528109 4.254213 3.505784 7.336700 25 C 5.535282 7.732935 2.876033 4.827176 6.649467 26 C 4.024826 4.376001 4.427237 11.338631 4.659358 27 C 4.397790 4.489365 5.188986 11.516496 4.785102 28 C 5.478913 5.063075 6.534931 12.831994 5.629665 29 C 6.168898 5.515440 7.205523 13.914999 6.300078 30 C 5.909816 5.419568 6.682267 13.777840 6.204802 31 C 4.904920 4.867880 5.356779 12.554332 5.432203 32 H 2.098250 2.150949 6.358890 9.621199 1.081043 33 H 3.229598 2.145821 6.159264 12.256634 3.146701 34 H 3.247286 5.034967 1.921898 8.151837 4.388973 35 H 5.092096 6.132454 3.316680 10.937180 6.148050 36 H 6.940864 8.961217 3.345228 7.701379 8.237568 37 H 6.909009 9.105197 4.065543 5.629590 8.107703 38 H 8.080385 10.303782 5.830702 3.487062 9.115020 39 H 6.612148 8.674760 4.894373 3.488425 7.473427 40 H 5.129814 7.225035 2.532083 5.640190 6.222717 41 H 4.192871 4.561586 4.940469 10.718499 4.593385 42 H 7.114376 6.239491 8.278165 14.917356 7.123279 43 H 6.703154 6.085423 7.437890 14.684244 6.970086 44 H 3.265674 3.955736 4.074311 10.945479 4.121023 45 H 2.526179 4.182537 2.756107 9.189944 3.750478 46 H 5.640562 6.967662 3.005581 9.657200 6.670420 47 H 6.641358 7.925726 3.474139 10.553540 7.747651 48 H 6.090955 6.952286 4.187143 11.338860 6.994989 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390293 1.551731 0.000000 14 C 4.799093 2.544549 1.563241 0.000000 15 C 5.897321 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976796 2.526440 1.506924 2.481680 17 C 7.238824 4.809033 4.825401 3.916775 4.665146 18 C 6.685568 4.390995 4.275306 3.672913 4.351014 19 C 10.356986 8.948243 8.923165 8.919987 9.277813 20 C 7.390448 5.362310 5.285301 4.937235 5.489329 21 C 8.367570 6.395664 6.522420 6.143097 6.775312 22 C 9.239808 7.469642 7.586621 7.340315 7.892792 23 C 9.240810 7.658389 7.620764 7.538756 7.942780 24 C 8.365747 6.821848 6.596695 6.599959 6.885961 25 C 7.398128 5.630744 5.345492 5.240338 5.575143 26 C 3.312822 2.515548 1.525465 2.537308 2.998125 27 C 3.737117 3.583752 2.536301 3.621044 3.662778 28 C 4.395157 4.718870 3.806043 4.763718 4.652212 29 C 4.696288 5.076328 4.348339 5.118546 5.092273 30 C 4.360256 4.386167 3.844252 4.417104 4.634691 31 C 3.670230 3.103745 2.557295 3.122661 3.615282 32 H 3.131314 4.463666 5.222015 6.637346 7.638461 33 H 1.080377 2.860912 3.596840 4.875085 5.921843 34 H 4.398271 2.663169 1.930603 2.483084 3.078379 35 H 4.910996 2.738472 2.163865 1.091745 2.153380 36 H 8.161827 5.770170 5.884926 4.952567 5.661681 37 H 8.608430 6.547831 6.811022 6.305415 7.047643 38 H 10.071884 8.327694 8.545694 8.269215 8.869939 39 H 8.615402 7.278359 6.938648 7.076340 7.229035 40 H 6.857491 5.149429 4.634142 4.619151 4.804613 41 H 4.031748 3.830087 2.733258 3.865109 3.816632 42 H 5.526350 6.123266 5.431144 6.168452 6.055146 43 H 5.001506 5.062516 4.689727 5.088632 5.345503 44 H 2.721182 1.089682 2.184855 2.813649 4.225613 45 H 3.297899 1.089290 2.176761 2.737402 4.183099 46 H 6.078116 4.222278 2.783729 2.169243 1.091266 47 H 6.848150 4.710950 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834238 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771759 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753895 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289555 6.767928 27 C 4.877449 7.243604 6.562391 10.531965 7.378781 28 C 6.127000 8.530919 7.911048 11.867726 8.756122 29 C 6.576008 8.989274 8.554290 12.911492 9.549887 30 C 5.870043 8.218761 7.962998 12.723878 9.093441 31 C 4.531300 6.861287 6.611915 11.480058 7.764793 32 H 6.783691 7.981230 7.079280 8.876197 7.159728 33 H 5.740076 7.647958 7.230401 11.273076 8.084904 34 H 2.442189 4.191643 3.177042 7.095481 3.782114 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742079 2.723901 4.581660 2.158266 38 H 6.858926 5.066282 4.644224 2.672822 3.401479 39 H 6.184364 5.870687 4.631903 2.673273 3.401473 40 H 3.784258 4.022104 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291424 9.776878 6.921491 42 H 7.639191 10.054558 9.629839 13.929524 10.619715 43 H 6.510719 8.774870 8.659408 13.612241 9.864807 44 H 3.388150 5.161125 5.010938 9.859677 6.123447 45 H 2.569079 3.955585 3.546959 8.106608 4.479222 46 H 2.769365 4.791853 4.198422 8.597321 5.102289 47 H 2.685188 4.464852 4.392064 9.447374 5.587823 48 H 3.436919 5.698824 5.407266 10.257775 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026777 7.926125 6.719316 27 C 8.703318 9.610426 9.367391 8.153330 7.070783 28 C 10.083426 10.991878 10.726395 9.491411 8.431882 29 C 10.839673 11.847080 11.707862 10.528280 9.388228 30 C 10.316894 11.423177 11.445985 10.361338 9.133643 31 C 8.963297 10.092324 10.174551 9.141120 7.882812 32 H 7.927645 8.366015 8.089259 7.331432 6.835827 33 H 9.088175 10.046032 10.105970 9.215045 8.166676 34 H 5.106404 5.996901 5.840253 4.727600 3.540167 35 H 6.797105 8.065534 8.393975 7.543049 6.170794 36 H 2.929199 4.246260 5.260319 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403519 2.154224 1.083766 2.145913 40 H 3.390767 3.867266 3.388249 2.140641 1.082823 41 H 8.264947 9.057811 8.683160 7.416198 6.434546 42 H 11.916408 12.913088 12.745508 11.545510 10.426895 43 H 11.040930 12.199298 12.305703 11.267755 10.007576 44 H 7.077503 8.229758 8.540685 7.772441 6.543849 45 H 5.410124 6.503498 6.798497 6.086582 4.905025 46 H 6.455412 7.445010 7.325279 6.172156 4.940568 47 H 6.782293 7.941023 8.096716 7.135058 5.821113 48 H 7.837367 8.942393 8.944929 7.837944 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628203 5.615845 6.433781 7.194036 7.204642 33 H 3.163564 3.684456 4.089104 4.080284 3.605667 34 H 3.200499 3.617211 4.999592 5.880557 5.636223 35 H 2.762431 4.037164 4.988919 5.045927 4.093917 36 H 7.308991 8.319235 9.601310 10.029619 9.215262 37 H 8.331958 9.143314 10.509152 11.151456 10.504530 38 H 10.046884 10.631483 12.014673 12.839833 12.369449 39 H 8.150192 8.193480 9.479088 10.608556 10.582973 40 H 5.905611 6.140462 7.479540 8.485605 8.323464 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739237 3.987082 4.919324 4.974342 4.039216 45 H 3.460954 4.488628 5.708052 6.128960 5.423098 46 H 3.319653 3.649152 4.728178 5.434020 5.217840 47 H 4.008034 4.724404 5.634197 5.957531 5.405627 48 H 2.672065 3.194744 3.927616 4.237056 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469364 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019554 4.977566 0.000000 35 H 2.827617 7.126662 4.781734 3.484905 0.000000 36 H 7.860478 8.791800 8.575393 5.232225 5.211303 37 H 9.129070 8.388761 9.262187 5.634232 6.806495 38 H 11.023192 9.118634 10.880945 7.019125 8.931711 39 H 9.438510 7.378116 9.491131 5.013373 8.081848 40 H 7.131159 6.475473 7.588349 2.757646 5.632773 41 H 3.363394 5.280727 4.246632 3.182435 4.521080 42 H 3.383813 7.972777 4.844644 6.933306 6.052142 43 H 2.132467 7.990601 4.104392 6.554245 4.562397 44 H 2.799274 5.158583 2.679484 3.644377 2.562173 45 H 4.098628 4.601348 3.784795 2.558904 3.028493 46 H 4.242474 7.413629 6.256968 2.654899 3.060089 47 H 4.429260 8.595239 6.840409 3.883510 2.514432 48 H 3.070030 7.888285 5.749638 3.755771 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316945 0.000000 38 H 4.708639 2.456095 0.000000 39 H 6.282625 4.951592 4.297981 0.000000 40 H 4.744287 4.292190 4.950895 2.470332 0.000000 41 H 8.222070 8.816221 10.101222 7.353709 5.458262 42 H 11.090897 12.233720 13.911023 11.584801 9.504029 43 H 9.722478 11.144729 13.113685 11.542246 9.239805 44 H 6.056794 7.088066 9.033724 8.287234 6.107860 45 H 4.864062 5.513211 7.319430 6.656474 4.598532 46 H 5.799448 6.885696 8.469043 6.399369 4.061719 47 H 5.351852 6.962873 8.869227 7.554707 5.163834 48 H 6.691997 8.110934 9.929674 8.105601 5.719783 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477807 5.973420 4.512972 0.000000 45 H 4.571471 7.186706 6.069025 1.770218 0.000000 46 H 3.490839 6.387817 6.051255 4.763354 4.411027 47 H 4.893585 6.870730 5.983908 4.909989 4.828802 48 H 3.557784 5.132190 4.545761 4.418208 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299614 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597285486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000027 -0.000018 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3136 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000135 0.000000689 0.000000171 2 9 0.000000307 0.000001051 0.000000579 3 9 -0.000000397 0.000000475 0.000000013 4 8 -0.000000265 0.000000084 -0.000000147 5 7 0.000000946 0.000000149 0.000000179 6 7 0.000000668 -0.000000680 0.000000298 7 7 0.000000557 -0.000000225 0.000000245 8 7 -0.000000034 -0.000000158 0.000000116 9 7 -0.000000510 -0.000002030 -0.000001088 10 6 0.000000663 -0.000001094 0.000000487 11 6 0.000001170 0.000000017 0.000000572 12 6 0.000000325 -0.000000053 0.000000497 13 6 0.000000336 0.000000498 0.000000111 14 6 -0.000000271 0.000000363 0.000000221 15 6 -0.000000349 0.000000820 -0.000000079 16 6 -0.000000570 0.000000573 -0.000000064 17 6 -0.000000152 0.000000283 0.000000003 18 6 -0.000000092 -0.000000092 -0.000000397 19 6 -0.000000343 -0.000001725 -0.000000845 20 6 -0.000000204 -0.000000503 -0.000000198 21 6 -0.000000145 -0.000000696 -0.000000449 22 6 -0.000000055 -0.000001118 -0.000000522 23 6 -0.000000492 -0.000001246 -0.000000742 24 6 -0.000000446 -0.000001147 -0.000000707 25 6 -0.000000405 -0.000000711 -0.000000538 26 6 -0.000000001 0.000000497 0.000000335 27 6 -0.000000135 0.000000438 -0.000000029 28 6 0.000000036 0.000000494 0.000000126 29 6 -0.000000089 0.000000967 0.000000387 30 6 0.000000182 0.000001124 0.000000429 31 6 0.000000201 0.000000942 0.000000577 32 1 0.000000957 -0.000001033 0.000000219 33 1 0.000000881 0.000000134 0.000000757 34 1 -0.000000215 -0.000000118 -0.000000189 35 1 -0.000000028 0.000000873 0.000000289 36 1 -0.000000037 0.000000201 0.000000024 37 1 0.000000022 -0.000000521 -0.000000198 38 1 -0.000000074 -0.000001229 -0.000000519 39 1 -0.000000641 -0.000001294 -0.000000863 40 1 -0.000000560 -0.000000583 -0.000000555 41 1 -0.000000218 0.000000097 -0.000000124 42 1 -0.000000008 0.000001097 0.000000394 43 1 0.000000312 0.000001377 0.000000686 44 1 0.000000633 0.000000435 0.000000573 45 1 0.000000527 0.000000086 0.000000372 46 1 -0.000000776 0.000000528 -0.000000307 47 1 -0.000000758 0.000000961 -0.000000106 48 1 -0.000000591 0.000001000 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000068 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= -6.14D-11 DEPred=-3.77D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00287 0.00331 0.00390 0.00750 Eigenvalues --- 0.00894 0.01001 0.01457 0.01466 0.01644 Eigenvalues --- 0.01817 0.01894 0.02038 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02229 Eigenvalues --- 0.02239 0.02241 0.02260 0.02261 0.02267 Eigenvalues --- 0.02280 0.02299 0.02301 0.02335 0.02454 Eigenvalues --- 0.02514 0.02529 0.02967 0.03242 0.04383 Eigenvalues --- 0.04679 0.04939 0.05174 0.05425 0.05528 Eigenvalues --- 0.05612 0.05989 0.06670 0.06732 0.07066 Eigenvalues --- 0.07371 0.08425 0.08546 0.09535 0.12737 Eigenvalues --- 0.15284 0.15774 0.15810 0.15988 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16028 0.16105 0.16278 0.17241 0.17308 Eigenvalues --- 0.18764 0.19439 0.20971 0.22037 0.22270 Eigenvalues --- 0.22843 0.23015 0.23321 0.23346 0.23693 Eigenvalues --- 0.24156 0.24425 0.24568 0.24877 0.24998 Eigenvalues --- 0.25019 0.25163 0.25740 0.25894 0.26433 Eigenvalues --- 0.27662 0.29177 0.29620 0.30249 0.30664 Eigenvalues --- 0.32009 0.33075 0.34042 0.34554 0.34665 Eigenvalues --- 0.34710 0.34873 0.34943 0.35074 0.35493 Eigenvalues --- 0.35533 0.35569 0.35594 0.35613 0.35713 Eigenvalues --- 0.35799 0.35932 0.36045 0.36278 0.36378 Eigenvalues --- 0.38854 0.40550 0.40741 0.42402 0.42773 Eigenvalues --- 0.43265 0.43667 0.45996 0.46110 0.46828 Eigenvalues --- 0.47023 0.47238 0.47269 0.47527 0.47807 Eigenvalues --- 0.48275 0.48638 0.49890 0.52013 0.52117 Eigenvalues --- 0.52667 0.53169 0.54079 0.55917 0.60069 Eigenvalues --- 0.65460 0.66988 1.31233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.88191084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39475727D-03 Quartic linear search produced a step of -0.11909. Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 0.00000 2.14180 A41 2.15773 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 -0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 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0.00000 2.06143 A76 2.09951 -0.00000 -0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 0.00000 -0.00000 0.00000 0.00000 2.07928 A79 2.12251 -0.00000 -0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 -0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 -0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 -0.00000 -0.00000 1.26882 D6 -0.83884 0.00000 0.00000 -0.00000 -0.00000 -0.83884 D7 -2.93754 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D8 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D9 3.11798 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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 0.000006 0.000004 NO Predicted change in Energy=-6.178323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926422 6.673209 2 9 0 -1.990511 10.818680 2.821755 3 9 0 2.366498 9.377849 -0.055835 4 8 0 1.084616 8.418788 4.468691 5 7 0 1.126017 11.196768 5.089690 6 7 0 2.141836 10.917911 5.937944 7 7 0 2.704284 12.620378 4.567936 8 7 0 -0.492100 7.381577 6.489918 9 7 0 3.768878 4.254776 11.990742 10 6 0 3.060099 11.794843 5.586322 11 6 0 1.482624 12.211048 4.283787 12 6 0 -0.101956 10.427921 5.115416 13 6 0 -0.055171 9.191390 4.179110 14 6 0 -1.350970 8.338840 4.373503 15 6 0 -1.368164 7.117337 3.443816 16 6 0 -1.477977 7.879386 5.803046 17 6 0 -2.193713 7.228976 8.033982 18 6 0 -0.874370 7.013042 7.765464 19 6 0 2.985232 4.722741 11.279106 20 6 0 0.121158 6.430271 8.682389 21 6 0 -0.114464 6.371706 10.060248 22 6 0 0.818134 5.810374 10.914304 23 6 0 2.013888 5.302238 10.397591 24 6 0 2.264543 5.362471 9.024176 25 6 0 1.322718 5.922979 8.178258 26 6 0 0.069151 9.649634 2.729420 27 6 0 1.178334 9.295795 1.965428 28 6 0 1.282411 9.735494 0.657635 29 6 0 0.319159 10.525750 0.057531 30 6 0 -0.792651 10.886029 0.808265 31 6 0 -0.894026 10.445755 2.114492 32 1 0 4.017894 11.846050 6.084982 33 1 0 0.829216 12.615816 3.524554 34 1 0 0.914569 7.975122 5.322578 35 1 0 -2.207738 8.974000 4.140207 36 1 0 -2.743966 7.003261 8.934612 37 1 0 -1.027609 6.782485 10.475261 38 1 0 0.628754 5.771058 11.980546 39 1 0 3.191947 4.968421 8.625185 40 1 0 1.511640 5.964386 7.112847 41 1 0 1.953735 8.678758 2.398042 42 1 0 0.439327 10.848511 -0.969361 43 1 0 -1.581460 11.502770 0.394733 44 1 0 -0.929551 11.081282 4.840440 45 1 0 -0.240744 10.104601 6.146316 46 1 0 -0.485607 6.499242 3.616771 47 1 0 -2.258764 6.512947 3.627394 48 1 0 -1.376619 7.427130 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916683 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648255 4.234180 4.799412 0.000000 5 N 5.481309 3.872883 5.596757 2.846845 0.000000 6 N 5.975050 5.176560 6.192548 3.085780 1.352474 7 N 7.665018 5.323191 5.657504 4.504057 2.188566 8 N 2.551392 5.245410 7.416438 2.765356 4.374314 9 N 9.342163 12.661979 13.165582 9.006970 10.139057 10 C 7.252815 5.839896 6.177125 4.068093 2.084469 11 C 6.630501 4.017324 5.257430 3.817569 1.343656 12 C 4.117671 2.996700 5.825612 2.421327 1.449036 13 C 4.045116 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875214 2.438756 3.849175 15 C 3.697947 3.804499 5.595102 2.959776 5.056837 16 C 1.734686 4.217847 7.166021 2.939105 4.277229 17 C 1.718450 6.332028 9.531963 4.987424 5.952549 18 C 2.540095 6.337895 8.790236 4.084417 5.353959 19 C 8.187594 11.551851 12.269219 7.978400 9.147600 20 C 3.984893 7.619993 9.491381 4.757909 6.052827 21 C 4.699828 8.700052 10.840996 6.074030 7.037504 22 C 6.072425 9.922749 11.639083 6.958503 7.939406 23 C 6.758343 10.191154 11.225375 6.762269 7.981705 24 C 6.291581 9.292240 9.928759 5.611216 7.128495 25 C 4.977367 7.977311 8.990322 4.477348 6.114801 26 C 5.273271 2.370106 3.620679 2.360341 3.013547 27 C 6.427486 3.618570 2.346055 2.654100 3.657520 28 C 7.590127 4.070470 1.346178 4.036952 4.669357 29 C 7.835447 3.614045 2.349921 4.948085 5.140419 30 C 6.923302 2.343832 3.605760 4.796888 4.701962 31 C 5.609940 1.357046 4.059773 3.683188 3.673745 32 H 8.040553 6.914121 6.821199 4.791935 3.126520 33 H 6.811645 3.416795 5.066246 4.309486 2.133410 34 H 4.120414 4.772780 5.744830 0.977179 3.236967 35 H 2.847219 2.277794 6.220410 3.354960 4.117783 36 H 2.453750 7.245145 10.610543 6.050306 6.880820 37 H 4.423549 8.705986 11.364851 6.574029 7.288921 38 H 6.769143 10.780653 12.684761 7.977860 8.784617 39 H 7.115256 9.734639 9.771618 5.798475 7.453865 40 H 4.919222 7.364964 7.985769 3.632905 5.623139 41 H 6.569930 4.507313 2.584688 2.260650 3.777627 42 H 8.867065 4.503062 2.590631 5.991023 6.107776 43 H 7.359317 2.554553 4.506071 5.763336 5.428323 44 H 4.184242 2.295579 6.143218 3.359158 2.073843 45 H 3.537520 3.824172 6.767019 2.722677 2.043850 46 H 4.194059 4.642664 5.468903 2.622217 5.180113 47 H 3.433955 4.388661 6.570151 3.939315 5.960976 48 H 4.592917 3.472672 4.882129 3.366128 5.265088 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443867 6.430856 0.000000 9 N 9.147732 11.234531 7.628361 0.000000 10 C 1.317518 1.358390 5.736856 9.918244 0.000000 11 C 2.200682 1.319373 5.664833 11.310454 2.087643 12 C 2.439518 3.602997 3.364770 10.018043 3.476899 13 C 3.301699 4.418567 2.967518 10.000755 4.296874 14 C 4.615061 5.900378 2.476534 10.045633 5.733448 15 C 5.743269 6.937718 3.180573 10.374651 6.788145 16 C 4.727990 6.441569 1.300600 8.885655 5.997659 17 C 6.066186 8.066664 2.302805 7.749471 7.378396 18 C 5.261686 7.380594 1.381654 6.857168 6.564627 19 C 8.223106 10.367806 6.488265 1.157375 9.078988 20 C 5.635071 7.868842 2.467387 5.383664 6.855773 21 C 6.538521 8.783890 3.729572 4.825821 7.713902 22 C 7.252812 9.497900 4.874483 3.505067 8.320316 23 C 7.172211 9.381721 5.086603 2.591389 8.148422 24 C 6.356320 8.528110 4.254214 3.505784 7.336699 25 C 5.535279 7.732936 2.876033 4.827176 6.649467 26 C 4.024820 4.376001 4.427236 11.338630 4.659354 27 C 4.397782 4.489368 5.188986 11.516497 4.785097 28 C 5.478904 5.063075 6.534932 12.831995 5.629658 29 C 6.168890 5.515436 7.205523 13.914999 6.300069 30 C 5.909809 5.419561 6.682267 13.777839 6.204793 31 C 4.904914 4.867875 5.356779 12.554330 5.432196 32 H 2.098250 2.150949 6.358894 9.621198 1.081043 33 H 3.229598 2.145821 6.159263 12.256629 3.146701 34 H 3.247287 5.034974 1.921898 8.151838 4.388978 35 H 5.092096 6.132453 3.316680 10.937180 6.148049 36 H 6.940862 8.961210 3.345228 7.701379 8.237564 37 H 6.909007 9.105191 4.065543 5.629590 8.107701 38 H 8.080381 10.303776 5.830702 3.487061 9.115017 39 H 6.612143 8.674764 4.894373 3.488426 7.473427 40 H 5.129811 7.225039 2.532083 5.640190 6.222719 41 H 4.192863 4.561593 4.940469 10.718500 4.593382 42 H 7.114367 6.239487 8.278165 14.917356 7.123269 43 H 6.703148 6.085415 7.437891 14.684242 6.970077 44 H 3.265674 3.955734 4.074305 10.945467 4.121022 45 H 2.526180 4.182536 2.756102 9.189931 3.750477 46 H 5.640562 6.967669 3.005583 9.657208 6.670423 47 H 6.641358 7.925729 3.474142 10.553549 7.747653 48 H 6.090952 6.952288 4.187144 11.338866 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390296 1.551731 0.000000 14 C 4.799094 2.544549 1.563242 0.000000 15 C 5.897324 3.918864 2.562480 1.535149 0.000000 16 C 5.462289 2.976794 2.526440 1.506924 2.481681 17 C 7.238817 4.809026 4.825399 3.916775 4.665150 18 C 6.685564 4.390989 4.275304 3.672913 4.351017 19 C 10.356982 8.948234 8.923163 8.919988 9.277819 20 C 7.390444 5.362302 5.285299 4.937235 5.489334 21 C 8.367563 6.395655 6.522417 6.143096 6.775315 22 C 9.239801 7.469632 7.586618 7.340315 7.892796 23 C 9.240806 7.658380 7.620762 7.538757 7.942785 24 C 8.365745 6.821841 6.596693 6.599960 6.885966 25 C 7.398127 5.630737 5.345491 5.240339 5.575148 26 C 3.312824 2.515548 1.525465 2.537308 2.998127 27 C 3.737122 3.583752 2.536301 3.621045 3.662780 28 C 4.395160 4.718870 3.806042 4.763718 4.652214 29 C 4.696287 5.076328 4.348339 5.118547 5.092275 30 C 4.360253 4.386168 3.844252 4.417105 4.634694 31 C 3.670227 3.103746 2.557295 3.122663 3.615284 32 H 3.131313 4.463666 5.222014 6.637348 7.638462 33 H 1.080376 2.860911 3.596843 4.875085 5.921847 34 H 4.398277 2.663168 1.930602 2.483083 3.078378 35 H 4.910994 2.738473 2.163866 1.091745 2.153379 36 H 8.161818 5.770161 5.884923 4.952567 5.661685 37 H 8.608421 6.547822 6.811019 6.305414 7.047646 38 H 10.071875 8.327684 8.545691 8.269215 8.869944 39 H 8.615403 7.278353 6.938647 7.076342 7.229041 40 H 6.857493 5.149424 4.634141 4.619153 4.804618 41 H 4.031756 3.830086 2.733258 3.865109 3.816633 42 H 5.526349 6.123266 5.431144 6.168452 6.055148 43 H 5.001501 5.062517 4.689728 5.088634 5.345506 44 H 2.721180 1.089682 2.184855 2.813648 4.225613 45 H 3.297898 1.089290 2.176762 2.737404 4.183100 46 H 6.078122 4.222279 2.783731 2.169243 1.091266 47 H 6.848152 4.710950 3.512018 2.171325 1.091859 48 H 5.883804 4.244582 2.834238 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542292 4.933596 3.763178 2.452215 2.418907 25 C 4.160896 3.753896 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762255 10.289554 6.767927 27 C 4.877449 7.243604 6.562390 10.531966 7.378780 28 C 6.127000 8.530919 7.911048 11.867727 8.756122 29 C 6.576008 8.989273 8.554289 12.911491 9.549886 30 C 5.870043 8.218759 7.962997 12.723877 9.093440 31 C 4.531300 6.861285 6.611913 11.480056 7.764791 32 H 6.783695 7.981231 7.079282 8.876195 7.159730 33 H 5.740073 7.647948 7.230395 11.273071 8.084898 34 H 2.442189 4.191642 3.177041 7.095481 3.782114 35 H 2.120322 4.266942 4.331942 9.798165 5.703133 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742078 2.723901 4.581660 2.158266 38 H 6.858926 5.066281 4.644224 2.672822 3.401479 39 H 6.184365 5.870687 4.631903 2.673273 3.401474 40 H 3.784259 4.022104 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776879 6.921491 42 H 7.639191 10.054557 9.629838 13.929524 10.619715 43 H 6.510720 8.774868 8.659407 13.612239 9.864806 44 H 3.388144 5.161113 5.010928 9.859665 6.123436 45 H 2.569078 3.955578 3.546951 8.106595 4.479212 46 H 2.769367 4.791858 4.198427 8.597329 5.102295 47 H 2.685190 4.464858 4.392069 9.447383 5.587830 48 H 3.436920 5.698827 5.407269 10.257780 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032407 9.071560 9.026776 7.926125 6.719317 27 C 8.703317 9.610425 9.367391 8.153331 7.070784 28 C 10.083425 10.991877 10.726395 9.491413 8.431884 29 C 10.839671 11.847078 11.707861 10.528281 9.388229 30 C 10.316891 11.423175 11.445984 10.361338 9.133644 31 C 8.963294 10.092321 10.174550 9.141120 7.882812 32 H 7.927645 8.366014 8.089259 7.331432 6.835828 33 H 9.088165 10.046023 10.105964 9.215043 8.166675 34 H 5.106404 5.996901 5.840253 4.727600 3.540167 35 H 6.797104 8.065533 8.393975 7.543049 6.170795 36 H 2.929198 4.246259 5.260319 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264946 9.057810 8.683161 7.416199 6.434547 42 H 11.916406 12.913086 12.745508 11.545511 10.426897 43 H 11.040928 12.199295 12.305702 11.267755 10.007576 44 H 7.077491 8.229745 8.540674 7.772431 6.543840 45 H 5.410113 6.503485 6.798485 6.086571 4.905015 46 H 6.455417 7.445017 7.325286 6.172164 4.940575 47 H 6.782299 7.941031 8.096724 7.135066 5.821120 48 H 7.837370 8.942397 8.944934 7.837950 6.554833 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628197 5.615837 6.433771 7.194025 7.204632 33 H 3.163570 3.684467 4.089116 4.080292 3.605668 34 H 3.200498 3.617209 4.999591 5.880556 5.636223 35 H 2.762431 4.037164 4.988919 5.045927 4.093917 36 H 7.308988 8.319234 9.601309 10.029617 9.215260 37 H 8.331954 9.143312 10.509149 11.151453 10.504527 38 H 10.046882 10.631481 12.014671 12.839830 12.369446 39 H 8.150193 8.193483 9.479090 10.608558 10.582974 40 H 5.905612 6.140464 7.479543 8.485608 8.323466 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987084 4.919327 4.974345 4.039220 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319655 3.649155 4.728180 5.434022 5.217842 47 H 4.008036 4.724406 5.634198 5.957533 5.405629 48 H 2.672066 3.194745 3.927618 4.237058 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469357 0.000000 33 H 3.109181 4.161250 0.000000 34 H 4.434734 5.019559 4.977572 0.000000 35 H 2.827618 7.126662 4.781730 3.484904 0.000000 36 H 7.860475 8.791799 8.575379 5.232224 5.211302 37 H 9.129066 8.388762 9.262175 5.634232 6.806493 38 H 11.023188 9.118633 10.880933 7.019126 8.931710 39 H 9.438511 7.378116 9.491132 5.013373 8.081849 40 H 7.131161 6.475476 7.588351 2.757647 5.632774 41 H 3.363394 5.280722 4.246646 3.182433 4.521080 42 H 3.383813 7.972765 4.844652 6.933305 6.052142 43 H 2.132467 7.990591 4.104389 6.554245 4.562398 44 H 2.799277 5.158582 2.679480 3.644375 2.562172 45 H 4.098630 4.601348 3.784793 2.558901 3.028497 46 H 4.242477 7.413632 6.256975 2.654900 3.060090 47 H 4.429262 8.595241 6.840411 3.883510 2.514431 48 H 3.070032 7.888283 5.749643 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316942 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282625 4.951592 4.297981 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222069 8.816219 10.101222 7.353712 5.458264 42 H 11.090895 12.233717 13.911021 11.584804 9.504031 43 H 9.722475 11.144725 13.113681 11.542247 9.239807 44 H 6.056781 7.088052 9.033710 8.287226 6.107854 45 H 4.864054 5.513200 7.319417 6.656464 4.598523 46 H 5.799453 6.885701 8.469049 6.399377 4.061726 47 H 5.351859 6.962878 8.869234 7.554715 5.163841 48 H 6.692001 8.110936 9.929677 8.105607 5.719788 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973424 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770218 0.000000 46 H 3.490841 6.387819 6.051257 4.763354 4.411028 47 H 4.893586 6.870732 5.983910 4.909987 4.828804 48 H 3.557785 5.132192 4.545763 4.418208 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599467595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3513 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 0.000000641 0.000000207 2 9 0.000000381 0.000001060 0.000000636 3 9 -0.000000330 0.000000451 -0.000000031 4 8 -0.000000118 -0.000000038 -0.000000047 5 7 0.000000588 -0.000000261 0.000000260 6 7 0.000000654 -0.000000371 0.000000278 7 7 0.000001023 -0.000000552 0.000000383 8 7 -0.000000112 -0.000000036 -0.000000062 9 7 -0.000000440 -0.000002055 -0.000001036 10 6 0.000000914 -0.000000750 0.000000409 11 6 0.000000915 0.000000016 0.000000673 12 6 0.000000372 0.000000105 0.000000397 13 6 0.000000137 0.000000417 0.000000148 14 6 -0.000000204 0.000000565 0.000000157 15 6 -0.000000497 0.000000849 -0.000000059 16 6 -0.000000330 0.000000537 0.000000036 17 6 -0.000000190 0.000000202 0.000000025 18 6 -0.000000137 -0.000000046 -0.000000249 19 6 -0.000000589 -0.000001607 -0.000001061 20 6 -0.000000242 -0.000000518 -0.000000296 21 6 -0.000000135 -0.000000687 -0.000000316 22 6 -0.000000063 -0.000001148 -0.000000558 23 6 -0.000000347 -0.000001319 -0.000000677 24 6 -0.000000488 -0.000001111 -0.000000639 25 6 -0.000000343 -0.000000755 -0.000000549 26 6 -0.000000031 0.000000565 0.000000224 27 6 -0.000000111 0.000000408 0.000000023 28 6 -0.000000099 0.000000560 0.000000131 29 6 -0.000000025 0.000000968 0.000000349 30 6 0.000000186 0.000001094 0.000000499 31 6 0.000000142 0.000000863 0.000000478 32 1 0.000000909 -0.000001039 0.000000211 33 1 0.000000863 0.000000184 0.000000625 34 1 -0.000000149 -0.000000159 -0.000000115 35 1 -0.000000044 0.000000857 0.000000268 36 1 -0.000000062 0.000000151 0.000000017 37 1 0.000000012 -0.000000540 -0.000000176 38 1 -0.000000111 -0.000001229 -0.000000523 39 1 -0.000000626 -0.000001267 -0.000000895 40 1 -0.000000509 -0.000000572 -0.000000575 41 1 -0.000000257 0.000000128 -0.000000127 42 1 -0.000000013 0.000001093 0.000000395 43 1 0.000000290 0.000001382 0.000000700 44 1 0.000000559 0.000000431 0.000000552 45 1 0.000000510 0.000000051 0.000000326 46 1 -0.000000695 0.000000516 -0.000000273 47 1 -0.000000697 0.000000991 -0.000000110 48 1 -0.000000568 0.000000977 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000060 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= -7.28D-12 DEPred=-6.18D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00295 0.00321 0.00390 0.00764 Eigenvalues --- 0.00922 0.01004 0.01433 0.01476 0.01641 Eigenvalues --- 0.01817 0.01898 0.02038 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02229 Eigenvalues --- 0.02237 0.02241 0.02260 0.02261 0.02267 Eigenvalues --- 0.02279 0.02298 0.02301 0.02335 0.02469 Eigenvalues --- 0.02512 0.02527 0.02975 0.03243 0.04377 Eigenvalues --- 0.04683 0.04950 0.05164 0.05456 0.05530 Eigenvalues --- 0.05614 0.05981 0.06645 0.06727 0.07093 Eigenvalues --- 0.07385 0.08426 0.08542 0.09535 0.12792 Eigenvalues --- 0.15261 0.15779 0.15821 0.15988 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16031 0.16108 0.16282 0.17275 0.17322 Eigenvalues --- 0.18790 0.19424 0.20874 0.22037 0.22269 Eigenvalues --- 0.22700 0.23014 0.23306 0.23349 0.23711 Eigenvalues --- 0.24178 0.24549 0.24565 0.24873 0.25001 Eigenvalues --- 0.25032 0.25164 0.25721 0.25888 0.26462 Eigenvalues --- 0.27710 0.29189 0.29608 0.30256 0.30845 Eigenvalues --- 0.31987 0.33080 0.34007 0.34556 0.34663 Eigenvalues --- 0.34710 0.34905 0.34940 0.35078 0.35496 Eigenvalues --- 0.35534 0.35571 0.35595 0.35615 0.35717 Eigenvalues --- 0.35801 0.35935 0.36042 0.36278 0.36354 Eigenvalues --- 0.38906 0.40555 0.40698 0.42432 0.42774 Eigenvalues --- 0.43264 0.43673 0.46029 0.46107 0.46838 Eigenvalues --- 0.47014 0.47264 0.47273 0.47550 0.47862 Eigenvalues --- 0.48266 0.48644 0.49944 0.52002 0.52188 Eigenvalues --- 0.52656 0.53198 0.54075 0.55901 0.60086 Eigenvalues --- 0.65320 0.66968 1.31268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.14242332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20332290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -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 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.029546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977893 7.926414 6.673210 2 9 0 -1.990514 10.818680 2.821751 3 9 0 2.366493 9.377838 -0.055836 4 8 0 1.084615 8.418799 4.468697 5 7 0 1.126019 11.196776 5.089689 6 7 0 2.141827 10.917927 5.937960 7 7 0 2.704305 12.620362 4.567926 8 7 0 -0.492098 7.381591 6.489925 9 7 0 3.768878 4.254766 11.990736 10 6 0 3.060101 11.794844 5.586332 11 6 0 1.482644 12.211038 4.283771 12 6 0 -0.101958 10.427935 5.115412 13 6 0 -0.055173 9.191399 4.179112 14 6 0 -1.350971 8.338849 4.373509 15 6 0 -1.368165 7.117345 3.443824 16 6 0 -1.477976 7.879395 5.803052 17 6 0 -2.193716 7.228965 8.033982 18 6 0 -0.874369 7.013043 7.765467 19 6 0 2.985233 4.722734 11.279103 20 6 0 0.121159 6.430272 8.682390 21 6 0 -0.114471 6.371688 10.060248 22 6 0 0.818128 5.810352 10.914301 23 6 0 2.013889 5.302234 10.397589 24 6 0 2.264552 5.362487 9.024177 25 6 0 1.322727 5.922997 8.178260 26 6 0 0.069149 9.649636 2.729420 27 6 0 1.178331 9.295794 1.965429 28 6 0 1.282406 9.735486 0.657633 29 6 0 0.319153 10.525738 0.057526 30 6 0 -0.792657 10.886020 0.808259 31 6 0 -0.894030 10.445752 2.114488 32 1 0 4.017890 11.846053 6.085002 33 1 0 0.829249 12.615798 3.524523 34 1 0 0.914569 7.975138 5.322587 35 1 0 -2.207739 8.974009 4.140213 36 1 0 -2.743970 7.003239 8.934607 37 1 0 -1.027622 6.782452 10.475260 38 1 0 0.628740 5.771020 11.980542 39 1 0 3.191962 4.968451 8.625186 40 1 0 1.511655 5.964419 7.112851 41 1 0 1.953733 8.678761 2.398045 42 1 0 0.439319 10.848493 -0.969368 43 1 0 -1.581467 11.502758 0.394724 44 1 0 -0.929549 11.081298 4.840428 45 1 0 -0.240753 10.104621 6.146312 46 1 0 -0.485607 6.499252 3.616778 47 1 0 -2.258764 6.512954 3.627405 48 1 0 -1.376623 7.427135 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916692 0.000000 3 F 8.714881 5.416645 0.000000 4 O 4.648257 4.234180 4.799413 0.000000 5 N 5.481323 3.872890 5.596761 2.846840 0.000000 6 N 5.975054 5.176567 6.192571 3.085784 1.352474 7 N 7.665034 5.323205 5.657495 4.504039 2.188566 8 N 2.551392 5.245410 7.416436 2.765355 4.374311 9 N 9.342163 12.661985 13.165578 9.006970 10.139066 10 C 7.252822 5.839908 6.177141 4.068087 2.084470 11 C 6.630521 4.017336 5.257414 3.817551 1.343656 12 C 4.117687 2.996699 5.825612 2.421327 1.449036 13 C 4.045121 2.869847 4.882009 1.407085 2.499180 14 C 2.847034 2.994416 5.875213 2.438757 3.849174 15 C 3.697939 3.804494 5.595098 2.959777 5.056835 16 C 1.734686 4.217848 7.166020 2.939104 4.277230 17 C 1.718449 6.332037 9.531963 4.987426 5.952565 18 C 2.540095 6.337900 8.790235 4.084417 5.353967 19 C 8.187593 11.551858 12.269216 7.978400 9.147608 20 C 3.984893 7.619999 9.491379 4.757909 6.052834 21 C 4.699828 8.700064 10.840999 6.074036 7.037524 22 C 6.072425 9.922761 11.639085 6.958507 7.939425 23 C 6.758343 10.191160 11.225372 6.762269 7.981713 24 C 6.291581 9.292239 9.928749 5.611211 7.128490 25 C 4.977367 7.977310 8.990312 4.477341 6.114794 26 C 5.273276 2.370106 3.620679 2.360342 3.013550 27 C 6.427488 3.618570 2.346055 2.654102 3.657523 28 C 7.590129 4.070470 1.346178 4.036954 4.669362 29 C 7.835450 3.614045 2.349921 4.948086 5.140427 30 C 6.923306 2.343832 3.605760 4.796888 4.701971 31 C 5.609946 1.357046 4.059773 3.683189 3.673752 32 H 8.040556 6.914133 6.821223 4.791932 3.126520 33 H 6.811672 3.416809 5.066209 4.309463 2.133411 34 H 4.120414 4.772779 5.744831 0.977179 3.236959 35 H 2.847221 2.277793 6.220410 3.354960 4.117784 36 H 2.453750 7.245157 10.610543 6.050308 6.880840 37 H 4.423550 8.706004 11.364859 6.574038 7.288951 38 H 6.769143 10.780669 12.684767 7.977867 8.784644 39 H 7.115255 9.734634 9.771603 5.798466 7.453851 40 H 4.919222 7.364956 7.985753 3.632890 5.623118 41 H 6.569931 4.507313 2.584688 2.260652 3.777626 42 H 8.867067 4.503062 2.590631 5.991024 6.107784 43 H 7.359322 2.554553 4.506071 5.763337 5.428333 44 H 4.184268 2.295576 6.143213 3.359158 2.073844 45 H 3.537533 3.824167 6.767022 2.722680 2.043850 46 H 4.194051 4.642658 5.468896 2.622218 5.180110 47 H 3.433941 4.388658 6.570146 3.939315 5.960975 48 H 4.592909 3.472666 4.882126 3.366132 5.265088 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443860 6.430847 0.000000 9 N 9.147738 11.234529 7.628360 0.000000 10 C 1.317518 1.358390 5.736846 9.918243 0.000000 11 C 2.200682 1.319373 5.664828 11.310457 2.087643 12 C 2.439518 3.602997 3.364774 10.018058 3.476899 13 C 3.301704 4.418561 2.967518 10.000759 4.296874 14 C 4.615060 5.900374 2.476534 10.045633 5.733445 15 C 5.743272 6.937710 3.180574 10.374646 6.788143 16 C 4.727986 6.441567 1.300600 8.885655 5.997654 17 C 6.066192 8.066679 2.302805 7.749471 7.378403 18 C 5.261686 7.380596 1.381654 6.857167 6.564625 19 C 8.223111 10.367803 6.488264 1.157375 9.078986 20 C 5.635072 7.868842 2.467387 5.383664 6.855770 21 C 6.538534 8.783907 3.729573 4.825820 7.713913 22 C 7.252825 9.497915 4.874484 3.505066 8.320327 23 C 7.172215 9.381719 5.086603 2.591389 8.148419 24 C 6.356312 8.528089 4.254213 3.505784 7.336681 25 C 5.535268 7.732915 2.876032 4.827176 6.649447 26 C 4.024833 4.375999 4.427236 11.338633 4.659362 27 C 4.397799 4.489359 5.188985 11.516496 4.785107 28 C 5.478925 5.063072 6.534930 12.831994 5.629674 29 C 6.168910 5.515443 7.205522 13.914999 6.300089 30 C 5.909826 5.419574 6.682266 13.777842 6.204812 31 C 4.904927 4.867885 5.356779 12.554334 5.432210 32 H 2.098250 2.150949 6.358882 9.621192 1.081043 33 H 3.229598 2.145820 6.159260 12.256633 3.146701 34 H 3.247284 5.034956 1.921896 8.151838 4.388967 35 H 5.092095 6.132455 3.316680 10.937181 6.148049 36 H 6.940871 8.961232 3.345228 7.701378 8.237577 37 H 6.909027 9.105222 4.065545 5.629590 8.107723 38 H 8.080401 10.303802 5.830703 3.487061 9.115037 39 H 6.612128 8.674729 4.894372 3.488425 7.473397 40 H 5.129788 7.225001 2.532081 5.640190 6.222684 41 H 4.192879 4.561575 4.940467 10.718498 4.593386 42 H 7.114389 6.239495 8.278164 14.917356 7.123291 43 H 6.703164 6.085433 7.437890 14.684246 6.970098 44 H 3.265673 3.955739 4.074314 10.945487 4.121023 45 H 2.526176 4.182538 2.756109 9.189953 3.750476 46 H 5.640565 6.967654 3.005584 9.657201 6.670418 47 H 6.641359 7.925722 3.474142 10.553539 7.747650 48 H 6.090959 6.952281 4.187145 11.338862 6.994990 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390288 1.551730 0.000000 14 C 4.799091 2.544549 1.563242 0.000000 15 C 5.897316 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976799 2.526441 1.506924 2.481680 17 C 7.238836 4.809045 4.825405 3.916775 4.665141 18 C 6.685571 4.391002 4.275308 3.672913 4.351013 19 C 10.356985 8.948249 8.923166 8.919987 9.277814 20 C 7.390450 5.362315 5.285303 4.937235 5.489329 21 C 8.367584 6.395678 6.522426 6.143098 6.775309 22 C 9.239821 7.469655 7.586627 7.340317 7.892790 23 C 9.240809 7.658395 7.620766 7.538757 7.942780 24 C 8.365732 6.821845 6.596692 6.599958 6.885964 25 C 7.398113 5.630740 5.345488 5.240337 5.575146 26 C 3.312817 2.515548 1.525465 2.537307 2.998123 27 C 3.737107 3.583752 2.536301 3.621044 3.662777 28 C 4.395149 4.718871 3.806043 4.763717 4.652209 29 C 4.696285 5.076328 4.348339 5.118545 5.092269 30 C 4.360258 4.386168 3.844252 4.417103 4.634687 31 C 3.670232 3.103746 2.557295 3.122661 3.615278 32 H 3.131313 4.463666 5.222016 6.637346 7.638462 33 H 1.080376 2.860912 3.596831 4.875082 5.921835 34 H 4.398261 2.663168 1.930602 2.483084 3.078381 35 H 4.910997 2.738472 2.163866 1.091745 2.153380 36 H 8.161845 5.770184 5.884931 4.952567 5.661674 37 H 8.608456 6.547853 6.811032 6.305418 7.047639 38 H 10.071905 8.327712 8.545703 8.269217 8.869937 39 H 8.615377 7.278351 6.938641 7.076339 7.229039 40 H 6.857462 5.149416 4.634131 4.619149 4.804618 41 H 4.031734 3.830086 2.733258 3.865109 3.816632 42 H 5.526348 6.123267 5.431144 6.168451 6.055141 43 H 5.001512 5.062517 4.689728 5.088632 5.345498 44 H 2.721186 1.089682 2.184855 2.813652 4.225614 45 H 3.297901 1.089290 2.176762 2.737401 4.183099 46 H 6.078107 4.222279 2.783729 2.169243 1.091266 47 H 6.848147 4.710951 3.512017 2.171325 1.091859 48 H 5.883796 4.244581 2.834238 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771759 2.452007 2.418986 23 C 6.320178 5.196428 4.265790 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869697 6.254485 5.762258 10.289557 6.767929 27 C 4.877448 7.243605 6.562391 10.531965 7.378780 28 C 6.126999 8.530920 7.911048 11.867726 8.756121 29 C 6.576007 8.989276 8.554290 12.911492 9.549887 30 C 5.870043 8.218764 7.963000 12.723879 9.093442 31 C 4.531301 6.861291 6.611917 11.480060 7.764795 32 H 6.783688 7.981233 7.079276 8.876189 7.159722 33 H 5.740078 7.647974 7.230407 11.273075 8.084907 34 H 2.442188 4.191643 3.177041 7.095482 3.782114 35 H 2.120322 4.266944 4.331943 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597054 2.932724 37 H 4.820336 2.742077 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870687 4.631903 2.673273 3.401473 40 H 3.784257 4.022105 2.686751 4.590301 2.148011 41 H 4.899968 7.146120 6.291422 9.776877 6.921490 42 H 7.639191 10.054560 9.629839 13.929524 10.619715 43 H 6.510720 8.774874 8.659409 13.612243 9.864809 44 H 3.388156 5.161141 5.010948 9.859685 6.123456 45 H 2.569082 3.955598 3.546968 8.106616 4.479231 46 H 2.769366 4.791848 4.198421 8.597323 5.102289 47 H 2.685187 4.464843 4.392061 9.447374 5.587822 48 H 3.436919 5.698819 5.407265 10.257776 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032415 9.071568 9.026778 7.926121 6.719312 27 C 8.703323 9.610430 9.367390 8.153324 7.070777 28 C 10.083430 10.991882 10.726394 9.491405 8.431876 29 C 10.839678 11.847085 11.707862 10.528275 9.388222 30 C 10.316900 11.423183 11.445987 10.361334 9.133639 31 C 8.963304 10.092331 10.174553 9.141117 7.882808 32 H 7.927652 8.366020 8.089252 7.331409 6.835805 33 H 9.088191 10.046046 10.105970 9.215031 8.166662 34 H 5.106408 5.996905 5.840254 4.727596 3.540162 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929196 4.246258 5.260319 5.271184 4.275161 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390767 3.867265 3.388249 2.140641 1.082823 41 H 8.264950 9.057814 8.683159 7.416191 6.434538 42 H 11.916413 12.913092 12.745508 11.545504 10.426889 43 H 11.040938 12.199305 12.305705 11.267752 10.007572 44 H 7.077521 8.229774 8.540694 7.772441 6.543848 45 H 5.410141 6.503514 6.798506 6.086583 4.905024 46 H 6.455410 7.445009 7.325280 6.172161 4.940573 47 H 6.782287 7.941019 8.096715 7.135062 5.821117 48 H 7.837365 8.942392 8.944930 7.837948 6.554830 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628209 5.615853 6.433794 7.194050 7.204655 33 H 3.163551 3.684435 4.089084 4.080271 3.605662 34 H 3.200499 3.617211 4.999592 5.880557 5.636223 35 H 2.762431 4.037165 4.988920 5.045927 4.093917 36 H 7.308994 8.319236 9.601311 10.029621 9.215267 37 H 8.331968 9.143322 10.509160 11.151465 10.504541 38 H 10.046893 10.631490 12.014680 12.839841 12.369458 39 H 8.150184 8.193471 9.479078 10.608547 10.582965 40 H 5.905600 6.140449 7.479528 8.485594 8.323454 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987079 4.919322 4.974340 4.039215 45 H 3.460954 4.488629 5.708054 6.128961 5.423098 46 H 3.319650 3.649149 4.728172 5.434014 5.217834 47 H 4.008033 4.724403 5.634194 5.957527 5.405623 48 H 2.672063 3.194743 3.927614 4.237051 3.851061 31 32 33 34 35 31 C 0.000000 32 H 6.469373 0.000000 33 H 3.109178 4.161249 0.000000 34 H 4.434734 5.019549 4.977554 0.000000 35 H 2.827618 7.126662 4.781736 3.484904 0.000000 36 H 7.860483 8.791806 8.575414 5.232225 5.211304 37 H 9.129081 8.388779 9.262216 5.634239 6.806499 38 H 11.023202 9.118648 10.880967 7.019131 8.931714 39 H 9.438503 7.378083 9.491106 5.013367 8.081847 40 H 7.131150 6.475439 7.588321 2.757634 5.632770 41 H 3.363394 5.280733 4.246608 3.182435 4.521081 42 H 3.383813 7.972793 4.844632 6.933306 6.052142 43 H 2.132467 7.990614 4.104394 6.554245 4.562398 44 H 2.799273 5.158583 2.679490 3.644377 2.562174 45 H 4.098628 4.601346 3.784798 2.558904 3.028490 46 H 4.242470 7.413629 6.256955 2.654904 3.060089 47 H 4.429257 8.595238 6.840403 3.883512 2.514432 48 H 3.070025 7.888288 5.749627 3.755775 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282626 4.951592 4.297981 0.000000 40 H 4.744289 4.292190 4.950895 2.470332 0.000000 41 H 8.222069 8.816227 10.101228 7.353699 5.458248 42 H 11.090898 12.233729 13.911031 11.584792 9.504017 43 H 9.722483 11.144740 13.113695 11.542239 9.239796 44 H 6.056814 7.088091 9.033745 8.287228 6.107850 45 H 4.864078 5.513235 7.319450 6.656470 4.598522 46 H 5.799441 6.885693 8.469040 6.399376 4.061727 47 H 5.351841 6.962863 8.869219 7.554714 5.163844 48 H 6.691991 8.110931 9.929672 8.105605 5.719788 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973418 4.512971 0.000000 45 H 4.571472 7.186707 6.069025 1.770218 0.000000 46 H 3.490837 6.387810 6.051249 4.763355 4.411030 47 H 4.893585 6.870726 5.983903 4.909991 4.828803 48 H 3.557786 5.132184 4.545754 4.418206 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299613 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595893001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000014 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1366 732. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000061 0.000000704 0.000000198 2 9 0.000000322 0.000001042 0.000000604 3 9 -0.000000349 0.000000458 -0.000000006 4 8 -0.000000183 0.000000126 -0.000000107 5 7 0.000000707 -0.000000158 0.000000388 6 7 0.000000743 -0.000000661 0.000000141 7 7 0.000000824 -0.000000289 0.000000686 8 7 -0.000000129 -0.000000178 -0.000000002 9 7 -0.000000552 -0.000001965 -0.000001129 10 6 0.000000817 -0.000000867 0.000000257 11 6 0.000001012 0.000000039 0.000000456 12 6 0.000000389 0.000000106 0.000000397 13 6 0.000000164 0.000000350 0.000000071 14 6 -0.000000230 0.000000585 0.000000167 15 6 -0.000000421 0.000000765 -0.000000065 16 6 -0.000000439 0.000000445 -0.000000079 17 6 -0.000000040 0.000000249 -0.000000024 18 6 -0.000000099 -0.000000115 -0.000000187 19 6 -0.000000110 -0.000001906 -0.000000620 20 6 -0.000000224 -0.000000509 -0.000000285 21 6 -0.000000128 -0.000000699 -0.000000510 22 6 -0.000000300 -0.000000978 -0.000000446 23 6 -0.000000467 -0.000001229 -0.000000799 24 6 -0.000000440 -0.000001170 -0.000000905 25 6 -0.000000550 -0.000000650 -0.000000531 26 6 -0.000000023 0.000000534 0.000000267 27 6 -0.000000168 0.000000411 0.000000032 28 6 -0.000000018 0.000000556 0.000000101 29 6 -0.000000052 0.000000961 0.000000399 30 6 0.000000178 0.000001121 0.000000476 31 6 0.000000223 0.000000948 0.000000543 32 1 0.000000901 -0.000001075 0.000000202 33 1 0.000000785 0.000000202 0.000000685 34 1 -0.000000156 -0.000000194 -0.000000157 35 1 -0.000000014 0.000000856 0.000000314 36 1 -0.000000049 0.000000257 0.000000013 37 1 0.000000064 -0.000000512 -0.000000182 38 1 -0.000000045 -0.000001202 -0.000000488 39 1 -0.000000615 -0.000001317 -0.000000862 40 1 -0.000000539 -0.000000611 -0.000000537 41 1 -0.000000228 0.000000073 -0.000000130 42 1 0.000000002 0.000001106 0.000000390 43 1 0.000000315 0.000001386 0.000000699 44 1 0.000000607 0.000000436 0.000000583 45 1 0.000000519 0.000000049 0.000000383 46 1 -0.000000747 0.000000530 -0.000000293 47 1 -0.000000731 0.000000979 -0.000000108 48 1 -0.000000583 0.000001009 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000104 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= 7.23D-11 DEPred=-1.03D-11 R=-7.02D+00 Trust test=-7.02D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00293 0.00333 0.00392 0.00761 Eigenvalues --- 0.00900 0.01003 0.01445 0.01515 0.01655 Eigenvalues --- 0.01818 0.01901 0.02045 0.02122 0.02125 Eigenvalues --- 0.02176 0.02188 0.02214 0.02224 0.02229 Eigenvalues --- 0.02239 0.02243 0.02261 0.02262 0.02268 Eigenvalues --- 0.02282 0.02298 0.02302 0.02335 0.02455 Eigenvalues --- 0.02514 0.02586 0.02977 0.03247 0.04379 Eigenvalues --- 0.04693 0.04944 0.05196 0.05426 0.05525 Eigenvalues --- 0.05612 0.06000 0.06691 0.06737 0.07042 Eigenvalues --- 0.07376 0.08422 0.08545 0.09539 0.12726 Eigenvalues --- 0.15304 0.15739 0.15809 0.15985 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16026 0.16103 0.16280 0.17265 0.17308 Eigenvalues --- 0.18776 0.19442 0.21094 0.22037 0.22241 Eigenvalues --- 0.22864 0.23022 0.23254 0.23353 0.23705 Eigenvalues --- 0.24153 0.24453 0.24570 0.24865 0.24998 Eigenvalues --- 0.25016 0.25175 0.25741 0.25892 0.26422 Eigenvalues --- 0.27667 0.29179 0.29627 0.30222 0.30781 Eigenvalues --- 0.32070 0.33086 0.34029 0.34555 0.34661 Eigenvalues --- 0.34708 0.34866 0.34947 0.35085 0.35492 Eigenvalues --- 0.35533 0.35568 0.35594 0.35611 0.35718 Eigenvalues --- 0.35803 0.35939 0.36039 0.36282 0.36358 Eigenvalues --- 0.38864 0.40530 0.40878 0.42397 0.42778 Eigenvalues --- 0.43212 0.43634 0.45907 0.46107 0.46835 Eigenvalues --- 0.46999 0.47260 0.47277 0.47543 0.47823 Eigenvalues --- 0.48263 0.48641 0.49926 0.51994 0.52208 Eigenvalues --- 0.52649 0.53181 0.54062 0.55877 0.60058 Eigenvalues --- 0.65115 0.66956 1.31215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.24572276D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24799854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 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0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000036 0.000004 NO Predicted change in Energy=-6.017299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926442 6.673214 2 9 0 -1.990500 10.818682 2.821764 3 9 0 2.366503 9.377849 -0.055834 4 8 0 1.084621 8.418773 4.468688 5 7 0 1.126020 11.196768 5.089679 6 7 0 2.141871 10.917902 5.937891 7 7 0 2.704242 12.620428 4.567925 8 7 0 -0.492103 7.381563 6.489915 9 7 0 3.768866 4.254766 11.990749 10 6 0 3.060105 11.794865 5.586272 11 6 0 1.482581 12.211085 4.283801 12 6 0 -0.101945 10.427908 5.115422 13 6 0 -0.055164 9.191380 4.179111 14 6 0 -1.350965 8.338833 4.373501 15 6 0 -1.368157 7.117328 3.443816 16 6 0 -1.477976 7.879381 5.803045 17 6 0 -2.193711 7.228994 8.033989 18 6 0 -0.874372 7.013040 7.765466 19 6 0 2.985222 4.722732 11.279112 20 6 0 0.121153 6.430266 8.682391 21 6 0 -0.114469 6.371703 10.060251 22 6 0 0.818127 5.810370 10.914307 23 6 0 2.013879 5.302229 10.397595 24 6 0 2.264534 5.362458 9.024181 25 6 0 1.322711 5.922968 8.178261 26 6 0 0.069159 9.649629 2.729423 27 6 0 1.178339 9.295790 1.965429 28 6 0 1.282417 9.735494 0.657637 29 6 0 0.319167 10.525755 0.057537 30 6 0 -0.792642 10.886034 0.808273 31 6 0 -0.894017 10.445755 2.114498 32 1 0 4.017914 11.846073 6.084904 33 1 0 0.829141 12.615867 3.524602 34 1 0 0.914572 7.975103 5.322573 35 1 0 -2.207731 8.973994 4.140202 36 1 0 -2.743963 7.003295 8.934621 37 1 0 -1.027612 6.782486 10.475263 38 1 0 0.628747 5.771057 11.980550 39 1 0 3.191937 4.968404 8.625190 40 1 0 1.511634 5.964372 7.112851 41 1 0 1.953739 8.678749 2.398040 42 1 0 0.439335 10.848519 -0.969354 43 1 0 -1.581449 11.502779 0.394744 44 1 0 -0.929550 11.081262 4.840461 45 1 0 -0.240715 10.104583 6.146323 46 1 0 -0.485603 6.499232 3.616776 47 1 0 -2.258760 6.512941 3.627390 48 1 0 -1.376607 7.427120 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916670 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648255 4.234181 4.799411 0.000000 5 N 5.481299 3.872865 5.596747 2.846858 0.000000 6 N 5.975067 5.176542 6.192493 3.085771 1.352473 7 N 7.665005 5.323155 5.657521 4.504101 2.188566 8 N 2.551392 5.245409 7.416443 2.765361 4.374331 9 N 9.342164 12.661974 13.165590 9.006972 10.139073 10 C 7.252823 5.839868 6.177088 4.068111 2.084469 11 C 6.630476 4.017292 5.257469 3.817615 1.343657 12 C 4.117654 2.996701 5.825612 2.421327 1.449036 13 C 4.045110 2.869848 4.882008 1.407084 2.499182 14 C 2.847035 2.994419 5.875214 2.438756 3.849177 15 C 3.697958 3.804507 5.595104 2.959770 5.056838 16 C 1.734686 4.217843 7.166023 2.939108 4.277235 17 C 1.718449 6.332016 9.531965 4.987425 5.952546 18 C 2.540095 6.337889 8.790240 4.084419 5.353969 19 C 8.187594 11.551847 12.269228 7.978402 9.147616 20 C 3.984893 7.619988 9.491387 4.757912 6.052841 21 C 4.699827 8.700046 10.841001 6.074034 7.037517 22 C 6.072424 9.922743 11.639088 6.958505 7.939420 23 C 6.758344 10.191149 11.225382 6.762271 7.981721 24 C 6.291582 9.292237 9.928768 5.611218 7.128513 25 C 4.977369 7.977308 8.990330 4.477350 6.114818 26 C 5.273266 2.370106 3.620679 2.360341 3.013536 27 C 6.427484 3.618571 2.346055 2.654100 3.657512 28 C 7.590125 4.070471 1.346177 4.036952 4.669344 29 C 7.835442 3.614045 2.349921 4.948085 5.140401 30 C 6.923294 2.343832 3.605760 4.796888 4.701942 31 C 5.609932 1.357046 4.059773 3.683188 3.673727 32 H 8.040572 6.914091 6.821140 4.791946 3.126519 33 H 6.811600 3.416758 5.066337 4.309543 2.133411 34 H 4.120415 4.772780 5.744829 0.977179 3.236985 35 H 2.847218 2.277793 6.220405 3.354960 4.117782 36 H 2.453749 7.245130 10.610545 6.050305 6.880812 37 H 4.423547 8.705979 11.364855 6.574033 7.288932 38 H 6.769142 10.780646 12.684766 7.977863 8.784630 39 H 7.115258 9.734637 9.771628 5.798477 7.453883 40 H 4.919224 7.364963 7.985779 3.632908 5.623157 41 H 6.569930 4.507313 2.584688 2.260649 3.777626 42 H 8.867061 4.503062 2.590630 5.991023 6.107756 43 H 7.359308 2.554553 4.506071 5.763336 5.428301 44 H 4.184202 2.295583 6.143231 3.359158 2.073841 45 H 3.537514 3.824183 6.767014 2.722669 2.043852 46 H 4.194069 4.642672 5.468913 2.622212 5.180118 47 H 3.433973 4.388667 6.570152 3.939311 5.960978 48 H 4.592927 3.472684 4.882126 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443899 6.430892 0.000000 9 N 9.147764 11.234591 7.628361 0.000000 10 C 1.317518 1.358390 5.736897 9.918304 0.000000 11 C 2.200682 1.319373 5.664857 11.310489 2.087643 12 C 2.439520 3.602996 3.364769 10.018032 3.476899 13 C 3.301689 4.418582 2.967519 10.000753 4.296875 14 C 4.615064 5.900387 2.476533 10.045633 5.733456 15 C 5.743263 6.937735 3.180568 10.374649 6.788150 16 C 4.728010 6.441583 1.300600 8.885656 5.997681 17 C 6.066212 8.066666 2.302805 7.749472 7.378419 18 C 5.261719 7.380619 1.381654 6.857168 6.564666 19 C 8.223140 10.367863 6.488265 1.157375 9.079048 20 C 5.635109 7.868881 2.467387 5.383664 6.855823 21 C 6.538565 8.783924 3.729573 4.825820 7.713954 22 C 7.252855 9.497941 4.874484 3.505067 8.320373 23 C 7.172247 9.381774 5.086604 2.591389 8.148481 24 C 6.356350 8.528170 4.254213 3.505785 7.336757 25 C 5.535309 7.732989 2.876032 4.827177 6.649520 26 C 4.024788 4.376003 4.427239 11.338631 4.659333 27 C 4.397738 4.489386 5.188990 11.516501 4.785073 28 C 5.478853 5.063081 6.534935 12.832000 5.629620 29 C 6.168840 5.515418 7.205525 13.915002 6.300023 30 C 5.909769 5.419530 6.682268 13.777839 6.204749 31 C 4.904883 4.867852 5.356780 12.554329 5.432163 32 H 2.098250 2.150950 6.358941 9.621277 1.081043 33 H 3.229598 2.145821 6.159278 12.256656 3.146701 34 H 3.247298 5.035023 1.921904 8.151839 4.389012 35 H 5.092102 6.132447 3.316681 10.937181 6.148051 36 H 6.940887 8.961203 3.345228 7.701381 8.237584 37 H 6.909054 9.105215 4.065545 5.629589 8.107749 38 H 8.080426 10.303813 5.830703 3.487061 9.115073 39 H 6.612166 8.674832 4.894372 3.488426 7.473484 40 H 5.129833 7.225098 2.532081 5.640190 6.222769 41 H 4.192821 4.561632 4.940473 10.718507 4.593370 42 H 7.114315 6.239465 8.278167 14.917360 7.123218 43 H 6.703110 6.085371 7.437891 14.684241 6.970029 44 H 3.265680 3.955724 4.074290 10.945446 4.121020 45 H 2.526192 4.182534 2.756100 9.189908 3.750483 46 H 5.640553 6.967700 3.005575 9.657203 6.670434 47 H 6.641359 7.925742 3.474138 10.553550 7.747662 48 H 6.090934 6.952297 4.187139 11.338862 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390316 1.551731 0.000000 14 C 4.799101 2.544550 1.563242 0.000000 15 C 5.897342 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976789 2.526439 1.506924 2.481681 17 C 7.238802 4.809009 4.825394 3.916775 4.665157 18 C 6.685573 4.390979 4.275302 3.672913 4.351018 19 C 10.357015 8.948224 8.923160 8.919987 9.277816 20 C 7.390464 5.362292 5.285298 4.937235 5.489332 21 C 8.367575 6.395645 6.522415 6.143097 6.775315 22 C 9.239820 7.469622 7.586616 7.340315 7.892795 23 C 9.240836 7.658371 7.620760 7.538756 7.942783 24 C 8.365784 6.821832 6.596692 6.599959 6.885963 25 C 7.398162 5.630729 5.345490 5.240338 5.575145 26 C 3.312840 2.515549 1.525465 2.537308 2.998130 27 C 3.737159 3.583752 2.536300 3.621044 3.662782 28 C 4.395189 4.718871 3.806043 4.763718 4.652218 29 C 4.696294 5.076329 4.348339 5.118547 5.092281 30 C 4.360240 4.386169 3.844252 4.417105 4.634700 31 C 3.670216 3.103747 2.557296 3.122663 3.615290 32 H 3.131313 4.463667 5.222012 6.637356 7.638464 33 H 1.080377 2.860908 3.596872 4.875091 5.921872 34 H 4.398321 2.663169 1.930601 2.483082 3.078369 35 H 4.910986 2.738477 2.163866 1.091745 2.153379 36 H 8.161794 5.770140 5.884916 4.952567 5.661695 37 H 8.608423 6.547812 6.811017 6.305415 7.047647 38 H 10.071888 8.327673 8.545688 8.269215 8.869943 39 H 8.615450 7.278345 6.938646 7.076341 7.229036 40 H 6.857535 5.149418 4.634141 4.619152 4.804614 41 H 4.031809 3.830085 2.733257 3.865108 3.816632 42 H 5.526353 6.123267 5.431144 6.168452 6.055153 43 H 5.001475 5.062518 4.689728 5.088634 5.345514 44 H 2.721166 1.089682 2.184854 2.813639 4.225608 45 H 3.297892 1.089290 2.176762 2.737412 4.183104 46 H 6.078153 4.222278 2.783731 2.169243 1.091266 47 H 6.848164 4.710951 3.512017 2.171325 1.091859 48 H 5.883820 4.244583 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542292 4.933598 3.763179 2.452215 2.418908 25 C 4.160896 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254476 5.762254 10.289555 6.767927 27 C 4.877450 7.243603 6.562393 10.531970 7.378784 28 C 6.127001 8.530918 7.911050 11.867732 8.756126 29 C 6.576008 8.989270 8.554289 12.911494 9.549887 30 C 5.870042 8.218753 7.962995 12.723877 9.093439 31 C 4.531298 6.861277 6.611910 11.480055 7.764789 32 H 6.783723 7.981267 7.079332 8.876274 7.159794 33 H 5.740068 7.647914 7.230390 11.273096 8.084905 34 H 2.442192 4.191644 3.177044 7.095483 3.782118 35 H 2.120322 4.266942 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597058 2.932725 37 H 4.820335 2.742075 2.723901 4.581660 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184366 5.870689 4.631903 2.673274 3.401474 40 H 3.784259 4.022107 2.686751 4.590302 2.148011 41 H 4.899970 7.146121 6.291427 9.776885 6.921496 42 H 7.639191 10.054554 9.629839 13.929527 10.619716 43 H 6.510717 8.774860 8.659403 13.612238 9.864804 44 H 3.388123 5.161075 5.010901 9.859644 6.123412 45 H 2.569081 3.955564 3.546939 8.106573 4.479196 46 H 2.769366 4.791864 4.198425 8.597324 5.102290 47 H 2.685192 4.464871 4.392073 9.447384 5.587832 48 H 3.436920 5.698833 5.407269 10.257776 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405925 1.384479 0.000000 26 C 8.032406 9.071560 9.026776 7.926127 6.719318 27 C 8.703320 9.610428 9.367395 8.153337 7.070789 28 C 10.083428 10.991881 10.726400 9.491419 8.431890 29 C 10.839671 11.847079 11.707864 10.528285 9.388233 30 C 10.316889 11.423173 11.445984 10.361340 9.133645 31 C 8.963291 10.092318 10.174548 9.141120 7.882812 32 H 7.927716 8.366091 8.089336 7.331503 6.835893 33 H 9.088161 10.046026 10.105985 9.215077 8.166703 34 H 5.106409 5.996905 5.840256 4.727601 3.540169 35 H 6.797105 8.065534 8.393976 7.543050 6.170795 36 H 2.929196 4.246259 5.260321 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264951 9.057815 8.683167 7.416207 6.434554 42 H 11.916407 12.913088 12.745511 11.545516 10.426901 43 H 11.040924 12.199292 12.305700 11.267756 10.007577 44 H 7.077465 8.229720 8.540652 7.772413 6.543821 45 H 5.410098 6.503467 6.798464 6.086550 4.904995 46 H 6.455414 7.445012 7.325281 6.172158 4.940570 47 H 6.782303 7.941033 8.096725 7.135065 5.821120 48 H 7.837369 8.942395 8.944930 7.837945 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628169 5.615799 6.433717 7.193964 7.204579 33 H 3.163613 3.684545 4.089193 4.080341 3.605683 34 H 3.200498 3.617209 4.999591 5.880555 5.636222 35 H 2.762428 4.037160 4.988915 5.045922 4.093913 36 H 7.308983 8.319233 9.601308 10.029612 9.215251 37 H 8.331953 9.143314 10.509151 11.151452 10.504523 38 H 10.046880 10.631484 12.014674 12.839830 12.369442 39 H 8.150195 8.193489 9.479098 10.608564 10.582977 40 H 5.905615 6.140471 7.479551 8.485614 8.323469 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987093 4.919340 4.974358 4.039232 45 H 3.460955 4.488623 5.708050 6.128961 5.423105 46 H 3.319663 3.649163 4.728191 5.434034 5.217854 47 H 4.008037 4.724406 5.634200 5.957536 5.405633 48 H 2.672067 3.194742 3.927618 4.237063 3.851078 31 32 33 34 35 31 C 0.000000 32 H 6.469319 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019590 4.977618 0.000000 35 H 2.827614 7.126666 4.781715 3.484905 0.000000 36 H 7.860466 8.791835 8.575333 5.232226 5.211301 37 H 9.129062 8.388831 9.262156 5.634237 6.806496 38 H 11.023185 9.118712 10.880929 7.019129 8.931712 39 H 9.438512 7.378185 9.491179 5.013373 8.081849 40 H 7.131163 6.475532 7.588392 2.757647 5.632774 41 H 3.363394 5.280693 4.246734 3.182432 4.521076 42 H 3.383812 7.972696 4.844699 6.933304 6.052137 43 H 2.132467 7.990535 4.104379 6.554245 4.562394 44 H 2.799287 5.158582 2.679457 3.644371 2.562165 45 H 4.098636 4.601357 3.784780 2.558894 3.028515 46 H 4.242486 7.413638 6.257018 2.654888 3.060089 47 H 4.429265 8.595249 6.840424 3.883504 2.514430 48 H 3.070041 7.888270 5.749672 3.755759 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316936 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950895 2.470332 0.000000 41 H 8.222071 8.816223 10.101226 7.353719 5.458272 42 H 11.090891 12.233716 13.911021 11.584810 9.504038 43 H 9.722464 11.144719 13.113677 11.542249 9.239809 44 H 6.056737 7.088024 9.033683 8.287210 6.107839 45 H 4.864036 5.513189 7.319400 6.656441 4.598505 46 H 5.799462 6.885699 8.469045 6.399370 4.061720 47 H 5.351876 6.962883 8.869237 7.554713 5.163839 48 H 6.692010 8.110937 9.929676 8.105600 5.719783 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973438 4.512987 0.000000 45 H 4.571461 7.186707 6.069035 1.770218 0.000000 46 H 3.490845 6.387832 6.051269 4.763349 4.411024 47 H 4.893585 6.870735 5.983915 4.909979 4.828811 48 H 3.557777 5.132197 4.545775 4.418210 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595116730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000006 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2251. 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 3.44D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2219 1099. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000679 0.000000238 2 9 0.000000537 0.000001017 0.000000573 3 9 -0.000000103 0.000000370 -0.000000206 4 8 0.000000073 -0.000000337 0.000000163 5 7 0.000000396 0.000000345 0.000000196 6 7 0.000000575 -0.000000055 0.000000585 7 7 0.000001256 -0.000000254 0.000000675 8 7 -0.000000299 0.000000276 -0.000000217 9 7 -0.000000598 -0.000001967 -0.000001183 10 6 0.000001073 -0.000001188 0.000000126 11 6 0.000000674 -0.000000671 0.000000553 12 6 0.000000422 -0.000000352 0.000000255 13 6 -0.000000252 0.000000957 -0.000000097 14 6 -0.000000206 0.000000305 0.000000207 15 6 -0.000000476 0.000000990 -0.000000010 16 6 0.000000259 0.000000413 0.000000203 17 6 -0.000000371 0.000000195 -0.000000021 18 6 -0.000000059 -0.000000017 -0.000000347 19 6 -0.000000328 -0.000001761 -0.000000841 20 6 -0.000000196 -0.000000561 -0.000000221 21 6 -0.000000128 -0.000000599 -0.000000377 22 6 0.000000096 -0.000001246 -0.000000620 23 6 -0.000000568 -0.000001197 -0.000000708 24 6 -0.000000509 -0.000001046 -0.000000635 25 6 -0.000000347 -0.000000855 -0.000000551 26 6 -0.000000097 0.000000494 0.000000259 27 6 0.000000002 0.000000389 -0.000000029 28 6 -0.000000482 0.000000635 0.000000535 29 6 0.000000071 0.000000973 0.000000169 30 6 0.000000278 0.000001078 0.000000460 31 6 0.000000011 0.000000849 0.000000764 32 1 0.000000937 -0.000000977 0.000000212 33 1 0.000000867 0.000000319 0.000000603 34 1 -0.000000083 -0.000000130 -0.000000150 35 1 -0.000000074 0.000000903 0.000000307 36 1 -0.000000042 0.000000085 0.000000056 37 1 -0.000000044 -0.000000539 -0.000000165 38 1 -0.000000122 -0.000001240 -0.000000516 39 1 -0.000000624 -0.000001286 -0.000000897 40 1 -0.000000510 -0.000000545 -0.000000611 41 1 -0.000000273 0.000000168 -0.000000192 42 1 -0.000000053 0.000001103 0.000000423 43 1 0.000000257 0.000001390 0.000000682 44 1 0.000000599 0.000000535 0.000000507 45 1 0.000000552 -0.000000041 0.000000306 46 1 -0.000000736 0.000000505 -0.000000312 47 1 -0.000000722 0.000000958 -0.000000102 48 1 -0.000000557 0.000000935 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000615 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 0.000000110 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= -5.46D-12 DEPred=-6.02D-11 R= 9.07D-02 Trust test= 9.07D-02 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00291 0.00310 0.00390 0.00767 Eigenvalues --- 0.00919 0.01006 0.01467 0.01510 0.01648 Eigenvalues --- 0.01818 0.01910 0.02039 0.02122 0.02125 Eigenvalues --- 0.02176 0.02188 0.02216 0.02223 0.02229 Eigenvalues --- 0.02238 0.02241 0.02260 0.02263 0.02270 Eigenvalues --- 0.02282 0.02298 0.02301 0.02334 0.02475 Eigenvalues --- 0.02514 0.02585 0.02986 0.03244 0.04371 Eigenvalues --- 0.04690 0.04961 0.05172 0.05453 0.05530 Eigenvalues --- 0.05611 0.05986 0.06662 0.06729 0.07124 Eigenvalues --- 0.07353 0.08438 0.08539 0.09524 0.12751 Eigenvalues --- 0.15215 0.15779 0.15822 0.15991 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16030 0.16106 0.16281 0.17283 0.17366 Eigenvalues --- 0.18801 0.19412 0.20903 0.22038 0.22277 Eigenvalues --- 0.22729 0.23015 0.23338 0.23382 0.23732 Eigenvalues --- 0.24190 0.24543 0.24634 0.24886 0.25001 Eigenvalues --- 0.25066 0.25172 0.25719 0.25884 0.26550 Eigenvalues --- 0.27676 0.29185 0.29625 0.30264 0.30866 Eigenvalues --- 0.32032 0.33089 0.34008 0.34554 0.34662 Eigenvalues --- 0.34711 0.34891 0.34939 0.35082 0.35495 Eigenvalues --- 0.35534 0.35571 0.35596 0.35613 0.35720 Eigenvalues --- 0.35806 0.35942 0.36042 0.36278 0.36337 Eigenvalues --- 0.38906 0.40533 0.40805 0.42427 0.42782 Eigenvalues --- 0.43302 0.43675 0.46072 0.46120 0.46840 Eigenvalues --- 0.46994 0.47259 0.47272 0.47559 0.47854 Eigenvalues --- 0.48274 0.48653 0.49959 0.52001 0.52209 Eigenvalues --- 0.52640 0.53215 0.54080 0.55901 0.60067 Eigenvalues --- 0.65184 0.66973 1.31360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.94857229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55029 0.44971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 -0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 -0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 -0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 -0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 -0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.10732 -0.00000 -0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 -0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 -0.00000 -0.00000 -0.00000 2.06814 A73 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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 0.000017 0.000004 NO Predicted change in Energy=-3.887707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977886 7.926436 6.673213 2 9 0 -1.990509 10.818679 2.821758 3 9 0 2.366499 9.377849 -0.055835 4 8 0 1.084619 8.418788 4.468693 5 7 0 1.126015 11.196773 5.089685 6 7 0 2.141843 10.917917 5.937929 7 7 0 2.704271 12.620394 4.567926 8 7 0 -0.492100 7.381573 6.489918 9 7 0 3.768872 4.254764 11.990742 10 6 0 3.060099 11.794855 5.586304 11 6 0 1.482610 12.211060 4.283786 12 6 0 -0.101954 10.427920 5.115417 13 6 0 -0.055169 9.191389 4.179111 14 6 0 -1.350967 8.338837 4.373503 15 6 0 -1.368155 7.117332 3.443820 16 6 0 -1.477975 7.879387 5.803047 17 6 0 -2.193712 7.228987 8.033987 18 6 0 -0.874370 7.013043 7.765466 19 6 0 2.985227 4.722731 11.279107 20 6 0 0.121156 6.430269 8.682390 21 6 0 -0.114466 6.371703 10.060249 22 6 0 0.818131 5.810368 10.914305 23 6 0 2.013883 5.302230 10.397591 24 6 0 2.264538 5.362463 9.024177 25 6 0 1.322714 5.922973 8.178259 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178335 9.295794 1.965429 28 6 0 1.282412 9.735494 0.657636 29 6 0 0.319160 10.525751 0.057533 30 6 0 -0.792650 10.886029 0.808267 31 6 0 -0.894024 10.445754 2.114494 32 1 0 4.017898 11.846064 6.084956 33 1 0 0.829194 12.615830 3.524560 34 1 0 0.914571 7.975119 5.322579 35 1 0 -2.207735 8.973995 4.140203 36 1 0 -2.743964 7.003279 8.934617 37 1 0 -1.027610 6.782484 10.475262 38 1 0 0.628750 5.771052 11.980547 39 1 0 3.191941 4.968410 8.625185 40 1 0 1.511636 5.964381 7.112848 41 1 0 1.953737 8.678757 2.398042 42 1 0 0.439327 10.848512 -0.969359 43 1 0 -1.581459 11.502770 0.394736 44 1 0 -0.929554 11.081277 4.840445 45 1 0 -0.240736 10.104599 6.146318 46 1 0 -0.485599 6.499238 3.616780 47 1 0 -2.258756 6.512942 3.627394 48 1 0 -1.376605 7.427122 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481302 3.872876 5.596754 2.846849 0.000000 6 N 5.975050 5.176553 6.192534 3.085777 1.352474 7 N 7.665010 5.323179 5.657504 4.504066 2.188566 8 N 2.551392 5.245409 7.416440 2.765359 4.374323 9 N 9.342164 12.661978 13.165586 9.006971 10.139071 10 C 7.252813 5.839886 6.177113 4.068096 2.084469 11 C 6.630489 4.017313 5.257438 3.817580 1.343656 12 C 4.117661 2.996698 5.825612 2.421326 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849176 15 C 3.697954 3.804505 5.595101 2.959773 5.056837 16 C 1.734686 4.217844 7.166021 2.939106 4.277231 17 C 1.718449 6.332022 9.531964 4.987424 5.952547 18 C 2.540095 6.337892 8.790238 4.084418 5.353965 19 C 8.187594 11.551851 12.269223 7.978401 9.147613 20 C 3.984893 7.619992 9.491384 4.757911 6.052837 21 C 4.699828 8.700051 10.840999 6.074032 7.037514 22 C 6.072425 9.922748 11.639086 6.958504 7.939417 23 C 6.758344 10.191153 11.225378 6.762270 7.981717 24 C 6.291582 9.292239 9.928763 5.611218 7.128509 25 C 4.977368 7.977310 8.990325 4.477350 6.114813 26 C 5.273267 2.370106 3.620679 2.360342 3.013543 27 C 6.427484 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669353 29 C 7.835444 3.614045 2.349921 4.948086 5.140413 30 C 6.923297 2.343832 3.605760 4.796888 4.701955 31 C 5.609935 1.357046 4.059773 3.683188 3.673739 32 H 8.040554 6.914111 6.821181 4.791936 3.126520 33 H 6.811629 3.416783 5.066267 4.309500 2.133411 34 H 4.120413 4.772779 5.744830 0.977179 3.236974 35 H 2.847219 2.277793 6.220406 3.354960 4.117784 36 H 2.453750 7.245137 10.610544 6.050305 6.880816 37 H 4.423548 8.705985 11.364854 6.574031 7.288929 38 H 6.769143 10.780652 12.684764 7.977861 8.784628 39 H 7.115257 9.734638 9.771622 5.798477 7.453879 40 H 4.919222 7.364963 7.985773 3.632907 5.623151 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991024 6.107769 43 H 7.359311 2.554553 4.506071 5.763337 5.428315 44 H 4.184223 2.295578 6.143223 3.359158 2.073843 45 H 3.537514 3.824174 6.767018 2.722673 2.043850 46 H 4.194064 4.642670 5.468909 2.622215 5.180114 47 H 3.433967 4.388665 6.570148 3.939313 5.960977 48 H 4.592924 3.472681 4.882123 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430870 0.000000 9 N 9.147752 11.234559 7.628360 0.000000 10 C 1.317518 1.358390 5.736871 9.918273 0.000000 11 C 2.200682 1.319373 5.664843 11.310474 2.087643 12 C 2.439519 3.602997 3.364773 10.018045 3.476899 13 C 3.301696 4.418570 2.967519 10.000756 4.296873 14 C 4.615062 5.900380 2.476533 10.045632 5.733450 15 C 5.743267 6.937720 3.180567 10.374643 6.788143 16 C 4.727996 6.441572 1.300600 8.885655 5.997665 17 C 6.066193 8.066664 2.302805 7.749472 7.378402 18 C 5.261699 7.380604 1.381654 6.857168 6.564641 19 C 8.223126 10.367833 6.488264 1.157375 9.079016 20 C 5.635089 7.868859 2.467387 5.383664 6.855794 21 C 6.538541 8.783907 3.729573 4.825821 7.713924 22 C 7.252833 9.497920 4.874483 3.505067 8.320342 23 C 7.172231 9.381746 5.086603 2.591389 8.148449 24 C 6.356339 8.528136 4.254213 3.505784 7.336726 25 C 5.535297 7.732958 2.876032 4.827176 6.649491 26 C 4.024811 4.375999 4.427238 11.338632 4.659346 27 C 4.397770 4.489369 5.188988 11.516499 4.785089 28 C 5.478890 5.063073 6.534933 12.831998 5.629646 29 C 6.168876 5.515427 7.205524 13.915001 6.300055 30 C 5.909797 5.419550 6.682267 13.777840 6.204779 31 C 4.904905 4.867866 5.356779 12.554331 5.432185 32 H 2.098250 2.150949 6.358911 9.621234 1.081043 33 H 3.229598 2.145821 6.159270 12.256645 3.146701 34 H 3.247293 5.034988 1.921901 8.151839 4.388988 35 H 5.092100 6.132453 3.316681 10.937181 6.148051 36 H 6.940867 8.961207 3.345228 7.701380 8.237569 37 H 6.909025 9.105204 4.065544 5.629590 8.107721 38 H 8.080402 10.303796 5.830702 3.487061 9.115042 39 H 6.612161 8.674792 4.894372 3.488426 7.473454 40 H 5.129826 7.225062 2.532081 5.640190 6.222741 41 H 4.192853 4.561601 4.940471 10.718503 4.593378 42 H 7.114352 6.239477 8.278166 14.917358 7.123253 43 H 6.703136 6.085399 7.437891 14.684243 6.970062 44 H 3.265676 3.955734 4.074302 10.945466 4.121023 45 H 2.526182 4.182536 2.756105 9.189930 3.750478 46 H 5.640559 6.967675 3.005574 9.657195 6.670424 47 H 6.641359 7.925731 3.474138 10.553541 7.747654 48 H 6.090945 6.952286 4.187138 11.338856 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897328 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976792 2.526439 1.506924 2.481681 17 C 7.238812 4.809019 4.825397 3.916775 4.665152 18 C 6.685569 4.390987 4.275304 3.672912 4.351014 19 C 10.357000 8.948236 8.923164 8.919986 9.277810 20 C 7.390455 5.362303 5.285300 4.937235 5.489328 21 C 8.367573 6.395656 6.522418 6.143096 6.775311 22 C 9.239815 7.469634 7.586619 7.340315 7.892790 23 C 9.240823 7.658383 7.620763 7.538755 7.942777 24 C 8.365764 6.821843 6.596694 6.599958 6.885957 25 C 7.398144 5.630739 5.345492 5.240337 5.575140 26 C 3.312826 2.515548 1.525465 2.537308 2.998128 27 C 3.737130 3.583752 2.536301 3.621044 3.662779 28 C 4.395165 4.718871 3.806042 4.763718 4.652214 29 C 4.696286 5.076328 4.348339 5.118546 5.092278 30 C 4.360246 4.386168 3.844252 4.417104 4.634697 31 C 3.670221 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596850 4.875087 5.921853 34 H 4.398290 2.663169 1.930602 2.483082 3.078372 35 H 4.910993 2.738476 2.163866 1.091745 2.153379 36 H 8.161810 5.770153 5.884920 4.952567 5.661688 37 H 8.608428 6.547823 6.811020 6.305415 7.047643 38 H 10.071887 8.327686 8.545692 8.269215 8.869938 39 H 8.615424 7.278356 6.938648 7.076340 7.229030 40 H 6.857510 5.149426 4.634142 4.619150 4.804608 41 H 4.031768 3.830087 2.733258 3.865108 3.816630 42 H 5.526347 6.123266 5.431144 6.168452 6.055150 43 H 5.001490 5.062517 4.689727 5.088634 5.345511 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078129 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710951 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877449 7.243603 6.562391 10.531968 7.378783 28 C 6.127000 8.530918 7.911049 11.867730 8.756124 29 C 6.576007 8.989271 8.554289 12.911494 9.549887 30 C 5.870042 8.218756 7.962996 12.723878 9.093440 31 C 4.531298 6.861281 6.611912 11.480057 7.764791 32 H 6.783702 7.981241 7.079300 8.876231 7.159755 33 H 5.740072 7.647938 7.230396 11.273086 8.084905 34 H 2.442190 4.191643 3.177043 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820334 2.742077 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401479 39 H 6.184365 5.870688 4.631903 2.673273 3.401474 40 H 3.784258 4.022105 2.686751 4.590302 2.148010 41 H 4.899969 7.146120 6.291425 9.776882 6.921494 42 H 7.639191 10.054555 9.629838 13.929526 10.619716 43 H 6.510718 8.774864 8.659405 13.612240 9.864806 44 H 3.388137 5.161099 5.010920 9.859664 6.123431 45 H 2.569079 3.955572 3.546950 8.106594 4.479211 46 H 2.769365 4.791857 4.198420 8.597316 5.102285 47 H 2.685191 4.464864 4.392068 9.447376 5.587826 48 H 3.436920 5.698829 5.407266 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071561 9.026777 7.926126 6.719318 27 C 8.703319 9.610428 9.367393 8.153334 7.070787 28 C 10.083427 10.991880 10.726397 9.491416 8.431886 29 C 10.839672 11.847080 11.707863 10.528283 9.388231 30 C 10.316891 11.423175 11.445985 10.361339 9.133645 31 C 8.963294 10.092321 10.174550 9.141121 7.882812 32 H 7.927673 8.366046 8.089292 7.331464 6.835856 33 H 9.088170 10.046032 10.105978 9.215060 8.166689 34 H 5.106406 5.996903 5.840255 4.727601 3.540169 35 H 6.797106 8.065535 8.393976 7.543049 6.170794 36 H 2.929197 4.246259 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683164 7.416203 6.434551 42 H 11.916407 12.913088 12.745510 11.545514 10.426899 43 H 11.040927 12.199295 12.305702 11.267756 10.007577 44 H 7.077486 8.229742 8.540672 7.772430 6.543838 45 H 5.410112 6.503485 6.798484 6.086569 4.905013 46 H 6.455408 7.445006 7.325274 6.172151 4.940563 47 H 6.782297 7.941026 8.096717 7.135058 5.821113 48 H 7.837365 8.942390 8.944925 7.837939 6.554823 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615825 6.433754 7.194006 7.204616 33 H 3.163579 3.684485 4.089132 4.080300 3.605668 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308986 8.319233 9.601308 10.029614 9.215256 37 H 8.331955 9.143314 10.509151 11.151454 10.504527 38 H 10.046883 10.631483 12.014674 12.839832 12.369446 39 H 8.150194 8.193486 9.479094 10.608561 10.582976 40 H 5.905613 6.140467 7.479545 8.485610 8.323467 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974349 4.039223 45 H 3.460954 4.488626 5.708051 6.128960 5.423101 46 H 3.319660 3.649159 4.728186 5.434030 5.217850 47 H 4.008035 4.724404 5.634197 5.957533 5.405630 48 H 2.672065 3.194740 3.927615 4.237059 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019568 4.977585 0.000000 35 H 2.827615 7.126665 4.781727 3.484905 0.000000 36 H 7.860471 8.791809 8.575366 5.232225 5.211302 37 H 9.129066 8.388789 9.262176 5.634234 6.806497 38 H 11.023189 9.118666 10.880941 7.019127 8.931712 39 H 9.438512 7.378149 9.491152 5.013374 8.081848 40 H 7.131161 6.475500 7.588367 2.757648 5.632772 41 H 3.363394 5.280713 4.246667 3.182434 4.521077 42 H 3.383813 7.972744 4.844659 6.933305 6.052138 43 H 2.132467 7.990573 4.104382 6.554245 4.562395 44 H 2.799279 5.158583 2.679477 3.644375 2.562172 45 H 4.098631 4.601350 3.784791 2.558899 3.028506 46 H 4.242483 7.413630 6.256987 2.654891 3.060090 47 H 4.429263 8.595241 6.840413 3.883505 2.514430 48 H 3.070037 7.888275 5.749648 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316939 0.000000 38 H 4.708638 2.456095 0.000000 39 H 6.282627 4.951592 4.297981 0.000000 40 H 4.744290 4.292190 4.950895 2.470333 0.000000 41 H 8.222070 8.816222 10.101225 7.353715 5.458268 42 H 11.090893 12.233718 13.911022 11.584807 9.504033 43 H 9.722470 11.144724 13.113682 11.542249 9.239807 44 H 6.056765 7.088046 9.033706 8.287226 6.107852 45 H 4.864047 5.513201 7.319417 6.656462 4.598521 46 H 5.799453 6.885694 8.469039 6.399363 4.061712 47 H 5.351866 6.962878 8.869230 7.554706 5.163832 48 H 6.692004 8.110934 9.929672 8.105594 5.719777 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973428 4.512978 0.000000 45 H 4.571466 7.186706 6.069030 1.770219 0.000000 46 H 3.490843 6.387828 6.051266 4.763354 4.411025 47 H 4.893583 6.870732 5.983912 4.909986 4.828807 48 H 3.557776 5.132193 4.545771 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598626859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1400 612. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000038 0.000000646 0.000000220 2 9 0.000000346 0.000001062 0.000000622 3 9 -0.000000330 0.000000441 -0.000000026 4 8 -0.000000091 -0.000000066 -0.000000110 5 7 0.000000641 -0.000000005 0.000000287 6 7 0.000000956 -0.000000891 0.000000209 7 7 0.000000693 -0.000000424 0.000000610 8 7 -0.000000124 -0.000000027 -0.000000141 9 7 -0.000000371 -0.000002097 -0.000000962 10 6 0.000000818 -0.000000672 0.000000244 11 6 0.000000958 0.000000141 0.000000524 12 6 0.000000359 0.000000071 0.000000358 13 6 0.000000034 0.000000311 0.000000200 14 6 -0.000000132 0.000000601 0.000000141 15 6 -0.000000556 0.000000799 -0.000000081 16 6 -0.000000267 0.000000469 -0.000000008 17 6 -0.000000084 0.000000245 0.000000010 18 6 -0.000000250 -0.000000118 -0.000000046 19 6 -0.000000790 -0.000001485 -0.000001252 20 6 -0.000000231 -0.000000503 -0.000000376 21 6 -0.000000109 -0.000000698 -0.000000277 22 6 -0.000000016 -0.000001156 -0.000000586 23 6 -0.000000238 -0.000001371 -0.000000639 24 6 -0.000000497 -0.000001131 -0.000000524 25 6 -0.000000364 -0.000000754 -0.000000530 26 6 0.000000027 0.000000547 0.000000254 27 6 -0.000000079 0.000000356 0.000000030 28 6 -0.000000131 0.000000603 0.000000065 29 6 -0.000000006 0.000000951 0.000000377 30 6 0.000000193 0.000001097 0.000000527 31 6 0.000000115 0.000000962 0.000000393 32 1 0.000000924 -0.000001093 0.000000221 33 1 0.000000872 0.000000233 0.000000776 34 1 -0.000000168 -0.000000101 -0.000000165 35 1 -0.000000010 0.000000898 0.000000317 36 1 -0.000000049 0.000000191 0.000000020 37 1 0.000000010 -0.000000527 -0.000000178 38 1 -0.000000112 -0.000001212 -0.000000538 39 1 -0.000000647 -0.000001272 -0.000000904 40 1 -0.000000504 -0.000000587 -0.000000586 41 1 -0.000000251 0.000000106 -0.000000115 42 1 -0.000000007 0.000001099 0.000000408 43 1 0.000000301 0.000001383 0.000000713 44 1 0.000000612 0.000000454 0.000000561 45 1 0.000000477 0.000000013 0.000000368 46 1 -0.000000693 0.000000533 -0.000000276 47 1 -0.000000694 0.000000996 -0.000000102 48 1 -0.000000571 0.000000978 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000600 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 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= -2.91D-11 DEPred=-3.89D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00134 0.00301 0.00336 0.00405 0.00775 Eigenvalues --- 0.00878 0.01009 0.01485 0.01525 0.01659 Eigenvalues --- 0.01818 0.01906 0.02049 0.02123 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02239 0.02245 0.02262 0.02262 0.02269 Eigenvalues --- 0.02282 0.02297 0.02302 0.02335 0.02457 Eigenvalues --- 0.02517 0.02599 0.02980 0.03247 0.04384 Eigenvalues --- 0.04697 0.04950 0.05207 0.05428 0.05531 Eigenvalues --- 0.05610 0.06000 0.06738 0.06777 0.07087 Eigenvalues --- 0.07545 0.08510 0.08550 0.09549 0.12675 Eigenvalues --- 0.15447 0.15764 0.15852 0.15991 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16028 0.16117 0.16290 0.17292 0.17458 Eigenvalues --- 0.18781 0.19443 0.21106 0.22037 0.22297 Eigenvalues --- 0.22899 0.23016 0.23325 0.23531 0.23782 Eigenvalues --- 0.24187 0.24508 0.24614 0.24887 0.25000 Eigenvalues --- 0.25064 0.25190 0.25753 0.25886 0.26549 Eigenvalues --- 0.27796 0.29238 0.29639 0.30258 0.30805 Eigenvalues --- 0.32223 0.33098 0.34106 0.34564 0.34666 Eigenvalues --- 0.34711 0.34907 0.34962 0.35091 0.35501 Eigenvalues --- 0.35535 0.35572 0.35598 0.35617 0.35723 Eigenvalues --- 0.35811 0.35940 0.36044 0.36301 0.36358 Eigenvalues --- 0.39072 0.40596 0.40702 0.42481 0.42807 Eigenvalues --- 0.43295 0.43733 0.46096 0.46122 0.46831 Eigenvalues --- 0.47003 0.47270 0.47320 0.47599 0.47854 Eigenvalues --- 0.48289 0.48651 0.49951 0.52017 0.52318 Eigenvalues --- 0.52638 0.53238 0.54070 0.55893 0.60080 Eigenvalues --- 0.65107 0.67048 1.31305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.03473297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38760 0.61240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 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R50 2.61189 -0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 -0.00000 1.79144 A7 1.78795 0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 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=-3.283525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926425 6.673209 2 9 0 -1.990501 10.818688 2.821767 3 9 0 2.366491 9.377840 -0.055841 4 8 0 1.084620 8.418779 4.468689 5 7 0 1.126024 11.196771 5.089680 6 7 0 2.141867 10.917905 5.937903 7 7 0 2.704267 12.620405 4.567919 8 7 0 -0.492099 7.381576 6.489921 9 7 0 3.768868 4.254774 11.990753 10 6 0 3.060114 11.794851 5.586278 11 6 0 1.482602 12.211072 4.283791 12 6 0 -0.101944 10.427915 5.115420 13 6 0 -0.055165 9.191386 4.179111 14 6 0 -1.350966 8.338840 4.373505 15 6 0 -1.368161 7.117336 3.443820 16 6 0 -1.477974 7.879387 5.803048 17 6 0 -2.193716 7.228975 8.033983 18 6 0 -0.874372 7.013040 7.765466 19 6 0 2.985223 4.722738 11.279116 20 6 0 0.121154 6.430268 8.682393 21 6 0 -0.114479 6.371685 10.060249 22 6 0 0.818117 5.810352 10.914307 23 6 0 2.013880 5.302235 10.397598 24 6 0 2.264546 5.362485 9.024187 25 6 0 1.322723 5.922992 8.178266 26 6 0 0.069156 9.649632 2.729422 27 6 0 1.178334 9.295789 1.965426 28 6 0 1.282408 9.735489 0.657633 29 6 0 0.319158 10.525751 0.057533 30 6 0 -0.792649 10.886034 0.808272 31 6 0 -0.894021 10.445758 2.114498 32 1 0 4.017920 11.846055 6.084915 33 1 0 0.829173 12.615852 3.524583 34 1 0 0.914574 7.975115 5.322577 35 1 0 -2.207732 8.974001 4.140207 36 1 0 -2.743971 7.003261 8.934610 37 1 0 -1.027632 6.782449 10.475259 38 1 0 0.628728 5.771023 11.980547 39 1 0 3.191957 4.968448 8.625198 40 1 0 1.511653 5.964412 7.112858 41 1 0 1.953734 8.678749 2.398036 42 1 0 0.439323 10.848512 -0.969359 43 1 0 -1.581456 11.502779 0.394743 44 1 0 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6.332024 9.531965 4.987428 5.952562 18 C 2.540095 6.337891 8.790241 4.084421 5.353972 19 C 8.187594 11.551848 12.269232 7.978404 9.147613 20 C 3.984893 7.619990 9.491389 4.757914 6.052842 21 C 4.699827 8.700053 10.841009 6.074042 7.037532 22 C 6.072424 9.922750 11.639097 6.958513 7.939432 23 C 6.758344 10.191150 11.225386 6.762273 7.981719 24 C 6.291582 9.292233 9.928765 5.611214 7.128497 25 C 4.977369 7.977304 8.990326 4.477344 6.114801 26 C 5.273270 2.370106 3.620679 2.360342 3.013541 27 C 6.427485 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669352 29 C 7.835444 3.614045 2.349921 4.948086 5.140409 30 C 6.923297 2.343832 3.605760 4.796888 4.701949 31 C 5.609937 1.357046 4.059773 3.683189 3.673733 32 H 8.040581 6.914098 6.821157 4.791937 3.126520 33 H 6.811629 3.416769 5.066311 4.309526 2.133411 34 H 4.120418 4.772779 5.744831 0.977179 3.236977 35 H 2.847219 2.277793 6.220404 3.354960 4.117782 36 H 2.453749 7.245140 10.610545 6.050310 6.880833 37 H 4.423547 8.705991 11.364867 6.574045 7.288959 38 H 6.769142 10.780656 12.684778 7.977873 8.784651 39 H 7.115258 9.734628 9.771621 5.798467 7.453856 40 H 4.919225 7.364953 7.985768 3.632892 5.623125 41 H 6.569931 4.507313 2.584688 2.260652 3.777630 42 H 8.867061 4.503062 2.590631 5.991024 6.107765 43 H 7.359311 2.554553 4.506071 5.763337 5.428308 44 H 4.184227 2.295579 6.143229 3.359159 2.073842 45 H 3.537531 3.824178 6.767017 2.722670 2.043851 46 H 4.194056 4.642671 5.468907 2.622214 5.180117 47 H 3.433954 4.388665 6.570146 3.939312 5.960977 48 H 4.592916 3.472683 4.882120 3.366121 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443885 6.430877 0.000000 9 N 9.147755 11.234573 7.628361 0.000000 10 C 1.317518 1.358390 5.736879 9.918286 0.000000 11 C 2.200682 1.319373 5.664846 11.310480 2.087643 12 C 2.439519 3.602997 3.364767 10.018036 3.476899 13 C 3.301691 4.418575 2.967519 10.000756 4.296872 14 C 4.615062 5.900382 2.476534 10.045633 5.733451 15 C 5.743263 6.937726 3.180572 10.374651 6.788143 16 C 4.728004 6.441579 1.300600 8.885655 5.997674 17 C 6.066220 8.066681 2.302805 7.749472 7.378429 18 C 5.261716 7.380618 1.381654 6.857168 6.564660 19 C 8.223131 10.367847 6.488265 1.157375 9.079030 20 C 5.635103 7.868874 2.467387 5.383664 6.855813 21 C 6.538574 8.783936 3.729574 4.825820 7.713961 22 C 7.252861 9.497948 4.874485 3.505066 8.320376 23 C 7.172239 9.381760 5.086604 2.591389 8.148465 24 C 6.356326 8.528135 4.254213 3.505784 7.336721 25 C 5.535284 7.732957 2.876031 4.827176 6.649486 26 C 4.024798 4.376000 4.427238 11.338633 4.659337 27 C 4.397753 4.489378 5.188990 11.516505 4.785078 28 C 5.478871 5.063078 6.534934 12.832004 5.629631 29 C 6.168858 5.515424 7.205525 13.915006 6.300037 30 C 5.909782 5.419540 6.682267 13.777842 6.204762 31 C 4.904892 4.867858 5.356779 12.554331 5.432172 32 H 2.098250 2.150949 6.358921 9.621253 1.081043 33 H 3.229598 2.145821 6.159272 12.256650 3.146701 34 H 3.247289 5.035001 1.921903 8.151840 4.388994 35 H 5.092100 6.132449 3.316680 10.937180 6.148050 36 H 6.940900 8.961227 3.345228 7.701380 8.237600 37 H 6.909074 9.105244 4.065547 5.629589 8.107773 38 H 8.080441 10.303832 5.830704 3.487061 9.115088 39 H 6.612131 8.674780 4.894371 3.488426 7.473433 40 H 5.129792 7.225046 2.532080 5.640190 6.222716 41 H 4.192836 4.561617 4.940474 10.718511 4.593371 42 H 7.114333 6.239472 8.278167 14.917364 7.123234 43 H 6.703122 6.085384 7.437890 14.684243 6.970044 44 H 3.265678 3.955730 4.074291 10.945452 4.121023 45 H 2.526188 4.182536 2.756096 9.189915 3.750482 46 H 5.640555 6.967686 3.005581 9.657206 6.670426 47 H 6.641357 7.925735 3.474143 10.553551 7.747655 48 H 6.090937 6.952289 4.187143 11.338865 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390308 1.551730 0.000000 14 C 4.799098 2.544549 1.563242 0.000000 15 C 5.897334 3.918863 2.562479 1.535149 0.000000 16 C 5.462294 2.976791 2.526440 1.506924 2.481681 17 C 7.238822 4.809026 4.825401 3.916775 4.665147 18 C 6.685576 4.390987 4.275306 3.672913 4.351016 19 C 10.357006 8.948228 8.923163 8.919988 9.277818 20 C 7.390462 5.362299 5.285301 4.937236 5.489332 21 C 8.367591 6.395662 6.522424 6.143098 6.775312 22 C 9.239832 7.469637 7.586624 7.340317 7.892794 23 C 9.240829 7.658376 7.620763 7.538757 7.942785 24 C 8.365759 6.821826 6.596689 6.599958 6.885968 25 C 7.398138 5.630722 5.345486 5.240337 5.575150 26 C 3.312834 2.515549 1.525465 2.537308 2.998127 27 C 3.737148 3.583753 2.536301 3.621043 3.662778 28 C 4.395181 4.718872 3.806042 4.763716 4.652213 29 C 4.696293 5.076329 4.348339 5.118545 5.092276 30 C 4.360244 4.386169 3.844252 4.417104 4.634696 31 C 3.670219 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222009 6.637351 7.638458 33 H 1.080377 2.860910 3.596863 4.875091 5.921865 34 H 4.398303 2.663166 1.930602 2.483084 3.078375 35 H 4.910989 2.738476 2.163866 1.091745 2.153379 36 H 8.161822 5.770162 5.884925 4.952566 5.661682 37 H 8.608455 6.547839 6.811031 6.305418 7.047642 38 H 10.071911 8.327694 8.545700 8.269217 8.869940 39 H 8.615411 7.278331 6.938638 7.076340 7.229044 40 H 6.857494 5.149399 4.634128 4.619150 4.804623 41 H 4.031792 3.830088 2.733258 3.865107 3.816629 42 H 5.526354 6.123268 5.431144 6.168451 6.055148 43 H 5.001483 5.062517 4.689727 5.088633 5.345510 44 H 2.721173 1.089682 2.184855 2.813641 4.225609 45 H 3.297895 1.089290 2.176761 2.737409 4.183102 46 H 6.078141 4.222278 2.783732 2.169243 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762257 10.289557 6.767929 27 C 4.877449 7.243605 6.562394 10.531974 7.378786 28 C 6.127000 8.530919 7.911051 11.867736 8.756128 29 C 6.576007 8.989272 8.554291 12.911498 9.549890 30 C 5.870041 8.218757 7.962997 12.723879 9.093441 31 C 4.531298 6.861282 6.611913 11.480057 7.764791 32 H 6.783713 7.981273 7.079323 8.876251 7.159779 33 H 5.740072 7.647940 7.230399 11.273091 8.084908 34 H 2.442193 4.191648 3.177047 7.095484 3.782120 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784257 4.022108 2.686751 4.590302 2.148011 41 H 4.899970 7.146123 6.291429 9.776890 6.921500 42 H 7.639190 10.054556 9.629840 13.929531 10.619718 43 H 6.510717 8.774864 8.659405 13.612240 9.864805 44 H 3.388131 5.161098 5.010913 9.859651 6.123422 45 H 2.569081 3.955583 3.546949 8.106579 4.479204 46 H 2.769365 4.791853 4.198423 8.597327 5.102291 47 H 2.685191 4.464856 4.392069 9.447385 5.587830 48 H 3.436920 5.698825 5.407267 10.257779 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026779 7.926123 6.719314 27 C 8.703328 9.610437 9.367398 8.153333 7.070785 28 C 10.083436 10.991889 10.726403 9.491416 8.431885 29 C 10.839679 11.847087 11.707867 10.528282 9.388229 30 C 10.316896 11.423180 11.445986 10.361336 9.133641 31 C 8.963299 10.092326 10.174550 9.141116 7.882807 32 H 7.927720 8.366091 8.089314 7.331461 6.835853 33 H 9.088181 10.046042 10.105982 9.215057 8.166684 34 H 5.106415 5.996911 5.840257 4.727597 3.540163 35 H 6.797106 8.065535 8.393975 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264960 9.057825 8.683171 7.416204 6.434550 42 H 11.916414 12.913096 12.745514 11.545513 10.426897 43 H 11.040931 12.199299 12.305702 11.267752 10.007573 44 H 7.077485 8.229738 8.540660 7.772410 6.543818 45 H 5.410117 6.503485 6.798471 6.086545 4.904990 46 H 6.455411 7.445011 7.325284 6.172165 4.940576 47 H 6.782295 7.941028 8.096726 7.135072 5.821127 48 H 7.837367 8.942394 8.944933 7.837950 6.554833 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628174 5.615808 6.433732 7.193982 7.204594 33 H 3.163601 3.684522 4.089171 4.080328 3.605680 34 H 3.200499 3.617211 4.999592 5.880557 5.636223 35 H 2.762428 4.037160 4.988914 5.045922 4.093913 36 H 7.308989 8.319236 9.601310 10.029616 9.215257 37 H 8.331967 9.143327 10.509163 11.151465 10.504536 38 H 10.046892 10.631496 12.014686 12.839842 12.369454 39 H 8.150187 8.193481 9.479091 10.608557 10.582969 40 H 5.905603 6.140458 7.479539 8.485603 8.323459 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987092 4.919337 4.974355 4.039229 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319660 3.649159 4.728185 5.434029 5.217850 47 H 4.008035 4.724402 5.634195 5.957531 5.405628 48 H 2.672065 3.194738 3.927612 4.237057 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469328 0.000000 33 H 3.109187 4.161249 0.000000 34 H 4.434734 5.019571 4.977602 0.000000 35 H 2.827614 7.126663 4.781722 3.484906 0.000000 36 H 7.860473 8.791848 8.575367 5.232230 5.211302 37 H 9.129075 8.388851 9.262192 5.634248 6.806498 38 H 11.023195 9.118724 10.880955 7.019138 8.931713 39 H 9.438504 7.378125 9.491144 5.013365 8.081847 40 H 7.131152 6.475474 7.588356 2.757632 5.632770 41 H 3.363394 5.280698 4.246708 3.182435 4.521076 42 H 3.383813 7.972718 4.844687 6.933306 6.052137 43 H 2.132467 7.990551 4.104384 6.554245 4.562394 44 H 2.799283 5.158584 2.679467 3.644371 2.562167 45 H 4.098633 4.601355 3.784786 2.558892 3.028510 46 H 4.242483 7.413630 6.257005 2.654895 3.060090 47 H 4.429262 8.595242 6.840420 3.883509 2.514430 48 H 3.070037 7.888268 5.749663 3.755764 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297980 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816237 10.101239 7.353712 5.458260 42 H 11.090893 12.233728 13.911033 11.584803 9.504028 43 H 9.722470 11.144731 13.113687 11.542242 9.239799 44 H 6.056766 7.088054 9.033708 8.287200 6.107825 45 H 4.864060 5.513218 7.319423 6.656430 4.598487 46 H 5.799448 6.885693 8.469042 6.399381 4.061731 47 H 5.351856 6.962870 8.869228 7.554726 5.163854 48 H 6.691999 8.110933 9.929674 8.105608 5.719790 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973435 4.512983 0.000000 45 H 4.571464 7.186708 6.069032 1.770219 0.000000 46 H 3.490842 6.387826 6.051265 4.763351 4.411024 47 H 4.893582 6.870730 5.983910 4.909981 4.828809 48 H 3.557774 5.132191 4.545770 4.418209 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594424050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1400 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1400 612. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000012 0.000000649 0.000000137 2 9 0.000000309 0.000001061 0.000000610 3 9 -0.000000352 0.000000463 -0.000000014 4 8 -0.000000159 0.000000017 -0.000000105 5 7 0.000000756 -0.000000184 0.000000396 6 7 0.000000537 -0.000000471 0.000000212 7 7 0.000000995 -0.000000478 0.000000374 8 7 -0.000000174 -0.000000027 -0.000000023 9 7 -0.000000460 -0.000002043 -0.000001061 10 6 0.000000807 -0.000000752 0.000000415 11 6 0.000000840 -0.000000099 0.000000567 12 6 0.000000500 0.000000179 0.000000443 13 6 0.000000101 0.000000420 0.000000149 14 6 -0.000000174 0.000000638 0.000000157 15 6 -0.000000519 0.000000759 -0.000000084 16 6 -0.000000325 0.000000398 0.000000029 17 6 -0.000000092 0.000000215 0.000000047 18 6 -0.000000109 -0.000000083 -0.000000299 19 6 -0.000000467 -0.000001682 -0.000000941 20 6 -0.000000236 -0.000000507 -0.000000303 21 6 -0.000000127 -0.000000712 -0.000000309 22 6 -0.000000153 -0.000001078 -0.000000524 23 6 -0.000000355 -0.000001306 -0.000000709 24 6 -0.000000495 -0.000001139 -0.000000732 25 6 -0.000000372 -0.000000734 -0.000000560 26 6 0.000000086 0.000000507 0.000000240 27 6 -0.000000200 0.000000414 0.000000089 28 6 -0.000000045 0.000000552 0.000000091 29 6 -0.000000021 0.000000952 0.000000363 30 6 0.000000134 0.000001106 0.000000521 31 6 0.000000234 0.000000906 0.000000493 32 1 0.000000928 -0.000001046 0.000000240 33 1 0.000000880 0.000000193 0.000000638 34 1 -0.000000157 -0.000000108 -0.000000183 35 1 -0.000000020 0.000000878 0.000000313 36 1 -0.000000051 0.000000194 0.000000033 37 1 0.000000031 -0.000000506 -0.000000186 38 1 -0.000000088 -0.000001212 -0.000000516 39 1 -0.000000621 -0.000001294 -0.000000893 40 1 -0.000000524 -0.000000592 -0.000000551 41 1 -0.000000236 0.000000119 -0.000000117 42 1 -0.000000007 0.000001100 0.000000388 43 1 0.000000289 0.000001383 0.000000694 44 1 0.000000632 0.000000425 0.000000565 45 1 0.000000473 0.000000025 0.000000311 46 1 -0.000000720 0.000000539 -0.000000285 47 1 -0.000000708 0.000000981 -0.000000107 48 1 -0.000000578 0.000000981 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000593 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 0.000000037 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= -3.96D-11 DEPred=-3.28D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00235 0.00285 0.00320 0.00394 0.00747 Eigenvalues --- 0.00891 0.01006 0.01459 0.01498 0.01646 Eigenvalues --- 0.01818 0.01908 0.02028 0.02121 0.02125 Eigenvalues --- 0.02176 0.02188 0.02215 0.02223 0.02229 Eigenvalues --- 0.02239 0.02242 0.02260 0.02262 0.02269 Eigenvalues --- 0.02282 0.02298 0.02302 0.02332 0.02470 Eigenvalues --- 0.02513 0.02572 0.02980 0.03236 0.04368 Eigenvalues --- 0.04693 0.04942 0.05180 0.05446 0.05540 Eigenvalues --- 0.05611 0.05987 0.06616 0.06729 0.07112 Eigenvalues --- 0.07292 0.08455 0.08538 0.09534 0.12760 Eigenvalues --- 0.15310 0.15759 0.15826 0.15989 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16033 0.16113 0.16284 0.17285 0.17364 Eigenvalues --- 0.18849 0.19365 0.21002 0.22037 0.22260 Eigenvalues --- 0.22790 0.23026 0.23296 0.23426 0.23727 Eigenvalues --- 0.24193 0.24551 0.24615 0.24858 0.25002 Eigenvalues --- 0.25051 0.25195 0.25697 0.25867 0.26584 Eigenvalues --- 0.27654 0.29195 0.29603 0.30244 0.30848 Eigenvalues --- 0.32125 0.33105 0.34025 0.34558 0.34663 Eigenvalues --- 0.34710 0.34907 0.34934 0.35084 0.35499 Eigenvalues --- 0.35534 0.35571 0.35596 0.35612 0.35731 Eigenvalues --- 0.35816 0.35942 0.36035 0.36279 0.36326 Eigenvalues --- 0.38878 0.40498 0.40734 0.42458 0.42791 Eigenvalues --- 0.43292 0.43697 0.46031 0.46111 0.46846 Eigenvalues --- 0.47026 0.47268 0.47333 0.47576 0.47863 Eigenvalues --- 0.48268 0.48653 0.49944 0.51948 0.52291 Eigenvalues --- 0.52641 0.53285 0.54114 0.55866 0.60044 Eigenvalues --- 0.64974 0.66987 1.31369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.61740510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76348 0.23652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 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-0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 0.00000 -3.12662 D102 0.01484 -0.00000 0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 -0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.453687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926438 6.673214 2 9 0 -1.990504 10.818682 2.821762 3 9 0 2.366498 9.377844 -0.055836 4 8 0 1.084621 8.418783 4.468691 5 7 0 1.126018 11.196774 5.089681 6 7 0 2.141857 10.917913 5.937910 7 7 0 2.704259 12.620410 4.567922 8 7 0 -0.492100 7.381572 6.489919 9 7 0 3.768867 4.254761 11.990745 10 6 0 3.060104 11.794861 5.586286 11 6 0 1.482597 12.211073 4.283790 12 6 0 -0.101949 10.427916 5.115420 13 6 0 -0.055166 9.191387 4.179111 14 6 0 -1.350965 8.338837 4.373504 15 6 0 -1.368155 7.117332 3.443820 16 6 0 -1.477974 7.879387 5.803047 17 6 0 -2.193712 7.228989 8.033987 18 6 0 -0.874370 7.013043 7.765467 19 6 0 2.985222 4.722728 11.279110 20 6 0 0.121155 6.430268 8.682391 21 6 0 -0.114470 6.371697 10.060250 22 6 0 0.818126 5.810362 10.914306 23 6 0 2.013880 5.302228 10.397594 24 6 0 2.264538 5.362465 9.024180 25 6 0 1.322715 5.922976 8.178262 26 6 0 0.069156 9.649632 2.729423 27 6 0 1.178337 9.295792 1.965429 28 6 0 1.282413 9.735491 0.657636 29 6 0 0.319161 10.525750 0.057533 30 6 0 -0.792648 10.886030 0.808269 31 6 0 -0.894021 10.445755 2.114496 32 1 0 4.017908 11.846069 6.084927 33 1 0 0.829170 12.615849 3.524577 34 1 0 0.914573 7.975115 5.322577 35 1 0 -2.207733 8.973996 4.140203 36 1 0 -2.743964 7.003282 8.934618 37 1 0 -1.027616 6.782475 10.475262 38 1 0 0.628742 5.771042 11.980547 39 1 0 3.191943 4.968416 8.625189 40 1 0 1.511640 5.964387 7.112851 41 1 0 1.953737 8.678753 2.398041 42 1 0 0.439328 10.848510 -0.969358 43 1 0 -1.581456 11.502773 0.394739 44 1 0 -0.929552 11.081272 4.840453 45 1 0 -0.240724 10.104593 6.146320 46 1 0 -0.485600 6.499236 3.616781 47 1 0 -2.258757 6.512943 3.627394 48 1 0 -1.376604 7.427122 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916673 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648255 4.234180 4.799412 0.000000 5 N 5.481303 3.872869 5.596753 2.846854 0.000000 6 N 5.975061 5.176546 6.192518 3.085775 1.352474 7 N 7.665011 5.323166 5.657513 4.504081 2.188566 8 N 2.551392 5.245409 7.416441 2.765360 4.374327 9 N 9.342163 12.661977 13.165590 9.006972 10.139077 10 C 7.252821 5.839876 6.177103 4.068101 2.084469 11 C 6.630486 4.017302 5.257454 3.817596 1.343656 12 C 4.117660 2.996699 5.825613 2.421327 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499182 14 C 2.847034 2.994419 5.875213 2.438756 3.849176 15 C 3.697954 3.804506 5.595100 2.959771 5.056838 16 C 1.734686 4.217843 7.166021 2.939107 4.277233 17 C 1.718449 6.332020 9.531964 4.987425 5.952551 18 C 2.540095 6.337891 8.790239 4.084419 5.353969 19 C 8.187594 11.551850 12.269227 7.978402 9.147619 20 C 3.984893 7.619991 9.491385 4.757912 6.052842 21 C 4.699827 8.700051 10.841002 6.074035 7.037523 22 C 6.072425 9.922748 11.639089 6.958507 7.939426 23 C 6.758344 10.191152 11.225381 6.762272 7.981724 24 C 6.291582 9.292237 9.928765 5.611218 7.128511 25 C 4.977368 7.977308 8.990326 4.477349 6.114815 26 C 5.273267 2.370106 3.620679 2.360342 3.013540 27 C 6.427484 3.618570 2.346055 2.654101 3.657517 28 C 7.590124 4.070470 1.346178 4.036953 4.669351 29 C 7.835442 3.614045 2.349921 4.948086 5.140409 30 C 6.923295 2.343832 3.605760 4.796888 4.701949 31 C 5.609933 1.357046 4.059773 3.683188 3.673733 32 H 8.040566 6.914100 6.821163 4.791939 3.126520 33 H 6.811619 3.416770 5.066301 4.309520 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236980 35 H 2.847218 2.277793 6.220404 3.354960 4.117784 36 H 2.453749 7.245135 10.610544 6.050306 6.880819 37 H 4.423548 8.705986 11.364858 6.574035 7.288941 38 H 6.769142 10.780653 12.684768 7.977866 8.784639 39 H 7.115257 9.734636 9.771623 5.798475 7.453879 40 H 4.919223 7.364960 7.985772 3.632904 5.623149 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867060 4.503062 2.590631 5.991024 6.107765 43 H 7.359309 2.554553 4.506071 5.763337 5.428309 44 H 4.184215 2.295580 6.143229 3.359158 2.073842 45 H 3.537517 3.824178 6.767017 2.722670 2.043851 46 H 4.194064 4.642672 5.468909 2.622214 5.180117 47 H 3.433967 4.388666 6.570147 3.939312 5.960978 48 H 4.592924 3.472684 4.882121 3.366120 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443890 6.430880 0.000000 9 N 9.147763 11.234580 7.628360 0.000000 10 C 1.317518 1.358390 5.736883 9.918294 0.000000 11 C 2.200682 1.319373 5.664849 11.310486 2.087643 12 C 2.439519 3.602997 3.364770 10.018042 3.476899 13 C 3.301693 4.418575 2.967519 10.000756 4.296873 14 C 4.615063 5.900383 2.476533 10.045632 5.733452 15 C 5.743265 6.937726 3.180567 10.374644 6.788145 16 C 4.728003 6.441577 1.300600 8.885655 5.997672 17 C 6.066206 8.066670 2.302805 7.749472 7.378415 18 C 5.261711 7.380614 1.381654 6.857168 6.564655 19 C 8.223138 10.367853 6.488264 1.157375 9.079037 20 C 5.635102 7.868873 2.467387 5.383664 6.855811 21 C 6.538561 8.783924 3.729573 4.825820 7.713947 22 C 7.252852 9.497939 4.874484 3.505066 8.320366 23 C 7.172244 9.381764 5.086603 2.591389 8.148469 24 C 6.356345 8.528151 4.254213 3.505784 7.336740 25 C 5.535302 7.732971 2.876032 4.827176 6.649503 26 C 4.024800 4.375999 4.427238 11.338633 4.659339 27 C 4.397756 4.489376 5.188989 11.516502 4.785081 28 C 5.478875 5.063077 6.534933 12.832000 5.629634 29 C 6.168861 5.515424 7.205524 13.915003 6.300040 30 C 5.909784 5.419541 6.682267 13.777841 6.204765 31 C 4.904894 4.867859 5.356779 12.554331 5.432174 32 H 2.098250 2.150949 6.358925 9.621261 1.081043 33 H 3.229598 2.145821 6.159274 12.256655 3.146701 34 H 3.247295 5.035003 1.921902 8.151840 4.388998 35 H 5.092101 6.132450 3.316681 10.937181 6.148051 36 H 6.940882 8.961211 3.345228 7.701380 8.237582 37 H 6.909050 9.105222 4.065545 5.629589 8.107747 38 H 8.080425 10.303817 5.830703 3.487061 9.115070 39 H 6.612161 8.674807 4.894372 3.488426 7.473464 40 H 5.129823 7.225072 2.532081 5.640190 6.222746 41 H 4.192840 4.561615 4.940472 10.718507 4.593373 42 H 7.114336 6.239472 8.278166 14.917361 7.123238 43 H 6.703124 6.085386 7.437890 14.684243 6.970047 44 H 3.265677 3.955730 4.074295 10.945459 4.121022 45 H 2.526186 4.182535 2.756102 9.189921 3.750480 46 H 5.640557 6.967686 3.005574 9.657196 6.670427 47 H 6.641359 7.925735 3.474138 10.553543 7.747657 48 H 6.090939 6.952289 4.187138 11.338856 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390307 1.551730 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976790 2.526440 1.506924 2.481681 17 C 7.238812 4.809017 4.825397 3.916775 4.665152 18 C 6.685573 4.390985 4.275304 3.672912 4.351014 19 C 10.357012 8.948233 8.923163 8.919986 9.277811 20 C 7.390462 5.362300 5.285300 4.937235 5.489329 21 C 8.367582 6.395656 6.522420 6.143097 6.775311 22 C 9.239825 7.469634 7.586620 7.340315 7.892791 23 C 9.240834 7.658380 7.620763 7.538756 7.942778 24 C 8.365773 6.821837 6.596693 6.599958 6.885959 25 C 7.398151 5.630733 5.345490 5.240337 5.575141 26 C 3.312832 2.515549 1.525464 2.537308 2.998128 27 C 3.737144 3.583752 2.536300 3.621043 3.662779 28 C 4.395177 4.718872 3.806042 4.763717 4.652214 29 C 4.696291 5.076329 4.348339 5.118546 5.092277 30 C 4.360244 4.386169 3.844252 4.417104 4.634698 31 C 3.670218 3.103746 2.557295 3.122662 3.615288 32 H 3.131313 4.463667 5.222011 6.637352 7.638460 33 H 1.080377 2.860911 3.596860 4.875089 5.921862 34 H 4.398303 2.663168 1.930602 2.483082 3.078371 35 H 4.910990 2.738477 2.163866 1.091745 2.153379 36 H 8.161808 5.770151 5.884920 4.952567 5.661688 37 H 8.608437 6.547825 6.811023 6.305416 7.047643 38 H 10.071899 8.327687 8.545694 8.269215 8.869938 39 H 8.615434 7.278348 6.938646 7.076339 7.229033 40 H 6.857516 5.149417 4.634138 4.619150 4.804611 41 H 4.031787 3.830087 2.733258 3.865107 3.816629 42 H 5.526351 6.123267 5.431144 6.168451 6.055149 43 H 5.001483 5.062518 4.689727 5.088633 5.345511 44 H 2.721174 1.089682 2.184855 2.813642 4.225610 45 H 3.297895 1.089290 2.176761 2.737409 4.183102 46 H 6.078140 4.222278 2.783732 2.169244 1.091266 47 H 6.848158 4.710951 3.512017 2.171325 1.091859 48 H 5.883811 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452214 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289556 6.767928 27 C 4.877449 7.243603 6.562392 10.531970 7.378784 28 C 6.126999 8.530918 7.911049 11.867732 8.756125 29 C 6.576006 8.989270 8.554289 12.911495 9.549888 30 C 5.870041 8.218754 7.962996 12.723879 9.093440 31 C 4.531298 6.861280 6.611911 11.480057 7.764791 32 H 6.783712 7.981258 7.079318 8.876258 7.159777 33 H 5.740071 7.647931 7.230396 11.273095 8.084908 34 H 2.442191 4.191644 3.177044 7.095484 3.782118 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742075 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401478 39 H 6.184365 5.870689 4.631903 2.673273 3.401473 40 H 3.784257 4.022106 2.686751 4.590302 2.148010 41 H 4.899970 7.146121 6.291426 9.776885 6.921496 42 H 7.639190 10.054554 9.629838 13.929528 10.619716 43 H 6.510717 8.774862 8.659404 13.612240 9.864805 44 H 3.388130 5.161090 5.010912 9.859657 6.123424 45 H 2.569080 3.955572 3.546946 8.106585 4.479206 46 H 2.769365 4.791857 4.198420 8.597317 5.102285 47 H 2.685192 4.464864 4.392069 9.447377 5.587827 48 H 3.436920 5.698829 5.407266 10.257771 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026778 7.926126 6.719317 27 C 8.703322 9.610430 9.367395 8.153335 7.070787 28 C 10.083429 10.991883 10.726400 9.491417 8.431887 29 C 10.839674 11.847082 11.707865 10.528283 9.388230 30 C 10.316892 11.423177 11.445985 10.361339 9.133644 31 C 8.963295 10.092322 10.174550 9.141120 7.882811 32 H 7.927704 8.366078 8.089319 7.331482 6.835872 33 H 9.088174 10.046037 10.105985 9.215068 8.166695 34 H 5.106410 5.996906 5.840256 4.727601 3.540168 35 H 6.797106 8.065535 8.393976 7.543049 6.170794 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264953 9.057817 8.683167 7.416204 6.434551 42 H 11.916409 12.913090 12.745512 11.545514 10.426899 43 H 11.040928 12.199296 12.305702 11.267755 10.007576 44 H 7.077480 8.229736 8.540665 7.772421 6.543828 45 H 5.410111 6.503481 6.798476 6.086558 4.905003 46 H 6.455408 7.445006 7.325275 6.172153 4.940565 47 H 6.782297 7.941027 8.096719 7.135061 5.821117 48 H 7.837365 8.942390 8.944926 7.837941 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628178 5.615812 6.433737 7.193987 7.204598 33 H 3.163595 3.684514 4.089162 4.080321 3.605676 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045922 4.093913 36 H 7.308985 8.319233 9.601308 10.029613 9.215254 37 H 8.331958 9.143318 10.509155 11.151457 10.504529 38 H 10.046885 10.631487 12.014677 12.839834 12.369448 39 H 8.150193 8.193485 9.479094 10.608561 10.582975 40 H 5.905611 6.140465 7.479544 8.485608 8.323465 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987092 4.919337 4.974355 4.039229 45 H 3.460954 4.488624 5.708051 6.128961 5.423103 46 H 3.319662 3.649160 4.728187 5.434031 5.217852 47 H 4.008035 4.724403 5.634196 5.957531 5.405629 48 H 2.672065 3.194738 3.927613 4.237058 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469332 0.000000 33 H 3.109184 4.161250 0.000000 34 H 4.434734 5.019576 4.977600 0.000000 35 H 2.827614 7.126665 4.781722 3.484905 0.000000 36 H 7.860469 8.791828 8.575356 5.232226 5.211302 37 H 9.129068 8.388822 9.262177 5.634239 6.806498 38 H 11.023190 9.118702 10.880946 7.019131 8.931713 39 H 9.438510 7.378161 9.491162 5.013372 8.081848 40 H 7.131159 6.475507 7.588374 2.757644 5.632771 41 H 3.363394 5.280703 4.246700 3.182434 4.521076 42 H 3.383813 7.972722 4.844680 6.933305 6.052136 43 H 2.132467 7.990555 4.104382 6.554245 4.562394 44 H 2.799284 5.158583 2.679470 3.644372 2.562169 45 H 4.098634 4.601353 3.784787 2.558894 3.028511 46 H 4.242485 7.413633 6.257002 2.654891 3.060090 47 H 4.429263 8.595244 6.840418 3.883505 2.514430 48 H 3.070039 7.888270 5.749659 3.755760 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316936 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222071 8.816226 10.101229 7.353716 5.458267 42 H 11.090892 12.233720 13.911025 11.584807 9.504032 43 H 9.722468 11.144725 13.113683 11.542247 9.239805 44 H 6.056755 7.088042 9.033702 8.287216 6.107841 45 H 4.864047 5.513203 7.319416 6.656449 4.598507 46 H 5.799453 6.885693 8.469039 6.399366 4.061716 47 H 5.351867 6.962877 8.869230 7.554710 5.163837 48 H 6.692005 8.110933 9.929672 8.105596 5.719779 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973435 4.512984 0.000000 45 H 4.571464 7.186708 6.069033 1.770219 0.000000 46 H 3.490843 6.387828 6.051267 4.763352 4.411024 47 H 4.893582 6.870730 5.983911 4.909982 4.828809 48 H 3.557774 5.132192 4.545772 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596241857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2367 79. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000587 0.000000214 2 9 0.000000368 0.000001067 0.000000634 3 9 -0.000000306 0.000000433 -0.000000046 4 8 -0.000000071 -0.000000063 -0.000000073 5 7 0.000000586 -0.000000065 0.000000347 6 7 0.000000771 -0.000000577 0.000000341 7 7 0.000000893 -0.000000517 0.000000487 8 7 -0.000000159 0.000000086 -0.000000075 9 7 -0.000000544 -0.000001987 -0.000001127 10 6 0.000000876 -0.000000709 0.000000292 11 6 0.000000910 -0.000000052 0.000000501 12 6 0.000000397 0.000000125 0.000000368 13 6 0.000000023 0.000000322 0.000000173 14 6 -0.000000124 0.000000651 0.000000118 15 6 -0.000000573 0.000000799 -0.000000089 16 6 -0.000000115 0.000000448 0.000000081 17 6 -0.000000088 0.000000155 -0.000000006 18 6 -0.000000180 -0.000000085 -0.000000113 19 6 -0.000000231 -0.000001824 -0.000000741 20 6 -0.000000247 -0.000000508 -0.000000347 21 6 -0.000000146 -0.000000698 -0.000000387 22 6 -0.000000322 -0.000001055 -0.000000497 23 6 -0.000000391 -0.000001275 -0.000000769 24 6 -0.000000451 -0.000001070 -0.000000858 25 6 -0.000000448 -0.000000691 -0.000000549 26 6 0.000000012 0.000000556 0.000000223 27 6 -0.000000078 0.000000370 0.000000016 28 6 -0.000000173 0.000000612 0.000000115 29 6 0.000000010 0.000000947 0.000000357 30 6 0.000000195 0.000001102 0.000000512 31 6 0.000000110 0.000000932 0.000000422 32 1 0.000000915 -0.000001072 0.000000226 33 1 0.000000887 0.000000204 0.000000691 34 1 -0.000000159 -0.000000121 -0.000000136 35 1 -0.000000009 0.000000901 0.000000317 36 1 -0.000000065 0.000000163 0.000000007 37 1 0.000000026 -0.000000573 -0.000000176 38 1 -0.000000103 -0.000001258 -0.000000487 39 1 -0.000000579 -0.000001266 -0.000000887 40 1 -0.000000480 -0.000000568 -0.000000550 41 1 -0.000000261 0.000000117 -0.000000126 42 1 -0.000000014 0.000001095 0.000000405 43 1 0.000000293 0.000001384 0.000000711 44 1 0.000000580 0.000000450 0.000000552 45 1 0.000000474 0.000000022 0.000000342 46 1 -0.000000686 0.000000533 -0.000000272 47 1 -0.000000691 0.000000995 -0.000000102 48 1 -0.000000574 0.000000976 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000072 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= 6.96D-11 DEPred=-4.45D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00176 0.00245 0.00306 0.00409 0.00792 Eigenvalues --- 0.00914 0.01027 0.01457 0.01514 0.01647 Eigenvalues --- 0.01818 0.01904 0.02038 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02237 0.02242 0.02261 0.02264 0.02270 Eigenvalues --- 0.02282 0.02297 0.02302 0.02334 0.02471 Eigenvalues --- 0.02514 0.02561 0.02982 0.03238 0.04378 Eigenvalues --- 0.04702 0.04987 0.05181 0.05470 0.05540 Eigenvalues --- 0.05612 0.05979 0.06729 0.06774 0.07118 Eigenvalues --- 0.07511 0.08488 0.08543 0.09535 0.12764 Eigenvalues --- 0.15375 0.15782 0.15847 0.15990 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16031 0.16121 0.16294 0.17291 0.17466 Eigenvalues --- 0.18879 0.19424 0.20940 0.22038 0.22281 Eigenvalues --- 0.22645 0.23021 0.23331 0.23417 0.23717 Eigenvalues --- 0.24196 0.24535 0.24698 0.24905 0.25002 Eigenvalues --- 0.25070 0.25250 0.25679 0.25871 0.26467 Eigenvalues --- 0.27866 0.29228 0.29586 0.30297 0.30940 Eigenvalues --- 0.32139 0.33113 0.34015 0.34561 0.34665 Eigenvalues --- 0.34711 0.34931 0.34958 0.35085 0.35497 Eigenvalues --- 0.35535 0.35571 0.35597 0.35611 0.35733 Eigenvalues --- 0.35819 0.35942 0.36046 0.36284 0.36334 Eigenvalues --- 0.39047 0.40564 0.40801 0.42439 0.42795 Eigenvalues --- 0.43301 0.43723 0.46099 0.46139 0.46851 Eigenvalues --- 0.47024 0.47266 0.47291 0.47586 0.47973 Eigenvalues --- 0.48296 0.48667 0.49870 0.51977 0.52394 Eigenvalues --- 0.52649 0.53309 0.54087 0.55905 0.60114 Eigenvalues --- 0.65024 0.67036 1.31463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.25382342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30557 0.69443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 -0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 -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 0.000017 0.000004 NO Predicted change in Energy=-1.917123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977893 7.926414 6.673207 2 9 0 -1.990506 10.818688 2.821762 3 9 0 2.366490 9.377839 -0.055840 4 8 0 1.084616 8.418785 4.468691 5 7 0 1.126024 11.196769 5.089686 6 7 0 2.141851 10.917907 5.937929 7 7 0 2.704287 12.620380 4.567925 8 7 0 -0.492100 7.381581 6.489921 9 7 0 3.768877 4.254784 11.990748 10 6 0 3.060112 11.794840 5.586303 11 6 0 1.482624 12.211053 4.283785 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055169 9.191390 4.179111 14 6 0 -1.350970 8.338843 4.373505 15 6 0 -1.368167 7.117341 3.443819 16 6 0 -1.477978 7.879388 5.803047 17 6 0 -2.193718 7.228966 8.033980 18 6 0 -0.874372 7.013039 7.765465 19 6 0 2.985231 4.722747 11.279111 20 6 0 0.121156 6.430270 8.682390 21 6 0 -0.114477 6.371685 10.060247 22 6 0 0.818121 5.810355 10.914304 23 6 0 2.013886 5.302241 10.397594 24 6 0 2.264551 5.362494 9.024183 25 6 0 1.322726 5.922999 8.178263 26 6 0 0.069152 9.649634 2.729422 27 6 0 1.178331 9.295790 1.965427 28 6 0 1.282406 9.735488 0.657633 29 6 0 0.319156 10.525749 0.057532 30 6 0 -0.792652 10.886032 0.808269 31 6 0 -0.894024 10.445758 2.114495 32 1 0 4.017911 11.846044 6.084955 33 1 0 0.829210 12.615826 3.524560 34 1 0 0.914570 7.975121 5.322579 35 1 0 -2.207737 8.974005 4.140210 36 1 0 -2.743972 7.003245 8.934606 37 1 0 -1.027631 6.782447 10.475257 38 1 0 0.628732 5.771024 11.980544 39 1 0 3.191964 4.968461 8.625194 40 1 0 1.511656 5.964421 7.112855 41 1 0 1.953731 8.678751 2.398039 42 1 0 0.439322 10.848508 -0.969361 43 1 0 -1.581459 11.502776 0.394738 44 1 0 -0.929545 11.081282 4.840447 45 1 0 -0.240732 10.104600 6.146318 46 1 0 -0.485611 6.499244 3.616774 47 1 0 -2.258768 6.512953 3.627395 48 1 0 -1.376620 7.427133 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916686 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648258 4.234180 4.799412 0.000000 5 N 5.481322 3.872877 5.596758 2.846848 0.000000 6 N 5.975069 5.176554 6.192539 3.085777 1.352474 7 N 7.665031 5.323181 5.657507 4.504063 2.188566 8 N 2.551392 5.245408 7.416439 2.765357 4.374316 9 N 9.342163 12.661975 13.165586 9.006969 10.139057 10 C 7.252833 5.839888 6.177118 4.068094 2.084470 11 C 6.630511 4.017315 5.257439 3.817577 1.343656 12 C 4.117681 2.996698 5.825614 2.421327 1.449036 13 C 4.045120 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994418 5.875212 2.438756 3.849175 15 C 3.697941 3.804501 5.595098 2.959774 5.056837 16 C 1.734686 4.217847 7.166020 2.939106 4.277233 17 C 1.718449 6.332030 9.531963 4.987427 5.952563 18 C 2.540095 6.337895 8.790237 4.084419 5.353968 19 C 8.187594 11.551848 12.269223 7.978400 9.147600 20 C 3.984893 7.619992 9.491383 4.757911 6.052833 21 C 4.699827 8.700056 10.841004 6.074039 7.037524 22 C 6.072424 9.922752 11.639091 6.958509 7.939422 23 C 6.758344 10.191151 11.225378 6.762269 7.981707 24 C 6.291582 9.292232 9.928756 5.611209 7.128483 25 C 4.977368 7.977304 8.990318 4.477340 6.114790 26 C 5.273273 2.370106 3.620679 2.360342 3.013545 27 C 6.427486 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669356 29 C 7.835447 3.614045 2.349921 4.948086 5.140417 30 C 6.923302 2.343832 3.605760 4.796888 4.701958 31 C 5.609942 1.357046 4.059773 3.683188 3.673741 32 H 8.040573 6.914113 6.821187 4.791934 3.126520 33 H 6.811651 3.416786 5.066266 4.309497 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236968 35 H 2.847220 2.277794 6.220407 3.354960 4.117783 36 H 2.453750 7.245148 10.610543 6.050309 6.880837 37 H 4.423548 8.705995 11.364863 6.574042 7.288953 38 H 6.769142 10.780658 12.684772 7.977870 8.784642 39 H 7.115257 9.734627 9.771611 5.798463 7.453841 40 H 4.919224 7.364952 7.985759 3.632887 5.623112 41 H 6.569931 4.507313 2.584688 2.260651 3.777629 42 H 8.867064 4.503062 2.590631 5.991024 6.107773 43 H 7.359318 2.554553 4.506071 5.763337 5.428318 44 H 4.184248 2.295578 6.143223 3.359158 2.073842 45 H 3.537536 3.824173 6.767019 2.722674 2.043851 46 H 4.194052 4.642666 5.468901 2.622216 5.180114 47 H 3.433945 4.388663 6.570145 3.939314 5.960977 48 H 4.592912 3.472676 4.882121 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443872 6.430861 0.000000 9 N 9.147734 11.234538 7.628361 0.000000 10 C 1.317518 1.358390 5.736862 9.918251 0.000000 11 C 2.200682 1.319373 5.664836 11.310457 2.087643 12 C 2.439519 3.602997 3.364768 10.018037 3.476899 13 C 3.301697 4.418568 2.967517 10.000754 4.296873 14 C 4.615062 5.900379 2.476534 10.045633 5.733449 15 C 5.743268 6.937719 3.180574 10.374654 6.788143 16 C 4.727997 6.441574 1.300600 8.885655 5.997666 17 C 6.066208 8.066681 2.302805 7.749471 7.378418 18 C 5.261700 7.380606 1.381654 6.857168 6.564642 19 C 8.223109 10.367814 6.488265 1.157375 9.078996 20 C 5.635084 7.868854 2.467387 5.383664 6.855788 21 C 6.538551 8.783918 3.729574 4.825820 7.713935 22 C 7.252838 9.497926 4.874484 3.505066 8.320347 23 C 7.172217 9.381730 5.086604 2.591389 8.148432 24 C 6.356307 8.528102 4.254213 3.505784 7.336689 25 C 5.535267 7.732928 2.876032 4.827176 6.649458 26 C 4.024813 4.375999 4.427236 11.338630 4.659348 27 C 4.397774 4.489369 5.188987 11.516498 4.785091 28 C 5.478895 5.063075 6.534931 12.831997 5.629650 29 C 6.168881 5.515431 7.205523 13.915000 6.300059 30 C 5.909801 5.419553 6.682266 13.777838 6.204783 31 C 4.904907 4.867868 5.356778 12.554329 5.432188 32 H 2.098250 2.150949 6.358902 9.621208 1.081043 33 H 3.229598 2.145821 6.159265 12.256630 3.146701 34 H 3.247286 5.034980 1.921899 8.151837 4.388981 35 H 5.092098 6.132452 3.316680 10.937180 6.148050 36 H 6.940888 8.961230 3.345228 7.701379 8.237591 37 H 6.909052 9.105232 4.065546 5.629589 8.107749 38 H 8.080417 10.303812 5.830704 3.487061 9.115058 39 H 6.612114 8.674741 4.894372 3.488426 7.473399 40 H 5.129778 7.225014 2.532081 5.640190 6.222689 41 H 4.192856 4.561599 4.940469 10.718503 4.593378 42 H 7.114357 6.239481 8.278165 14.917357 7.123259 43 H 6.703139 6.085404 7.437889 14.684240 6.970066 44 H 3.265676 3.955734 4.074299 10.945458 4.121023 45 H 2.526182 4.182537 2.756099 9.189921 3.750479 46 H 5.640560 6.967672 3.005584 9.657210 6.670423 47 H 6.641359 7.925729 3.474145 10.553554 7.747653 48 H 6.090947 6.952285 4.187145 11.338868 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390299 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976795 2.526441 1.506924 2.481680 17 C 7.238829 4.809034 4.825403 3.916775 4.665145 18 C 6.685572 4.390991 4.275306 3.672913 4.351015 19 C 10.356985 8.948229 8.923161 8.919988 9.277821 20 C 7.390452 5.362302 5.285300 4.937236 5.489333 21 C 8.367584 6.395665 6.522424 6.143098 6.775313 22 C 9.239820 7.469640 7.586623 7.340317 7.892795 23 C 9.240811 7.658377 7.620761 7.538757 7.942787 24 C 8.365736 6.821827 6.596686 6.599959 6.885971 25 C 7.398118 5.630723 5.345484 5.240338 5.575152 26 C 3.312826 2.515549 1.525465 2.537307 2.998125 27 C 3.737129 3.583753 2.536301 3.621043 3.662777 28 C 4.395166 4.718872 3.806042 4.763716 4.652210 29 C 4.696289 5.076329 4.348339 5.118545 5.092273 30 C 4.360249 4.386168 3.844252 4.417103 4.634693 31 C 3.670223 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222012 6.637349 7.638460 33 H 1.080377 2.860911 3.596849 4.875087 5.921851 34 H 4.398283 2.663166 1.930602 2.483084 3.078379 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161832 5.770172 5.884927 4.952566 5.661679 37 H 8.608453 6.547843 6.811031 6.305418 7.047641 38 H 10.071902 8.327697 8.545699 8.269217 8.869941 39 H 8.615383 7.278331 6.938636 7.076340 7.229048 40 H 6.857470 5.149399 4.634126 4.619150 4.804626 41 H 4.031766 3.830087 2.733258 3.865107 3.816629 42 H 5.526350 6.123267 5.431144 6.168451 6.055145 43 H 5.001494 5.062517 4.689727 5.088633 5.345505 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297898 1.089290 2.176761 2.737406 4.183101 46 H 6.078126 4.222279 2.783731 2.169243 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762256 10.289554 6.767927 27 C 4.877448 7.243605 6.562392 10.531967 7.378782 28 C 6.126999 8.530919 7.911049 11.867729 8.756123 29 C 6.576007 8.989273 8.554290 12.911492 9.549887 30 C 5.870042 8.218760 7.962998 12.723876 9.093440 31 C 4.531300 6.861286 6.611914 11.480055 7.764791 32 H 6.783703 7.981256 7.079300 8.876207 7.159748 33 H 5.740075 7.647955 7.230400 11.273073 8.084903 34 H 2.442191 4.191646 3.177044 7.095481 3.782116 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820336 2.742075 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146121 6.291425 9.776882 6.921494 42 H 7.639190 10.054557 9.629839 13.929525 10.619716 43 H 6.510719 8.774869 8.659406 13.612238 9.864806 44 H 3.388142 5.161117 5.010926 9.859657 6.123432 45 H 2.569082 3.955590 3.546954 8.106586 4.479210 46 H 2.769365 4.791851 4.198423 8.597331 5.102293 47 H 2.685189 4.464851 4.392067 9.447387 5.587830 48 H 3.436919 5.698823 5.407267 10.257782 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071566 9.026776 7.926119 6.719310 27 C 8.703324 9.610432 9.367392 8.153327 7.070779 28 C 10.083432 10.991884 10.726397 9.491409 8.431879 29 C 10.839677 11.847084 11.707862 10.528276 9.388224 30 C 10.316896 11.423179 11.445984 10.361333 9.133638 31 C 8.963299 10.092325 10.174549 9.141114 7.882805 32 H 7.927685 8.366051 8.089273 7.331423 6.835820 33 H 9.088181 10.046037 10.105967 9.215036 8.166667 34 H 5.106412 5.996907 5.840254 4.727594 3.540160 35 H 6.797106 8.065535 8.393975 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271186 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057818 8.683164 7.416196 6.434542 42 H 11.916412 12.913092 12.745509 11.545507 10.426892 43 H 11.040932 12.199299 12.305701 11.267749 10.007571 44 H 7.077496 8.229748 8.540667 7.772416 6.543824 45 H 5.410123 6.503491 6.798477 6.086552 4.904996 46 H 6.455413 7.445014 7.325287 6.172169 4.940580 47 H 6.782295 7.941028 8.096727 7.135075 5.821129 48 H 7.837368 8.942396 8.944935 7.837953 6.554835 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628189 5.615828 6.433759 7.194011 7.204620 33 H 3.163578 3.684483 4.089132 4.080302 3.605670 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762430 4.037162 4.988917 5.045924 4.093915 36 H 7.308991 8.319236 9.601310 10.029618 9.215261 37 H 8.331966 9.143324 10.509161 11.151464 10.504537 38 H 10.046890 10.631491 12.014682 12.839839 12.369453 39 H 8.150182 8.193473 9.479082 10.608549 10.582965 40 H 5.905599 6.140451 7.479532 8.485597 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319656 3.649154 4.728179 5.434022 5.217843 47 H 4.008034 4.724402 5.634193 5.957529 5.405626 48 H 2.672064 3.194739 3.927612 4.237054 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469347 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019560 4.977579 0.000000 35 H 2.827616 7.126663 4.781728 3.484905 0.000000 36 H 7.860478 8.791830 8.575388 5.232228 5.211303 37 H 9.129077 8.388818 9.262201 5.634244 6.806497 38 H 11.023196 9.118683 10.880955 7.019134 8.931712 39 H 9.438501 7.378087 9.491115 5.013362 8.081847 40 H 7.131149 6.475445 7.588332 2.757629 5.632770 41 H 3.363394 5.280714 4.246664 3.182434 4.521078 42 H 3.383813 7.972750 4.844662 6.933305 6.052139 43 H 2.132467 7.990578 4.104386 6.554245 4.562396 44 H 2.799279 5.158583 2.679478 3.644372 2.562171 45 H 4.098631 4.601351 3.784792 2.558896 3.028502 46 H 4.242478 7.413630 6.256983 2.654900 3.060090 47 H 4.429261 8.595241 6.840412 3.883511 2.514431 48 H 3.070033 7.888276 5.749646 3.755770 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316934 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950895 2.470332 0.000000 41 H 8.222070 8.816232 10.101233 7.353703 5.458251 42 H 11.090895 12.233727 13.911030 11.584795 9.504021 43 H 9.722477 11.144734 13.113688 11.542238 9.239796 44 H 6.056787 7.088067 9.033718 8.287204 6.107829 45 H 4.864068 5.513222 7.319429 6.656437 4.598493 46 H 5.799444 6.885694 8.469045 6.399385 4.061736 47 H 5.351850 6.962869 8.869228 7.554729 5.163857 48 H 6.691996 8.110933 9.929675 8.105612 5.719793 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490839 6.387819 6.051259 4.763353 4.411027 47 H 4.893582 6.870727 5.983908 4.909986 4.828807 48 H 3.557778 5.132188 4.545764 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597460352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000007 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000037 0.000000660 0.000000206 2 9 0.000000337 0.000001058 0.000000629 3 9 -0.000000328 0.000000453 -0.000000019 4 8 -0.000000186 0.000000042 -0.000000088 5 7 0.000000774 -0.000000111 0.000000328 6 7 0.000000656 -0.000000587 0.000000252 7 7 0.000000832 -0.000000388 0.000000389 8 7 -0.000000158 -0.000000073 -0.000000040 9 7 -0.000000460 -0.000002048 -0.000001051 10 6 0.000000809 -0.000000824 0.000000415 11 6 0.000000938 -0.000000011 0.000000535 12 6 0.000000391 0.000000132 0.000000393 13 6 0.000000165 0.000000298 0.000000105 14 6 -0.000000207 0.000000558 0.000000129 15 6 -0.000000470 0.000000797 -0.000000096 16 6 -0.000000274 0.000000518 -0.000000016 17 6 -0.000000071 0.000000210 0.000000004 18 6 -0.000000143 -0.000000089 -0.000000160 19 6 -0.000000430 -0.000001693 -0.000000919 20 6 -0.000000233 -0.000000505 -0.000000331 21 6 -0.000000116 -0.000000701 -0.000000399 22 6 -0.000000145 -0.000001089 -0.000000505 23 6 -0.000000393 -0.000001289 -0.000000734 24 6 -0.000000448 -0.000001152 -0.000000706 25 6 -0.000000467 -0.000000687 -0.000000530 26 6 -0.000000029 0.000000563 0.000000241 27 6 -0.000000151 0.000000428 0.000000036 28 6 -0.000000060 0.000000567 0.000000102 29 6 -0.000000040 0.000000957 0.000000380 30 6 0.000000156 0.000001118 0.000000495 31 6 0.000000219 0.000000889 0.000000483 32 1 0.000000927 -0.000001056 0.000000230 33 1 0.000000875 0.000000162 0.000000709 34 1 -0.000000158 -0.000000155 -0.000000144 35 1 -0.000000001 0.000000874 0.000000313 36 1 -0.000000065 0.000000204 0.000000016 37 1 0.000000035 -0.000000526 -0.000000183 38 1 -0.000000077 -0.000001217 -0.000000522 39 1 -0.000000635 -0.000001290 -0.000000878 40 1 -0.000000523 -0.000000593 -0.000000558 41 1 -0.000000239 0.000000105 -0.000000132 42 1 -0.000000005 0.000001099 0.000000387 43 1 0.000000303 0.000001376 0.000000698 44 1 0.000000585 0.000000433 0.000000573 45 1 0.000000493 0.000000067 0.000000355 46 1 -0.000000719 0.000000532 -0.000000283 47 1 -0.000000715 0.000000989 -0.000000103 48 1 -0.000000582 0.000000997 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000028 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= -3.50D-11 DEPred=-1.92D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00242 0.00273 0.00314 0.00394 0.00758 Eigenvalues --- 0.00895 0.01012 0.01452 0.01529 0.01643 Eigenvalues --- 0.01818 0.01902 0.02061 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02242 0.02261 0.02264 0.02269 Eigenvalues --- 0.02285 0.02297 0.02303 0.02331 0.02468 Eigenvalues --- 0.02514 0.02556 0.02981 0.03239 0.04372 Eigenvalues --- 0.04700 0.04946 0.05176 0.05443 0.05535 Eigenvalues --- 0.05611 0.05996 0.06649 0.06733 0.07068 Eigenvalues --- 0.07336 0.08440 0.08550 0.09540 0.12755 Eigenvalues --- 0.15300 0.15723 0.15829 0.15987 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16029 0.16110 0.16279 0.17286 0.17320 Eigenvalues --- 0.18857 0.19376 0.21076 0.22036 0.22212 Eigenvalues --- 0.22732 0.23029 0.23281 0.23384 0.23721 Eigenvalues --- 0.24187 0.24548 0.24618 0.24841 0.25002 Eigenvalues --- 0.25020 0.25230 0.25698 0.25860 0.26447 Eigenvalues --- 0.27768 0.29199 0.29587 0.30246 0.30886 Eigenvalues --- 0.32169 0.33119 0.34073 0.34557 0.34658 Eigenvalues --- 0.34709 0.34910 0.34946 0.35095 0.35497 Eigenvalues --- 0.35534 0.35570 0.35596 0.35609 0.35736 Eigenvalues --- 0.35824 0.35939 0.36039 0.36295 0.36334 Eigenvalues --- 0.38934 0.40504 0.40771 0.42460 0.42782 Eigenvalues --- 0.43222 0.43625 0.45964 0.46111 0.46851 Eigenvalues --- 0.47047 0.47265 0.47287 0.47593 0.47907 Eigenvalues --- 0.48274 0.48665 0.49891 0.51951 0.52364 Eigenvalues --- 0.52649 0.53313 0.54094 0.55856 0.60066 Eigenvalues --- 0.64702 0.67039 1.31380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.03144977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41913374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 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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 0.000013 0.000004 NO Predicted change in Energy=-3.397222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977886 7.926437 6.673214 2 9 0 -1.990507 10.818681 2.821759 3 9 0 2.366497 9.377843 -0.055836 4 8 0 1.084620 8.418788 4.468693 5 7 0 1.126017 11.196775 5.089683 6 7 0 2.141848 10.917918 5.937923 7 7 0 2.704269 12.620399 4.567923 8 7 0 -0.492100 7.381576 6.489920 9 7 0 3.768869 4.254760 11.990742 10 6 0 3.060102 11.794858 5.586298 11 6 0 1.482608 12.211065 4.283785 12 6 0 -0.101952 10.427921 5.115417 13 6 0 -0.055167 9.191390 4.179111 14 6 0 -1.350966 8.338839 4.373505 15 6 0 -1.368156 7.117334 3.443822 16 6 0 -1.477975 7.879389 5.803048 17 6 0 -2.193712 7.228987 8.033987 18 6 0 -0.874370 7.013044 7.765467 19 6 0 2.985225 4.722728 11.279107 20 6 0 0.121156 6.430269 8.682391 21 6 0 -0.114471 6.371694 10.060249 22 6 0 0.818126 5.810358 10.914304 23 6 0 2.013882 5.302228 10.397592 24 6 0 2.264541 5.362470 9.024179 25 6 0 1.322718 5.922981 8.178261 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178335 9.295792 1.965428 28 6 0 1.282411 9.735490 0.657635 29 6 0 0.319159 10.525747 0.057531 30 6 0 -0.792650 10.886027 0.808267 31 6 0 -0.894023 10.445754 2.114494 32 1 0 4.017902 11.846067 6.084947 33 1 0 0.829190 12.615835 3.524562 34 1 0 0.914572 7.975120 5.322579 35 1 0 -2.207734 8.973998 4.140204 36 1 0 -2.743964 7.003277 8.934617 37 1 0 -1.027618 6.782468 10.475262 38 1 0 0.628742 5.771035 11.980546 39 1 0 3.191947 4.968424 8.625188 40 1 0 1.511643 5.964396 7.112851 41 1 0 1.953736 8.678755 2.398042 42 1 0 0.439326 10.848506 -0.969361 43 1 0 -1.581459 11.502769 0.394735 44 1 0 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6.332023 9.531964 4.987425 5.952552 18 C 2.540095 6.337893 8.790238 4.084418 5.353968 19 C 8.187594 11.551852 12.269224 7.978402 9.147618 20 C 3.984893 7.619993 9.491384 4.757911 6.052841 21 C 4.699828 8.700054 10.841002 6.074036 7.037524 22 C 6.072425 9.922752 11.639089 6.958508 7.939427 23 C 6.758344 10.191154 11.225379 6.762271 7.981722 24 C 6.291582 9.292238 9.928761 5.611216 7.128507 25 C 4.977368 7.977308 8.990323 4.477347 6.114810 26 C 5.273268 2.370106 3.620679 2.360342 3.013543 27 C 6.427484 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669354 29 C 7.835443 3.614045 2.349921 4.948086 5.140413 30 C 6.923297 2.343832 3.605760 4.796888 4.701954 31 C 5.609935 1.357046 4.059773 3.683188 3.673738 32 H 8.040560 6.914108 6.821180 4.791938 3.126520 33 H 6.811629 3.416779 5.066277 4.309505 2.133410 34 H 4.120414 4.772779 5.744830 0.977179 3.236975 35 H 2.847219 2.277793 6.220405 3.354960 4.117784 36 H 2.453750 7.245139 10.610543 6.050306 6.880821 37 H 4.423548 8.705991 11.364859 6.574036 7.288944 38 H 6.769142 10.780657 12.684769 7.977866 8.784642 39 H 7.115257 9.734635 9.771618 5.798472 7.453872 40 H 4.919223 7.364958 7.985767 3.632900 5.623141 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867061 4.503062 2.590631 5.991024 6.107769 43 H 7.359311 2.554553 4.506071 5.763337 5.428314 44 H 4.184224 2.295579 6.143225 3.359158 2.073842 45 H 3.537518 3.824176 6.767018 2.722673 2.043850 46 H 4.194062 4.642670 5.468907 2.622215 5.180115 47 H 3.433964 4.388664 6.570146 3.939313 5.960977 48 H 4.592922 3.472681 4.882121 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430873 0.000000 9 N 9.147759 11.234569 7.628360 0.000000 10 C 1.317518 1.358390 5.736875 9.918283 0.000000 11 C 2.200682 1.319373 5.664845 11.310480 2.087643 12 C 2.439519 3.602997 3.364772 10.018047 3.476899 13 C 3.301696 4.418571 2.967520 10.000757 4.296873 14 C 4.615063 5.900381 2.476533 10.045632 5.733450 15 C 5.743267 6.937722 3.180567 10.374642 6.788144 16 C 4.727998 6.441574 1.300600 8.885655 5.997667 17 C 6.066200 8.066669 2.302805 7.749472 7.378409 18 C 5.261704 7.380609 1.381654 6.857168 6.564647 19 C 8.223133 10.367842 6.488264 1.157375 9.079026 20 C 5.635095 7.868865 2.467387 5.383664 6.855801 21 C 6.538555 8.783921 3.729573 4.825820 7.713939 22 C 7.252846 9.497934 4.874484 3.505066 8.320357 23 C 7.172238 9.381754 5.086603 2.591389 8.148458 24 C 6.356338 8.528137 4.254213 3.505784 7.336726 25 C 5.535294 7.732958 2.876032 4.827176 6.649490 26 C 4.024809 4.375999 4.427238 11.338633 4.659345 27 C 4.397768 4.489372 5.188988 11.516501 4.785088 28 C 5.478888 5.063076 6.534933 12.831999 5.629645 29 C 6.168874 5.515428 7.205524 13.915002 6.300053 30 C 5.909795 5.419549 6.682267 13.777842 6.204777 31 C 4.904903 4.867865 5.356779 12.554332 5.432183 32 H 2.098250 2.150949 6.358915 9.621246 1.081043 33 H 3.229598 2.145821 6.159271 12.256651 3.146701 34 H 3.247293 5.034992 1.921901 8.151840 4.388991 35 H 5.092100 6.132452 3.316681 10.937181 6.148051 36 H 6.940875 8.961213 3.345228 7.701380 8.237577 37 H 6.909045 9.105222 4.065546 5.629589 8.107741 38 H 8.080420 10.303814 5.830703 3.487061 9.115063 39 H 6.612154 8.674788 4.894372 3.488426 7.473449 40 H 5.129815 7.225054 2.532080 5.640190 6.222731 41 H 4.192851 4.561605 4.940471 10.718505 4.593378 42 H 7.114350 6.239478 8.278166 14.917360 7.123252 43 H 6.703134 6.085397 7.437890 14.684244 6.970059 44 H 3.265676 3.955732 4.074300 10.945467 4.121022 45 H 2.526183 4.182536 2.756105 9.189930 3.750479 46 H 5.640559 6.967678 3.005575 9.657194 6.670426 47 H 6.641359 7.925732 3.474138 10.553541 7.747655 48 H 6.090944 6.952287 4.187138 11.338855 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976792 2.526440 1.506924 2.481681 17 C 7.238815 4.809022 4.825398 3.916775 4.665150 18 C 6.685572 4.390988 4.275305 3.672912 4.351013 19 C 10.357007 8.948238 8.923165 8.919986 9.277810 20 C 7.390460 5.362304 5.285301 4.937235 5.489328 21 C 8.367583 6.395662 6.522422 6.143097 6.775309 22 C 9.239825 7.469640 7.586622 7.340316 7.892789 23 C 9.240829 7.658384 7.620764 7.538756 7.942777 24 C 8.365764 6.821840 6.596693 6.599957 6.885958 25 C 7.398142 5.630735 5.345490 5.240336 5.575141 26 C 3.312828 2.515549 1.525465 2.537308 2.998127 27 C 3.737134 3.583752 2.536301 3.621044 3.662778 28 C 4.395169 4.718872 3.806042 4.763717 4.652213 29 C 4.696289 5.076329 4.348339 5.118546 5.092276 30 C 4.360247 4.386168 3.844252 4.417104 4.634696 31 C 3.670221 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222012 6.637351 7.638461 33 H 1.080377 2.860911 3.596852 4.875087 5.921855 34 H 4.398293 2.663169 1.930602 2.483082 3.078372 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161814 5.770156 5.884922 4.952567 5.661686 37 H 8.608442 6.547833 6.811026 6.305417 7.047641 38 H 10.071902 8.327694 8.545697 8.269216 8.869937 39 H 8.615420 7.278349 6.938644 7.076339 7.229032 40 H 6.857502 5.149416 4.634136 4.619149 4.804611 41 H 4.031774 3.830087 2.733258 3.865108 3.816630 42 H 5.526350 6.123267 5.431144 6.168451 6.055148 43 H 5.001490 5.062517 4.689727 5.088633 5.345509 44 H 2.721177 1.089682 2.184855 2.813644 4.225611 45 H 3.297897 1.089290 2.176761 2.737408 4.183101 46 H 6.078132 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710951 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762256 10.289557 6.767928 27 C 4.877449 7.243603 6.562392 10.531969 7.378783 28 C 6.126999 8.530918 7.911049 11.867731 8.756124 29 C 6.576007 8.989271 8.554289 12.911495 9.549887 30 C 5.870041 8.218756 7.962997 12.723879 9.093441 31 C 4.531298 6.861281 6.611912 11.480058 7.764792 32 H 6.783706 7.981249 7.079307 8.876243 7.159764 33 H 5.740072 7.647939 7.230398 11.273092 8.084908 34 H 2.442190 4.191643 3.177043 7.095483 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742075 2.723901 4.581660 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686751 4.590302 2.148010 41 H 4.899969 7.146120 6.291425 9.776883 6.921495 42 H 7.639190 10.054555 9.629838 13.929527 10.619716 43 H 6.510717 8.774864 8.659405 13.612241 9.864806 44 H 3.388135 5.161100 5.010920 9.859665 6.123431 45 H 2.569080 3.955576 3.546951 8.106594 4.479212 46 H 2.769365 4.791855 4.198419 8.597316 5.102284 47 H 2.685191 4.464861 4.392067 9.447375 5.587825 48 H 3.436920 5.698828 5.407265 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071565 9.026778 7.926125 6.719315 27 C 8.703322 9.610431 9.367394 8.153332 7.070784 28 C 10.083430 10.991883 10.726398 9.491414 8.431884 29 C 10.839675 11.847083 11.707864 10.528281 9.388228 30 C 10.316894 11.423179 11.445986 10.361337 9.133642 31 C 8.963297 10.092325 10.174551 9.141119 7.882810 32 H 7.927691 8.366065 8.089304 7.331466 6.835856 33 H 9.088179 10.046040 10.105982 9.215059 8.166687 34 H 5.106410 5.996906 5.840256 4.727599 3.540166 35 H 6.797107 8.065536 8.393976 7.543049 6.170794 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264952 9.057817 8.683165 7.416201 6.434548 42 H 11.916410 12.913091 12.745511 11.545512 10.426896 43 H 11.040931 12.199299 12.305703 11.267754 10.007575 44 H 7.077491 8.229746 8.540673 7.772426 6.543833 45 H 5.410119 6.503490 6.798484 6.086565 4.905008 46 H 6.455407 7.445004 7.325273 6.172152 4.940564 47 H 6.782294 7.941024 8.096717 7.135060 5.821115 48 H 7.837364 8.942389 8.944925 7.837940 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628186 5.615824 6.433752 7.194003 7.204613 33 H 3.163583 3.684493 4.089141 4.080307 3.605671 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308986 8.319234 9.601308 10.029615 9.215256 37 H 8.331961 9.143319 10.509156 11.151459 10.504532 38 H 10.046888 10.631488 12.014679 12.839836 12.369451 39 H 8.150190 8.193481 9.479090 10.608557 10.582972 40 H 5.905607 6.140461 7.479540 8.485604 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319660 3.649159 4.728185 5.434029 5.217849 47 H 4.008035 4.724403 5.634195 5.957531 5.405628 48 H 2.672065 3.194739 3.927613 4.237057 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469342 0.000000 33 H 3.109181 4.161250 0.000000 34 H 4.434734 5.019571 4.977589 0.000000 35 H 2.827615 7.126665 4.781726 3.484905 0.000000 36 H 7.860471 8.791818 8.575367 5.232225 5.211303 37 H 9.129072 8.388812 9.262188 5.634239 6.806499 38 H 11.023194 9.118690 10.880952 7.019132 8.931714 39 H 9.438508 7.378143 9.491148 5.013370 8.081847 40 H 7.131156 6.475491 7.588360 2.757640 5.632770 41 H 3.363394 5.280712 4.246676 3.182434 4.521077 42 H 3.383813 7.972741 4.844666 6.933305 6.052137 43 H 2.132467 7.990570 4.104383 6.554245 4.562395 44 H 2.799281 5.158583 2.679475 3.644374 2.562171 45 H 4.098632 4.601351 3.784790 2.558897 3.028507 46 H 4.242483 7.413632 6.256990 2.654892 3.060090 47 H 4.429262 8.595243 6.840414 3.883506 2.514430 48 H 3.070037 7.888275 5.749651 3.755762 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950894 2.470333 0.000000 41 H 8.222070 8.816227 10.101229 7.353711 5.458262 42 H 11.090893 12.233723 13.911027 11.584803 9.504028 43 H 9.722470 11.144730 13.113687 11.542245 9.239802 44 H 6.056766 7.088055 9.033714 8.287219 6.107843 45 H 4.864051 5.513212 7.319425 6.656454 4.598510 46 H 5.799451 6.885691 8.469037 6.399365 4.061716 47 H 5.351863 6.962873 8.869226 7.554709 5.163837 48 H 6.692003 8.110932 9.929670 8.105595 5.719778 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490843 6.387826 6.051265 4.763353 4.411025 47 H 4.893583 6.870730 5.983910 4.909984 4.828808 48 H 3.557775 5.132191 4.545769 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596659826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2427 565. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 0.000000594 0.000000233 2 9 0.000000353 0.000001071 0.000000630 3 9 -0.000000291 0.000000427 -0.000000051 4 8 -0.000000080 -0.000000032 -0.000000105 5 7 0.000000583 -0.000000251 0.000000472 6 7 0.000000564 -0.000000436 0.000000208 7 7 0.000001177 -0.000000496 0.000000550 8 7 -0.000000207 0.000000140 -0.000000084 9 7 -0.000000448 -0.000002030 -0.000001041 10 6 0.000000899 -0.000000670 0.000000243 11 6 0.000000771 -0.000000183 0.000000590 12 6 0.000000528 0.000000256 0.000000370 13 6 -0.000000018 0.000000305 0.000000172 14 6 -0.000000129 0.000000690 0.000000077 15 6 -0.000000586 0.000000790 -0.000000072 16 6 0.000000025 0.000000305 0.000000147 17 6 -0.000000102 0.000000157 0.000000007 18 6 -0.000000152 -0.000000063 -0.000000247 19 6 -0.000000533 -0.000001654 -0.000001012 20 6 -0.000000249 -0.000000512 -0.000000362 21 6 -0.000000132 -0.000000714 -0.000000319 22 6 -0.000000172 -0.000001109 -0.000000534 23 6 -0.000000291 -0.000001327 -0.000000694 24 6 -0.000000469 -0.000001098 -0.000000678 25 6 -0.000000412 -0.000000707 -0.000000553 26 6 0.000000041 0.000000543 0.000000226 27 6 -0.000000106 0.000000374 0.000000041 28 6 -0.000000196 0.000000623 0.000000116 29 6 0.000000027 0.000000936 0.000000361 30 6 0.000000192 0.000001104 0.000000517 31 6 0.000000131 0.000000921 0.000000428 32 1 0.000000899 -0.000001065 0.000000222 33 1 0.000000840 0.000000244 0.000000610 34 1 -0.000000154 -0.000000138 -0.000000131 35 1 -0.000000013 0.000000900 0.000000319 36 1 -0.000000081 0.000000174 0.000000015 37 1 0.000000015 -0.000000560 -0.000000175 38 1 -0.000000109 -0.000001236 -0.000000515 39 1 -0.000000612 -0.000001255 -0.000000895 40 1 -0.000000490 -0.000000575 -0.000000554 41 1 -0.000000254 0.000000109 -0.000000124 42 1 -0.000000011 0.000001097 0.000000404 43 1 0.000000292 0.000001387 0.000000712 44 1 0.000000592 0.000000442 0.000000569 45 1 0.000000465 0.000000009 0.000000317 46 1 -0.000000682 0.000000533 -0.000000269 47 1 -0.000000690 0.000000993 -0.000000102 48 1 -0.000000574 0.000000986 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000067 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= -3.55D-11 DEPred=-3.40D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00267 0.00306 0.00402 0.00786 Eigenvalues --- 0.00921 0.01029 0.01455 0.01524 0.01646 Eigenvalues --- 0.01818 0.01902 0.02048 0.02122 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02237 0.02242 0.02261 0.02264 0.02270 Eigenvalues --- 0.02284 0.02297 0.02302 0.02332 0.02468 Eigenvalues --- 0.02513 0.02557 0.02986 0.03241 0.04375 Eigenvalues --- 0.04706 0.04969 0.05176 0.05467 0.05538 Eigenvalues --- 0.05612 0.05986 0.06728 0.06765 0.07124 Eigenvalues --- 0.07462 0.08458 0.08542 0.09538 0.12787 Eigenvalues --- 0.15327 0.15771 0.15842 0.15990 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16031 0.16108 0.16282 0.17295 0.17431 Eigenvalues --- 0.18887 0.19406 0.21028 0.22037 0.22265 Eigenvalues --- 0.22598 0.23021 0.23336 0.23389 0.23726 Eigenvalues --- 0.24196 0.24547 0.24787 0.24927 0.25002 Eigenvalues --- 0.25089 0.25279 0.25680 0.25862 0.26533 Eigenvalues --- 0.27885 0.29216 0.29580 0.30287 0.30895 Eigenvalues --- 0.32185 0.33124 0.34047 0.34559 0.34661 Eigenvalues --- 0.34711 0.34927 0.34952 0.35093 0.35497 Eigenvalues --- 0.35534 0.35572 0.35598 0.35609 0.35737 Eigenvalues --- 0.35827 0.35949 0.36047 0.36290 0.36337 Eigenvalues --- 0.38991 0.40555 0.40700 0.42463 0.42786 Eigenvalues --- 0.43302 0.43695 0.46076 0.46118 0.46839 Eigenvalues --- 0.47049 0.47248 0.47277 0.47600 0.47987 Eigenvalues --- 0.48302 0.48674 0.49899 0.51971 0.52354 Eigenvalues --- 0.52675 0.53342 0.54097 0.55918 0.60106 Eigenvalues --- 0.64857 0.67045 1.31419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.04242534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81832473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 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0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 -0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 -0.00000 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0.00000 -0.00000 -0.00000 0.01483 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-5.823691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977926 7.926317 6.673173 2 9 0 -1.990493 10.818724 2.821785 3 9 0 2.366452 9.377813 -0.055862 4 8 0 1.084601 8.418757 4.468672 5 7 0 1.126064 11.196731 5.089693 6 7 0 2.141890 10.917841 5.937927 7 7 0 2.704351 12.620317 4.567937 8 7 0 -0.492105 7.381600 6.489924 9 7 0 3.768907 4.254904 11.990784 10 6 0 3.060165 11.794761 5.586306 11 6 0 1.482678 12.211017 4.283800 12 6 0 -0.101926 10.427910 5.115424 13 6 0 -0.055174 9.191383 4.179108 14 6 0 -1.350987 8.338858 4.373506 15 6 0 -1.368219 7.117369 3.443800 16 6 0 -1.477990 7.879377 5.803042 17 6 0 -2.193745 7.228875 8.033947 18 6 0 -0.874385 7.013013 7.765453 19 6 0 2.985254 4.722842 11.279139 20 6 0 0.121152 6.430273 8.682388 21 6 0 -0.114517 6.371630 10.060236 22 6 0 0.818090 5.810329 10.914302 23 6 0 2.013901 5.302304 10.397612 24 6 0 2.264602 5.362616 9.024210 25 6 0 1.322767 5.923090 8.178280 26 6 0 0.069143 9.649635 2.729421 27 6 0 1.178309 9.295775 1.965414 28 6 0 1.282381 9.735479 0.657622 29 6 0 0.319141 10.525761 0.057533 30 6 0 -0.792654 10.886060 0.808282 31 6 0 -0.894024 10.445780 2.114506 32 1 0 4.017968 11.845941 6.084953 33 1 0 0.829268 12.615809 3.524583 34 1 0 0.914562 7.975111 5.322571 35 1 0 -2.207744 8.974040 4.140232 36 1 0 -2.744008 7.003113 8.934557 37 1 0 -1.027708 6.782323 10.475233 38 1 0 0.628671 5.770952 11.980536 39 1 0 3.192050 4.968652 8.625235 40 1 0 1.511727 5.964556 7.112879 41 1 0 1.953701 8.678719 2.398016 42 1 0 0.439304 10.848525 -0.969358 43 1 0 -1.581453 11.502822 0.394762 44 1 0 -0.929508 11.081290 4.840458 45 1 0 -0.240715 10.104585 6.146322 46 1 0 -0.485669 6.499257 3.616731 47 1 0 -2.258826 6.512992 3.627383 48 1 0 -1.376686 7.427178 2.397508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916730 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648274 4.234181 4.799410 0.000000 5 N 5.481400 3.872883 5.596763 2.846845 0.000000 6 N 5.975142 5.176558 6.192545 3.085772 1.352473 7 N 7.665111 5.323190 5.657519 4.504060 2.188566 8 N 2.551393 5.245402 7.416437 2.765350 4.374282 9 N 9.342163 12.661950 13.165590 9.006961 10.138966 10 C 7.252908 5.839895 6.177130 4.068091 2.084469 11 C 6.630591 4.017323 5.257449 3.817575 1.343657 12 C 4.117758 2.996699 5.825615 2.421328 1.449036 13 C 4.045149 2.869848 4.882009 1.407084 2.499181 14 C 2.847032 2.994419 5.875210 2.438756 3.849174 15 C 3.697892 3.804492 5.595088 2.959780 5.056836 16 C 1.734687 4.217857 7.166018 2.939107 4.277241 17 C 1.718449 6.332058 9.531965 4.987441 5.952616 18 C 2.540095 6.337901 8.790238 4.084423 5.353969 19 C 8.187594 11.551826 12.269227 7.978392 9.147517 20 C 3.984893 7.619988 9.491385 4.757910 6.052803 21 C 4.699825 8.700064 10.841024 6.074060 7.037538 22 C 6.072422 9.922752 11.639110 6.958525 7.939411 23 C 6.758344 10.191134 11.225381 6.762263 7.981636 24 C 6.291584 9.292203 9.928741 5.611179 7.128365 25 C 4.977371 7.977278 8.990300 4.477306 6.114683 26 C 5.273295 2.370106 3.620679 2.360341 3.013548 27 C 6.427496 3.618570 2.346055 2.654099 3.657524 28 C 7.590135 4.070471 1.346177 4.036951 4.669362 29 C 7.835461 3.614045 2.349921 4.948084 5.140423 30 C 6.923326 2.343832 3.605760 4.796887 4.701965 31 C 5.609972 1.357046 4.059773 3.683188 3.673747 32 H 8.040645 6.914119 6.821200 4.791930 3.126520 33 H 6.811731 3.416795 5.066275 4.309495 2.133411 34 H 4.120433 4.772779 5.744833 0.977179 3.236943 35 H 2.847226 2.277798 6.220411 3.354959 4.117779 36 H 2.453749 7.245182 10.610544 6.050325 6.880906 37 H 4.423543 8.706019 11.364896 6.574082 7.289017 38 H 6.769139 10.780665 12.684802 7.977897 8.784656 39 H 7.115261 9.734585 9.771579 5.798412 7.453678 40 H 4.919231 7.364916 7.985720 3.632819 5.622959 41 H 6.569933 4.507313 2.584689 2.260648 3.777630 42 H 8.867076 4.503062 2.590630 5.991022 6.107780 43 H 7.359345 2.554553 4.506072 5.763336 5.428325 44 H 4.184342 2.295576 6.143219 3.359159 2.073842 45 H 3.537619 3.824169 6.767023 2.722680 2.043852 46 H 4.194006 4.642653 5.468878 2.622218 5.180111 47 H 3.433865 4.388658 6.570137 3.939316 5.960976 48 H 4.592867 3.472659 4.882119 3.366138 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443831 6.430826 0.000000 9 N 9.147622 11.234415 7.628362 0.000000 10 C 1.317518 1.358389 5.736823 9.918120 0.000000 11 C 2.200681 1.319373 5.664805 11.310357 2.087643 12 C 2.439519 3.602996 3.364743 10.017980 3.476899 13 C 3.301695 4.418569 2.967506 10.000735 4.296873 14 C 4.615057 5.900378 2.476539 10.045642 5.733446 15 C 5.743267 6.937719 3.180608 10.374715 6.788145 16 C 4.728000 6.441582 1.300599 8.885656 5.997671 17 C 6.066260 8.066736 2.302805 7.749471 7.378471 18 C 5.261696 7.380605 1.381655 6.857168 6.564639 19 C 8.223006 10.367703 6.488266 1.157375 9.078877 20 C 5.635043 7.868816 2.467388 5.383664 6.855746 21 C 6.538566 8.783932 3.729576 4.825819 7.713949 22 C 7.252823 9.497909 4.874487 3.505066 8.320329 23 C 7.172128 9.381639 5.086605 2.591389 8.148333 24 C 6.356157 8.527953 4.254213 3.505784 7.336525 25 C 5.535132 7.732801 2.876031 4.827177 6.649316 26 C 4.024815 4.376005 4.427230 11.338617 4.659353 27 C 4.397777 4.489377 5.188983 11.516494 4.785099 28 C 5.478901 5.063087 6.534929 12.831995 5.629661 29 C 6.168887 5.515445 7.205520 13.914992 6.300071 30 C 5.909807 5.419566 6.682262 13.777824 6.204793 31 C 4.904912 4.867878 5.356773 12.554311 5.432196 32 H 2.098250 2.150950 6.358860 9.621056 1.081043 33 H 3.229598 2.145821 6.159239 12.256541 3.146700 34 H 3.247254 5.034954 1.921895 8.151828 4.388952 35 H 5.092091 6.132451 3.316676 10.937174 6.148046 36 H 6.940958 8.961305 3.345228 7.701379 8.237664 37 H 6.909125 9.105306 4.065550 5.629588 8.107827 38 H 8.080434 10.303828 5.830707 3.487060 9.115076 39 H 6.611906 8.674531 4.894371 3.488427 7.473169 40 H 5.129586 7.224835 2.532080 5.640189 6.222490 41 H 4.192857 4.561604 4.940465 10.718503 4.593384 42 H 7.114364 6.239496 8.278163 14.917351 7.123272 43 H 6.703146 6.085417 7.437886 14.684223 6.970077 44 H 3.265677 3.955731 4.074282 10.945402 4.121022 45 H 2.526187 4.182538 2.756067 9.189863 3.750483 46 H 5.640558 6.967668 3.005629 9.657293 6.670421 47 H 6.641356 7.925729 3.474179 10.553625 7.747653 48 H 6.090950 6.952289 4.187175 11.338933 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390300 1.551732 0.000000 14 C 4.799095 2.544550 1.563240 0.000000 15 C 5.897326 3.918865 2.562479 1.535150 0.000000 16 C 5.462303 2.976809 2.526445 1.506926 2.481679 17 C 7.238883 4.809087 4.825423 3.916775 4.665123 18 C 6.685574 4.390999 4.275309 3.672917 4.351029 19 C 10.356894 8.948177 8.923144 8.919995 9.277878 20 C 7.390421 5.362285 5.285295 4.937241 5.489365 21 C 8.367597 6.395681 6.522438 6.143105 6.775332 22 C 9.239807 7.469637 7.586630 7.340324 7.892826 23 C 9.240736 7.658333 7.620747 7.538764 7.942839 24 C 8.365613 6.821749 6.596653 6.599965 6.886038 25 C 7.398011 5.630652 5.345450 5.240343 5.575214 26 C 3.312832 2.515549 1.525465 2.537306 2.998119 27 C 3.737136 3.583754 2.536301 3.621041 3.662770 28 C 4.395176 4.718873 3.806043 4.763715 4.652201 29 C 4.696300 5.076330 4.348340 5.118544 5.092261 30 C 4.360261 4.386169 3.844253 4.417103 4.634680 31 C 3.670233 3.103747 2.557296 3.122662 3.615273 32 H 3.131313 4.463666 5.222011 6.637345 7.638460 33 H 1.080377 2.860909 3.596851 4.875089 5.921851 34 H 4.398261 2.663152 1.930599 2.483092 3.078407 35 H 4.910993 2.738469 2.163864 1.091745 2.153380 36 H 8.161904 5.770235 5.884951 4.952566 5.661649 37 H 8.608519 6.547896 6.811063 6.305425 7.047642 38 H 10.071916 8.327712 8.545716 8.269225 8.869964 39 H 8.615211 7.278224 6.938585 7.076346 7.229129 40 H 6.857318 5.149294 4.634070 4.619156 4.804706 41 H 4.031770 3.830088 2.733257 3.865104 3.816625 42 H 5.526362 6.123268 5.431145 6.168449 6.055132 43 H 5.001505 5.062517 4.689728 5.088633 5.345493 44 H 2.721175 1.089681 2.184855 2.813650 4.225611 45 H 3.297897 1.089290 2.176761 2.737402 4.183102 46 H 6.078122 4.222280 2.783727 2.169243 1.091266 47 H 6.848154 4.710952 3.512017 2.171326 1.091859 48 H 5.883806 4.244582 2.834240 2.176325 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431542 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737693 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027195 2.500960 3.716559 1.399087 22 C 5.973100 4.402258 3.771759 2.452007 2.418986 23 C 6.320180 5.196429 4.265791 1.434014 2.792276 24 C 5.542292 4.933600 3.763179 2.452214 2.418908 25 C 4.160896 3.753900 2.487134 3.717497 1.398299 26 C 3.869701 6.254498 5.762260 10.289542 6.767925 27 C 4.877448 7.243612 6.562394 10.531963 7.378782 28 C 6.126999 8.530926 7.911051 11.867727 8.756124 29 C 6.576009 8.989284 8.554293 12.911486 9.549887 30 C 5.870047 8.218777 7.963002 12.723863 9.093438 31 C 4.531306 6.861307 6.611919 11.480040 7.764789 32 H 6.783705 7.981307 7.079293 8.876069 7.159700 33 H 5.740087 7.648009 7.230404 11.272992 8.084877 34 H 2.442196 4.191659 3.177049 7.095472 3.782115 35 H 2.120322 4.266944 4.331940 9.798159 5.703130 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820338 2.742067 2.723901 4.581658 2.158266 38 H 6.858929 5.066275 4.644224 2.672821 3.401479 39 H 6.184365 5.870692 4.631904 2.673274 3.401474 40 H 3.784260 4.022113 2.686754 4.590301 2.148011 41 H 4.899965 7.146123 6.291425 9.776881 6.921494 42 H 7.639192 10.054567 9.629842 13.929520 10.619716 43 H 6.510725 8.774888 8.659412 13.612222 9.864803 44 H 3.388163 5.161179 5.010940 9.859607 6.123420 45 H 2.569093 3.955650 3.546962 8.106531 4.479190 46 H 2.769366 4.791833 4.198445 8.597409 5.102339 47 H 2.685182 4.464809 4.392075 9.447453 5.587862 48 H 3.436919 5.698803 5.407280 10.257842 6.537358 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032428 9.071575 9.026767 7.926092 6.719284 27 C 8.703343 9.610447 9.367389 8.153304 7.070755 28 C 10.083450 10.991900 10.726396 9.491390 8.431859 29 C 10.839692 11.847096 11.707858 10.528256 9.388204 30 C 10.316909 11.423186 11.445974 10.361309 9.133617 31 C 8.963311 10.092331 10.174537 9.141087 7.882781 32 H 7.927697 8.366029 8.089159 7.331236 6.835663 33 H 9.088194 10.046026 10.105901 9.214928 8.166574 34 H 5.106430 5.996920 5.840247 4.727565 3.540127 35 H 6.797102 8.065530 8.393970 7.543044 6.170789 36 H 2.929188 4.246253 5.260320 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403519 2.154224 1.083766 2.145912 40 H 3.390767 3.867265 3.388248 2.140640 1.082823 41 H 8.264975 9.057837 8.683164 7.416174 6.434518 42 H 11.916428 12.913105 12.745506 11.545488 10.426874 43 H 11.040943 12.199303 12.305689 11.267725 10.007550 44 H 7.077513 8.229746 8.540626 7.772346 6.543763 45 H 5.410139 6.503487 6.798430 6.086470 4.904919 46 H 6.455447 7.445062 7.325359 6.172258 4.940662 47 H 6.782303 7.941054 8.096786 7.135160 5.821207 48 H 7.837388 8.942428 8.944989 7.838021 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628194 5.615835 6.433770 7.194024 7.204631 33 H 3.163584 3.684489 4.089142 4.080314 3.605683 34 H 3.200499 3.617212 4.999594 5.880558 5.636224 35 H 2.762433 4.037165 4.988922 5.045930 4.093921 36 H 7.309010 8.319245 9.601318 10.029630 9.215282 37 H 8.331997 9.143357 10.509193 11.151493 10.504564 38 H 10.046909 10.631517 12.014707 12.839860 12.369469 39 H 8.150139 8.193434 9.479047 10.608514 10.582927 40 H 5.905553 6.140406 7.479492 8.485561 8.323420 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143994 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987084 4.919328 4.974345 4.039219 45 H 3.460954 4.488629 5.708055 6.128961 5.423100 46 H 3.319641 3.649135 4.728156 5.433998 5.217822 47 H 4.008030 4.724396 5.634186 5.957521 5.405619 48 H 2.672060 3.194740 3.927607 4.237042 3.851052 31 32 33 34 35 31 C 0.000000 32 H 6.469355 0.000000 33 H 3.109192 4.161250 0.000000 34 H 4.434734 5.019529 4.977562 0.000000 35 H 2.827622 7.126657 4.781731 3.484908 0.000000 36 H 7.860502 8.791902 8.575459 5.232243 5.211304 37 H 9.129104 8.388899 9.262260 5.634278 6.806494 38 H 11.023210 9.118701 10.880968 7.019156 8.931707 39 H 9.438460 7.377823 9.490965 5.013316 8.081842 40 H 7.131110 6.475227 7.588201 2.757561 5.632769 41 H 3.363394 5.280719 4.246667 3.182435 4.521079 42 H 3.383812 7.972764 4.844674 6.933307 6.052146 43 H 2.132467 7.990589 4.104399 6.554246 4.562403 44 H 2.799276 5.158583 2.679472 3.644363 2.562169 45 H 4.098629 4.601354 3.784789 2.558884 3.028487 46 H 4.242461 7.413628 6.256977 2.654935 3.060089 47 H 4.429255 8.595238 6.840414 3.883535 2.514434 48 H 3.070018 7.888283 5.749646 3.755801 2.473969 36 37 38 39 40 36 H 0.000000 37 H 2.316919 0.000000 38 H 4.708627 2.456094 0.000000 39 H 6.282635 4.951591 4.297981 0.000000 40 H 4.744301 4.292191 4.950894 2.470330 0.000000 41 H 8.222074 8.816267 10.101262 7.353663 5.458201 42 H 11.090907 12.233756 13.911051 11.584763 9.503988 43 H 9.722500 11.144758 13.113700 11.542200 9.239764 44 H 6.056863 7.088121 9.033733 8.287106 6.107741 45 H 4.864141 5.513280 7.319444 6.656327 4.598383 46 H 5.799417 6.885709 8.469085 6.399491 4.061840 47 H 5.351796 6.962847 8.869240 7.554837 5.163965 48 H 6.691967 8.110935 9.929701 8.105695 5.719870 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477808 5.973423 4.512974 0.000000 45 H 4.571471 7.186708 6.069026 1.770218 0.000000 46 H 3.490823 6.387794 6.051238 4.763353 4.411033 47 H 4.893577 6.870719 5.983901 4.909988 4.828805 48 H 3.557785 5.132175 4.545744 4.418202 4.744739 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.772415 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299608 0.0724514 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597124290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000049 -0.000037 0.000035 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1891. 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 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000271 0.000000768 0.000000183 2 9 0.000000527 0.000000950 0.000000528 3 9 -0.000000218 0.000000440 -0.000000127 4 8 -0.000000160 -0.000000074 0.000000135 5 7 0.000000733 0.000000460 -0.000000149 6 7 0.000000697 -0.000000124 0.000000710 7 7 0.000000643 -0.000000060 0.000000538 8 7 -0.000000253 -0.000000173 0.000000039 9 7 -0.000000710 -0.000001899 -0.000001302 10 6 0.000000901 -0.000001660 0.000000267 11 6 0.000001142 -0.000000225 0.000000611 12 6 0.000000199 -0.000000747 0.000000347 13 6 0.000000243 0.000001078 -0.000000215 14 6 -0.000000383 -0.000000018 0.000000402 15 6 -0.000000160 0.000001048 0.000000052 16 6 -0.000000440 0.000000728 -0.000000189 17 6 -0.000000367 0.000000375 -0.000000085 18 6 0.000000095 -0.000000120 -0.000000454 19 6 0.000000052 -0.000001986 -0.000000453 20 6 -0.000000165 -0.000000544 0.000000006 21 6 -0.000000140 -0.000000670 -0.000000673 22 6 0.000000111 -0.000001159 -0.000000618 23 6 -0.000000770 -0.000001101 -0.000000785 24 6 -0.000000510 -0.000001125 -0.000000766 25 6 -0.000000373 -0.000000763 -0.000000504 26 6 -0.000000269 0.000000536 0.000000402 27 6 0.000000049 0.000000445 -0.000000171 28 6 -0.000000202 0.000000486 0.000000588 29 6 -0.000000093 0.000001059 0.000000196 30 6 0.000000323 0.000001084 0.000000336 31 6 0.000000056 0.000000944 0.000000972 32 1 0.000000947 -0.000000928 0.000000182 33 1 0.000000808 0.000000164 0.000000677 34 1 -0.000000128 -0.000000238 -0.000000175 35 1 -0.000000124 0.000000894 0.000000251 36 1 0.000000016 0.000000193 0.000000034 37 1 0.000000005 -0.000000495 -0.000000167 38 1 -0.000000057 -0.000001213 -0.000000493 39 1 -0.000000643 -0.000001338 -0.000000855 40 1 -0.000000590 -0.000000573 -0.000000592 41 1 -0.000000235 0.000000139 -0.000000203 42 1 -0.000000050 0.000001106 0.000000418 43 1 0.000000286 0.000001374 0.000000660 44 1 0.000000562 0.000000524 0.000000459 45 1 0.000000608 0.000000097 0.000000453 46 1 -0.000000840 0.000000486 -0.000000362 47 1 -0.000000811 0.000000888 -0.000000119 48 1 -0.000000581 0.000000968 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 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 0.000000507 RMS 0.000000132 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= 8.37D-11 DEPred=-5.82D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00270 0.00311 0.00396 0.00744 Eigenvalues --- 0.00906 0.01013 0.01425 0.01538 0.01644 Eigenvalues --- 0.01818 0.01901 0.02063 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02241 0.02261 0.02264 0.02269 Eigenvalues --- 0.02286 0.02297 0.02303 0.02332 0.02466 Eigenvalues --- 0.02513 0.02557 0.02983 0.03245 0.04379 Eigenvalues --- 0.04705 0.04938 0.05174 0.05447 0.05533 Eigenvalues --- 0.05612 0.05999 0.06705 0.06730 0.07131 Eigenvalues --- 0.07353 0.08409 0.08552 0.09540 0.12778 Eigenvalues --- 0.15287 0.15702 0.15830 0.15987 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16027 0.16114 0.16269 0.17291 0.17373 Eigenvalues --- 0.18855 0.19378 0.21097 0.22037 0.22135 Eigenvalues --- 0.22682 0.23027 0.23228 0.23369 0.23706 Eigenvalues --- 0.24192 0.24554 0.24788 0.24852 0.25002 Eigenvalues --- 0.25033 0.25250 0.25703 0.25858 0.26442 Eigenvalues --- 0.27844 0.29194 0.29581 0.30238 0.30926 Eigenvalues --- 0.32180 0.33126 0.34072 0.34557 0.34653 Eigenvalues --- 0.34707 0.34911 0.34948 0.35094 0.35496 Eigenvalues --- 0.35534 0.35569 0.35596 0.35609 0.35736 Eigenvalues --- 0.35831 0.35950 0.36038 0.36292 0.36340 Eigenvalues --- 0.38895 0.40503 0.40774 0.42458 0.42773 Eigenvalues --- 0.43180 0.43596 0.45904 0.46114 0.46861 Eigenvalues --- 0.47044 0.47254 0.47281 0.47596 0.47955 Eigenvalues --- 0.48284 0.48669 0.49890 0.51972 0.52282 Eigenvalues --- 0.52692 0.53374 0.54094 0.55864 0.60054 Eigenvalues --- 0.64543 0.67050 1.31305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.59646348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39253 0.60747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84768 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 0.00000 1.96768 A16 1.89758 -0.00000 -0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 0.00000 -0.00000 1.94757 A28 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14179 0.00000 0.00000 -0.00000 0.00000 2.14180 A41 2.15774 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24528 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08636 0.00000 -0.00000 0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 -0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.002731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977902 7.926389 6.673198 2 9 0 -1.990504 10.818698 2.821768 3 9 0 2.366478 9.377833 -0.055846 4 8 0 1.084611 8.418779 4.468686 5 7 0 1.126034 11.196757 5.089689 6 7 0 2.141856 10.917890 5.937937 7 7 0 2.704312 12.620352 4.567928 8 7 0 -0.492102 7.381587 6.489921 9 7 0 3.768888 4.254821 11.990757 10 6 0 3.060125 11.794813 5.586311 11 6 0 1.482646 12.211035 4.283785 12 6 0 -0.101945 10.427919 5.115419 13 6 0 -0.055172 9.191389 4.179110 14 6 0 -1.350976 8.338847 4.373505 15 6 0 -1.368181 7.117348 3.443814 16 6 0 -1.477981 7.879385 5.803046 17 6 0 -2.193725 7.228942 8.033971 18 6 0 -0.874376 7.013032 7.765461 19 6 0 2.985239 4.722776 11.279118 20 6 0 0.121155 6.430272 8.682389 21 6 0 -0.114489 6.371668 10.060243 22 6 0 0.818112 5.810346 10.914302 23 6 0 2.013891 5.302261 10.397598 24 6 0 2.264568 5.362532 9.024190 25 6 0 1.322739 5.923028 8.178268 26 6 0 0.069148 9.649635 2.729421 27 6 0 1.178323 9.295787 1.965423 28 6 0 1.282398 9.735487 0.657630 29 6 0 0.319150 10.525754 0.057532 30 6 0 -0.792653 10.886041 0.808272 31 6 0 -0.894026 10.445765 2.114498 32 1 0 4.017923 11.846011 6.084965 33 1 0 0.829238 12.615810 3.524556 34 1 0 0.914566 7.975119 5.322577 35 1 0 -2.207740 8.974014 4.140215 36 1 0 -2.743981 7.003211 8.934593 37 1 0 -1.027654 6.782408 10.475250 38 1 0 0.628714 5.771000 11.980540 39 1 0 3.191991 4.968521 8.625205 40 1 0 1.511678 5.964464 7.112861 41 1 0 1.953721 8.678743 2.398032 42 1 0 0.439316 10.848515 -0.969360 43 1 0 -1.581459 11.502790 0.394745 44 1 0 -0.929536 11.081286 4.840447 45 1 0 -0.240731 10.104598 6.146319 46 1 0 -0.485627 6.499247 3.616763 47 1 0 -2.258784 6.512963 3.627391 48 1 0 -1.376637 7.427145 2.397518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916698 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648262 4.234180 4.799412 0.000000 5 N 5.481341 3.872880 5.596760 2.846845 0.000000 6 N 5.975082 5.176557 6.192550 3.085778 1.352474 7 N 7.665051 5.323188 5.657503 4.504054 2.188566 8 N 2.551392 5.245406 7.416438 2.765354 4.374305 9 N 9.342164 12.661968 13.165586 9.006966 10.139028 10 C 7.252848 5.839893 6.177125 4.068089 2.084469 11 C 6.630533 4.017321 5.257432 3.817568 1.343656 12 C 4.117700 2.996698 5.825614 2.421327 1.449036 13 C 4.045127 2.869847 4.882008 1.407085 2.499180 14 C 2.847033 2.994419 5.875212 2.438756 3.849175 15 C 3.697928 3.804500 5.595095 2.959776 5.056836 16 C 1.734686 4.217849 7.166019 2.939106 4.277234 17 C 1.718449 6.332038 9.531963 4.987430 5.952575 18 C 2.540095 6.337897 8.790237 4.084419 5.353966 19 C 8.187594 11.551842 12.269223 7.978397 9.147574 20 C 3.984893 7.619991 9.491383 4.757910 6.052822 21 C 4.699827 8.700059 10.841010 6.074045 7.037527 22 C 6.072424 9.922753 11.639096 6.958514 7.939418 23 C 6.758344 10.191146 11.225378 6.762267 7.981684 24 C 6.291583 9.292223 9.928750 5.611199 7.128446 25 C 4.977370 7.977296 8.990312 4.477329 6.114755 26 C 5.273279 2.370106 3.620679 2.360342 3.013546 27 C 6.427489 3.618570 2.346055 2.654101 3.657521 28 C 7.590129 4.070470 1.346178 4.036953 4.669359 29 C 7.835451 3.614045 2.349921 4.948086 5.140420 30 C 6.923309 2.343832 3.605760 4.796888 4.701961 31 C 5.609950 1.357046 4.059773 3.683188 3.673744 32 H 8.040586 6.914118 6.821197 4.791931 3.126520 33 H 6.811676 3.416792 5.066249 4.309486 2.133411 34 H 4.120420 4.772779 5.744831 0.977179 3.236960 35 H 2.847221 2.277796 6.220408 3.354960 4.117783 36 H 2.453749 7.245157 10.610543 6.050313 6.880853 37 H 4.423546 8.706004 11.364874 6.574054 7.288972 38 H 6.769141 10.780662 12.684781 7.977878 8.784646 39 H 7.115259 9.734614 9.771600 5.798447 7.453790 40 H 4.919226 7.364940 7.985746 3.632865 5.623063 41 H 6.569931 4.507313 2.584688 2.260651 3.777629 42 H 8.867068 4.503062 2.590631 5.991023 6.107776 43 H 7.359325 2.554553 4.506071 5.763336 5.428322 44 H 4.184275 2.295576 6.143220 3.359158 2.073843 45 H 3.537556 3.824170 6.767021 2.722677 2.043850 46 H 4.194040 4.642664 5.468896 2.622217 5.180113 47 H 3.433925 4.388662 6.570143 3.939315 5.960976 48 H 4.592900 3.472673 4.882120 3.366128 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443857 6.430847 0.000000 9 N 9.147696 11.234493 7.628361 0.000000 10 C 1.317518 1.358390 5.736846 9.918203 0.000000 11 C 2.200682 1.319373 5.664824 11.310422 2.087643 12 C 2.439518 3.602997 3.364761 10.018021 3.476899 13 C 3.301698 4.418565 2.967514 10.000748 4.296872 14 C 4.615060 5.900377 2.476535 10.045635 5.733446 15 C 5.743268 6.937715 3.180583 10.374670 6.788142 16 C 4.727994 6.441573 1.300600 8.885655 5.997663 17 C 6.066215 8.066693 2.302805 7.749472 7.378426 18 C 5.261693 7.380601 1.381654 6.857168 6.564634 19 C 8.223074 10.367773 6.488265 1.157375 9.078952 20 C 5.635066 7.868837 2.467387 5.383664 6.855768 21 C 6.538550 8.783919 3.729575 4.825820 7.713932 22 C 7.252828 9.497916 4.874485 3.505066 8.320334 23 C 7.172186 9.381695 5.086604 2.591389 8.148394 24 C 6.356258 8.528048 4.254213 3.505784 7.336632 25 C 5.535222 7.732881 2.876031 4.827176 6.649407 26 C 4.024819 4.375998 4.427234 11.338625 4.659351 27 C 4.397782 4.489366 5.188985 11.516496 4.785095 28 C 5.478904 5.063073 6.534931 12.831995 5.629656 29 C 6.168889 5.515433 7.205522 13.914997 6.300067 30 C 5.909807 5.419558 6.682265 13.777834 6.204790 31 C 4.904912 4.867872 5.356777 12.554323 5.432193 32 H 2.098250 2.150949 6.358884 9.621151 1.081043 33 H 3.229598 2.145821 6.159255 12.256600 3.146701 34 H 3.247277 5.034965 1.921897 8.151834 4.388968 35 H 5.092097 6.132453 3.316679 10.937178 6.148049 36 H 6.940898 8.961247 3.345228 7.701380 8.237603 37 H 6.909068 9.105253 4.065548 5.629589 8.107766 38 H 8.080416 10.303813 5.830705 3.487061 9.115057 39 H 6.612049 8.674668 4.894371 3.488426 7.473322 40 H 5.129717 7.224951 2.532079 5.640190 6.222621 41 H 4.192864 4.561592 4.940468 10.718502 4.593381 42 H 7.114366 6.239484 8.278164 14.917355 7.123267 43 H 6.703145 6.085411 7.437889 14.684235 6.970074 44 H 3.265675 3.955736 4.074296 10.945444 4.121023 45 H 2.526180 4.182537 2.756091 9.189907 3.750479 46 H 5.640561 6.967665 3.005596 9.657232 6.670420 47 H 6.641358 7.925726 3.474154 10.553574 7.747651 48 H 6.090950 6.952283 4.187152 11.338884 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390295 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976799 2.526442 1.506924 2.481680 17 C 7.238843 4.809048 4.825408 3.916774 4.665139 18 C 6.685570 4.390993 4.275307 3.672914 4.351019 19 C 10.356954 8.948215 8.923156 8.919990 9.277836 20 C 7.390440 5.362297 5.285299 4.937237 5.489341 21 C 8.367587 6.395672 6.522428 6.143100 6.775317 22 C 9.239815 7.469641 7.586626 7.340319 7.892803 23 C 9.240784 7.658365 7.620757 7.538759 7.942800 24 C 8.365693 6.821804 6.596676 6.599960 6.885989 25 C 7.398080 5.630702 5.345473 5.240339 5.575169 26 C 3.312823 2.515549 1.525465 2.537307 2.998124 27 C 3.737123 3.583753 2.536301 3.621043 3.662775 28 C 4.395161 4.718872 3.806042 4.763716 4.652208 29 C 4.696287 5.076329 4.348339 5.118545 5.092270 30 C 4.360251 4.386168 3.844252 4.417104 4.634691 31 C 3.670225 3.103745 2.557295 3.122662 3.615282 32 H 3.131313 4.463666 5.222011 6.637346 7.638458 33 H 1.080377 2.860912 3.596843 4.875086 5.921846 34 H 4.398271 2.663163 1.930601 2.483086 3.078385 35 H 4.910995 2.738474 2.163866 1.091745 2.153379 36 H 8.161851 5.770188 5.884933 4.952566 5.661671 37 H 8.608474 6.547860 6.811042 6.305420 7.047641 38 H 10.071906 8.327704 8.545705 8.269220 8.869946 39 H 8.615323 7.278299 6.938620 7.076341 7.229070 40 H 6.857416 5.149367 4.634108 4.619151 4.804648 41 H 4.031757 3.830088 2.733258 3.865106 3.816628 42 H 5.526349 6.123267 5.431144 6.168451 6.055142 43 H 5.001498 5.062516 4.689728 5.088634 5.345504 44 H 2.721181 1.089682 2.184855 2.813649 4.225612 45 H 3.297899 1.089290 2.176762 2.737405 4.183101 46 H 6.078120 4.222280 2.783731 2.169243 1.091266 47 H 6.848151 4.710951 3.512017 2.171326 1.091859 48 H 5.883801 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869698 6.254486 5.762257 10.289550 6.767927 27 C 4.877448 7.243606 6.562392 10.531965 7.378782 28 C 6.126999 8.530921 7.911049 11.867727 8.756123 29 C 6.576008 8.989276 8.554291 12.911490 9.549887 30 C 5.870044 8.218765 7.962999 12.723872 9.093440 31 C 4.531301 6.861292 6.611915 11.480050 7.764790 32 H 6.783698 7.981261 7.079289 8.876155 7.159724 33 H 5.740078 7.647972 7.230401 11.273046 8.084894 34 H 2.442192 4.191648 3.177044 7.095478 3.782115 35 H 2.120322 4.266943 4.331942 9.798163 5.703133 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858928 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673273 3.401474 40 H 3.784258 4.022109 2.686752 4.590302 2.148011 41 H 4.899967 7.146121 6.291425 9.776881 6.921493 42 H 7.639191 10.054560 9.629839 13.929523 10.619716 43 H 6.510721 8.774874 8.659408 13.612233 9.864805 44 H 3.388150 5.161136 5.010932 9.859645 6.123431 45 H 2.569084 3.955605 3.546957 8.106573 4.479206 46 H 2.769365 4.791845 4.198428 8.597351 5.102305 47 H 2.685188 4.464840 4.392070 9.447406 5.587839 48 H 3.436919 5.698817 5.407270 10.257797 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071569 9.026773 7.926111 6.719302 27 C 8.703330 9.610437 9.367391 8.153319 7.070771 28 C 10.083437 10.991889 10.726396 9.491402 8.431872 29 C 10.839682 11.847088 11.707861 10.528269 9.388217 30 C 10.316901 11.423182 11.445981 10.361325 9.133631 31 C 8.963303 10.092328 10.174545 9.141105 7.882798 32 H 7.927679 8.366034 8.089228 7.331357 6.835763 33 H 9.088187 10.046035 10.105945 9.214998 8.166634 34 H 5.106417 5.996911 5.840251 4.727584 3.540149 35 H 6.797105 8.065534 8.393974 7.543046 6.170792 36 H 2.929192 4.246256 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057824 8.683163 7.416188 6.434534 42 H 11.916417 12.913096 12.745508 11.545501 10.426886 43 H 11.040936 12.199301 12.305697 11.267742 10.007564 44 H 7.077505 8.229751 8.540658 7.772397 6.543808 45 H 5.410130 6.503492 6.798466 6.086530 4.904975 46 H 6.455421 7.445025 7.325306 6.172192 4.940602 47 H 6.782297 7.941035 8.096744 7.135099 5.821152 48 H 7.837373 8.942403 8.944949 7.837970 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628194 5.615834 6.433768 7.194022 7.204629 33 H 3.163570 3.684469 4.089117 4.080292 3.605667 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762431 4.037163 4.988918 5.045926 4.093918 36 H 7.308996 8.319238 9.601312 10.029621 9.215267 37 H 8.331976 9.143335 10.509171 11.151474 10.504546 38 H 10.046896 10.631499 12.014689 12.839846 12.369459 39 H 8.150169 8.193460 9.479070 10.608538 10.582952 40 H 5.905584 6.140436 7.479518 8.485585 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987085 4.919328 4.974345 4.039219 45 H 3.460954 4.488628 5.708053 6.128961 5.423100 46 H 3.319653 3.649150 4.728174 5.434018 5.217839 47 H 4.008033 4.724400 5.634192 5.957527 5.405625 48 H 2.672062 3.194739 3.927611 4.237052 3.851065 31 32 33 34 35 31 C 0.000000 32 H 6.469354 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019548 4.977567 0.000000 35 H 2.827618 7.126662 4.781731 3.484906 0.000000 36 H 7.860484 8.791839 8.575411 5.232231 5.211303 37 H 9.129086 8.388833 9.262223 5.634254 6.806497 38 H 11.023201 9.118679 10.880961 7.019141 8.931712 39 H 9.438487 7.377998 9.491062 5.013348 8.081845 40 H 7.131136 6.475371 7.588285 2.757607 5.632769 41 H 3.363394 5.280719 4.246648 3.182435 4.521078 42 H 3.383813 7.972762 4.844652 6.933306 6.052141 43 H 2.132467 7.990587 4.104387 6.554245 4.562399 44 H 2.799276 5.158584 2.679481 3.644371 2.562173 45 H 4.098629 4.601350 3.784793 2.558895 3.028497 46 H 4.242475 7.413628 6.256974 2.654909 3.060090 47 H 4.429260 8.595238 6.840409 3.883517 2.514431 48 H 3.070030 7.888278 5.749639 3.755777 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816243 10.101242 7.353690 5.458235 42 H 11.090898 12.233737 13.911037 11.584784 9.504010 43 H 9.722483 11.144743 13.113693 11.542226 9.239785 44 H 6.056810 7.088088 9.033727 8.287176 6.107804 45 H 4.864086 5.513242 7.319436 6.656407 4.598462 46 H 5.799436 6.885697 8.469054 6.399414 4.061764 47 H 5.351836 6.962862 8.869231 7.554760 5.163888 48 H 6.691988 8.110933 9.929681 8.105633 5.719813 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973424 4.512974 0.000000 45 H 4.571470 7.186707 6.069027 1.770219 0.000000 46 H 3.490835 6.387814 6.051255 4.763354 4.411030 47 H 4.893580 6.870726 5.983907 4.909988 4.828806 48 H 3.557778 5.132185 4.545760 4.418207 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299614 0.0724510 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600179544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000031 0.000023 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000073 0.000000618 0.000000201 2 9 0.000000332 0.000001046 0.000000627 3 9 -0.000000339 0.000000464 -0.000000011 4 8 -0.000000168 0.000000053 -0.000000087 5 7 0.000000714 -0.000000156 0.000000374 6 7 0.000000657 -0.000000573 0.000000216 7 7 0.000000883 -0.000000446 0.000000499 8 7 -0.000000125 -0.000000040 -0.000000069 9 7 -0.000000496 -0.000002022 -0.000001084 10 6 0.000000851 -0.000000738 0.000000365 11 6 0.000000906 -0.000000017 0.000000489 12 6 0.000000417 0.000000174 0.000000395 13 6 0.000000150 0.000000273 0.000000096 14 6 -0.000000182 0.000000584 0.000000147 15 6 -0.000000504 0.000000816 -0.000000069 16 6 -0.000000340 0.000000503 -0.000000030 17 6 -0.000000102 0.000000232 0.000000021 18 6 -0.000000148 -0.000000110 -0.000000153 19 6 -0.000000351 -0.000001746 -0.000000840 20 6 -0.000000226 -0.000000507 -0.000000334 21 6 -0.000000121 -0.000000690 -0.000000377 22 6 -0.000000218 -0.000001054 -0.000000503 23 6 -0.000000382 -0.000001293 -0.000000763 24 6 -0.000000455 -0.000001140 -0.000000753 25 6 -0.000000463 -0.000000692 -0.000000545 26 6 -0.000000005 0.000000567 0.000000232 27 6 -0.000000159 0.000000416 0.000000061 28 6 -0.000000054 0.000000562 0.000000079 29 6 -0.000000028 0.000000958 0.000000373 30 6 0.000000153 0.000001107 0.000000517 31 6 0.000000212 0.000000898 0.000000469 32 1 0.000000915 -0.000001057 0.000000229 33 1 0.000000858 0.000000179 0.000000685 34 1 -0.000000160 -0.000000157 -0.000000142 35 1 -0.000000001 0.000000869 0.000000302 36 1 -0.000000066 0.000000192 0.000000015 37 1 0.000000031 -0.000000544 -0.000000179 38 1 -0.000000084 -0.000001233 -0.000000507 39 1 -0.000000614 -0.000001283 -0.000000881 40 1 -0.000000512 -0.000000587 -0.000000560 41 1 -0.000000245 0.000000109 -0.000000125 42 1 -0.000000004 0.000001100 0.000000388 43 1 0.000000300 0.000001382 0.000000698 44 1 0.000000591 0.000000440 0.000000573 45 1 0.000000486 0.000000037 0.000000364 46 1 -0.000000702 0.000000526 -0.000000280 47 1 -0.000000698 0.000000989 -0.000000108 48 1 -0.000000574 0.000000991 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000019 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= -4.05D-11 DEPred=-8.00D-11 R= 5.06D-01 Trust test= 5.06D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00254 0.00305 0.00400 0.00776 Eigenvalues --- 0.00924 0.01017 0.01434 0.01523 0.01645 Eigenvalues --- 0.01818 0.01902 0.02047 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02237 0.02242 0.02261 0.02263 0.02269 Eigenvalues --- 0.02285 0.02297 0.02302 0.02333 0.02467 Eigenvalues --- 0.02514 0.02557 0.02983 0.03247 0.04385 Eigenvalues --- 0.04705 0.04937 0.05177 0.05448 0.05533 Eigenvalues --- 0.05610 0.05993 0.06729 0.06749 0.07149 Eigenvalues --- 0.07424 0.08443 0.08539 0.09539 0.12779 Eigenvalues --- 0.15291 0.15771 0.15834 0.15989 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16027 0.16111 0.16277 0.17291 0.17445 Eigenvalues --- 0.18825 0.19399 0.21061 0.22037 0.22251 Eigenvalues --- 0.22700 0.23023 0.23310 0.23364 0.23706 Eigenvalues --- 0.24195 0.24552 0.24815 0.24947 0.25001 Eigenvalues --- 0.25143 0.25280 0.25685 0.25861 0.26631 Eigenvalues --- 0.27870 0.29207 0.29576 0.30241 0.30923 Eigenvalues --- 0.32199 0.33134 0.34055 0.34554 0.34658 Eigenvalues --- 0.34711 0.34923 0.34958 0.35094 0.35495 Eigenvalues --- 0.35534 0.35570 0.35597 0.35608 0.35734 Eigenvalues --- 0.35831 0.35952 0.36044 0.36294 0.36340 Eigenvalues --- 0.38966 0.40554 0.40799 0.42451 0.42787 Eigenvalues --- 0.43259 0.43648 0.46014 0.46116 0.46851 Eigenvalues --- 0.47028 0.47232 0.47282 0.47603 0.47961 Eigenvalues --- 0.48302 0.48675 0.49819 0.51952 0.52276 Eigenvalues --- 0.52709 0.53380 0.54085 0.55925 0.60098 Eigenvalues --- 0.64698 0.67055 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.34240092D-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= 2.26234563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.502905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977898 7.926402 6.673203 2 9 0 -1.990503 10.818695 2.821767 3 9 0 2.366482 9.377833 -0.055844 4 8 0 1.084614 8.418779 4.468688 5 7 0 1.126032 11.196763 5.089684 6 7 0 2.141860 10.917898 5.937925 7 7 0 2.704298 12.620370 4.567920 8 7 0 -0.492101 7.381585 6.489922 9 7 0 3.768881 4.254802 11.990754 10 6 0 3.060122 11.794828 5.586297 11 6 0 1.482633 12.211046 4.283783 12 6 0 -0.101944 10.427919 5.115419 13 6 0 -0.055170 9.191389 4.179111 14 6 0 -1.350973 8.338846 4.373507 15 6 0 -1.368175 7.117345 3.443817 16 6 0 -1.477980 7.879388 5.803048 17 6 0 -2.193723 7.228954 8.033976 18 6 0 -0.874375 7.013036 7.765464 19 6 0 2.985234 4.722761 11.279117 20 6 0 0.121154 6.430271 8.682391 21 6 0 -0.114489 6.371666 10.060245 22 6 0 0.818111 5.810340 10.914303 23 6 0 2.013887 5.302250 10.397598 24 6 0 2.264563 5.362523 9.024189 25 6 0 1.322736 5.923023 8.178268 26 6 0 0.069150 9.649634 2.729422 27 6 0 1.178327 9.295787 1.965424 28 6 0 1.282401 9.735486 0.657631 29 6 0 0.319153 10.525751 0.057532 30 6 0 -0.792651 10.886038 0.808272 31 6 0 -0.894024 10.445763 2.114498 32 1 0 4.017923 11.846029 6.084946 33 1 0 0.829218 12.615821 3.524560 34 1 0 0.914568 7.975118 5.322577 35 1 0 -2.207738 8.974011 4.140213 36 1 0 -2.743978 7.003228 8.934600 37 1 0 -1.027653 6.782408 10.475253 38 1 0 0.628713 5.770993 11.980541 39 1 0 3.191985 4.968509 8.625204 40 1 0 1.511675 5.964460 7.112862 41 1 0 1.953725 8.678743 2.398034 42 1 0 0.439319 10.848511 -0.969360 43 1 0 -1.581457 11.502785 0.394744 44 1 0 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6.332034 9.531964 4.987430 5.952573 18 C 2.540095 6.337896 8.790238 4.084420 5.353970 19 C 8.187594 11.551845 12.269225 7.978399 9.147590 20 C 3.984893 7.619992 9.491384 4.757911 6.052831 21 C 4.699827 8.700061 10.841011 6.074046 7.037537 22 C 6.072424 9.922755 11.639097 6.958516 7.939430 23 C 6.758344 10.191149 11.225380 6.762269 7.981698 24 C 6.291583 9.292225 9.928752 5.611201 7.128460 25 C 4.977370 7.977297 8.990313 4.477331 6.114767 26 C 5.273276 2.370106 3.620679 2.360342 3.013544 27 C 6.427488 3.618570 2.346055 2.654101 3.657519 28 C 7.590128 4.070470 1.346178 4.036953 4.669355 29 C 7.835449 3.614045 2.349921 4.948086 5.140415 30 C 6.923306 2.343832 3.605760 4.796888 4.701956 31 C 5.609946 1.357046 4.059773 3.683188 3.673739 32 H 8.040586 6.914111 6.821184 4.791934 3.126520 33 H 6.811662 3.416783 5.066265 4.309497 2.133411 34 H 4.120419 4.772779 5.744831 0.977179 3.236966 35 H 2.847221 2.277795 6.220407 3.354960 4.117783 36 H 2.453749 7.245152 10.610544 6.050312 6.880849 37 H 4.423546 8.706005 11.364875 6.574055 7.288980 38 H 6.769141 10.780665 12.684783 7.977880 8.784658 39 H 7.115259 9.734615 9.771601 5.798449 7.453805 40 H 4.919226 7.364940 7.985747 3.632867 5.623074 41 H 6.569931 4.507313 2.584688 2.260651 3.777629 42 H 8.867066 4.503062 2.590631 5.991024 6.107771 43 H 7.359322 2.554553 4.506071 5.763337 5.428316 44 H 4.184260 2.295577 6.143223 3.359158 2.073842 45 H 3.537550 3.824174 6.767019 2.722675 2.043851 46 H 4.194044 4.642666 5.468900 2.622216 5.180114 47 H 3.433934 4.388663 6.570143 3.939314 5.960976 48 H 4.592905 3.472675 4.882120 3.366125 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443868 6.430858 0.000000 9 N 9.147720 11.234524 7.628361 0.000000 10 C 1.317518 1.358390 5.736858 9.918236 0.000000 11 C 2.200682 1.319373 5.664832 11.310445 2.087643 12 C 2.439519 3.602997 3.364763 10.018028 3.476899 13 C 3.301696 4.418568 2.967516 10.000751 4.296872 14 C 4.615062 5.900379 2.476535 10.045635 5.733449 15 C 5.743268 6.937718 3.180579 10.374663 6.788143 16 C 4.727999 6.441576 1.300600 8.885656 5.997668 17 C 6.066219 8.066692 2.302805 7.749472 7.378429 18 C 5.261703 7.380608 1.381654 6.857168 6.564645 19 C 8.223097 10.367802 6.488265 1.157375 9.078983 20 C 5.635081 7.868852 2.467387 5.383664 6.855786 21 C 6.538567 8.783934 3.729575 4.825820 7.713952 22 C 7.252848 9.497936 4.874486 3.505066 8.320358 23 C 7.172207 9.381721 5.086604 2.591389 8.148422 24 C 6.356278 8.528074 4.254212 3.505784 7.336659 25 C 5.535239 7.732902 2.876031 4.827177 6.649430 26 C 4.024812 4.375997 4.427235 11.338628 4.659346 27 C 4.397772 4.489368 5.188986 11.516499 4.785090 28 C 5.478893 5.063073 6.534932 12.831997 5.629648 29 C 6.168878 5.515428 7.205523 13.915000 6.300056 30 C 5.909798 5.419550 6.682266 13.777837 6.204780 31 C 4.904905 4.867866 5.356777 12.554326 5.432185 32 H 2.098250 2.150949 6.358898 9.621191 1.081043 33 H 3.229598 2.145821 6.159260 12.256619 3.146701 34 H 3.247284 5.034979 1.921899 8.151836 4.388979 35 H 5.092098 6.132452 3.316679 10.937180 6.148050 36 H 6.940902 8.961243 3.345228 7.701380 8.237605 37 H 6.909083 9.105264 4.065549 5.629589 8.107783 38 H 8.080437 10.303833 5.830706 3.487061 9.115081 39 H 6.612069 8.674697 4.894370 3.488426 7.473351 40 H 5.129732 7.224972 2.532078 5.640190 6.222642 41 H 4.192855 4.561599 4.940469 10.718504 4.593378 42 H 7.114355 6.239478 8.278165 14.917357 7.123255 43 H 6.703137 6.085400 7.437889 14.684238 6.970063 44 H 3.265676 3.955734 4.074295 10.945449 4.121023 45 H 2.526182 4.182537 2.756094 9.189911 3.750479 46 H 5.640560 6.967672 3.005590 9.657222 6.670423 47 H 6.641359 7.925729 3.474151 10.553566 7.747654 48 H 6.090946 6.952284 4.187149 11.338877 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390299 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897325 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976797 2.526441 1.506924 2.481680 17 C 7.238838 4.809042 4.825406 3.916774 4.665141 18 C 6.685574 4.390992 4.275307 3.672913 4.351017 19 C 10.356974 8.948221 8.923159 8.919989 9.277829 20 C 7.390449 5.362299 5.285300 4.937236 5.489338 21 C 8.367596 6.395674 6.522430 6.143101 6.775314 22 C 9.239828 7.469645 7.586628 7.340319 7.892798 23 C 9.240802 7.658370 7.620760 7.538758 7.942794 24 C 8.365712 6.821809 6.596678 6.599959 6.885982 25 C 7.398096 5.630706 5.345475 5.240337 5.575162 26 C 3.312825 2.515548 1.525465 2.537307 2.998125 27 C 3.737129 3.583753 2.536301 3.621043 3.662776 28 C 4.395165 4.718872 3.806042 4.763716 4.652209 29 C 4.696286 5.076329 4.348339 5.118545 5.092272 30 C 4.360246 4.386168 3.844252 4.417104 4.634692 31 C 3.670221 3.103746 2.557295 3.122662 3.615283 32 H 3.131313 4.463667 5.222012 6.637349 7.638460 33 H 1.080377 2.860911 3.596848 4.875086 5.921849 34 H 4.398282 2.663164 1.930601 2.483084 3.078381 35 H 4.910992 2.738475 2.163866 1.091745 2.153379 36 H 8.161844 5.770181 5.884931 4.952566 5.661674 37 H 8.608481 6.547862 6.811043 6.305421 7.047639 38 H 10.071919 8.327708 8.545708 8.269220 8.869942 39 H 8.615345 7.278305 6.938622 7.076339 7.229061 40 H 6.857432 5.149370 4.634109 4.619148 4.804640 41 H 4.031767 3.830088 2.733258 3.865107 3.816628 42 H 5.526348 6.123267 5.431144 6.168451 6.055144 43 H 5.001491 5.062517 4.689728 5.088633 5.345505 44 H 2.721178 1.089682 2.184855 2.813646 4.225611 45 H 3.297897 1.089290 2.176762 2.737407 4.183102 46 H 6.078126 4.222280 2.783731 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244581 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254484 5.762257 10.289553 6.767928 27 C 4.877448 7.243606 6.562392 10.531968 7.378783 28 C 6.126999 8.530920 7.911050 11.867730 8.756124 29 C 6.576007 8.989275 8.554291 12.911492 9.549887 30 C 5.870043 8.218763 7.962999 12.723875 9.093440 31 C 4.531300 6.861289 6.611915 11.480053 7.764791 32 H 6.783705 7.981268 7.079303 8.876193 7.159746 33 H 5.740076 7.647963 7.230401 11.273063 8.084900 34 H 2.442192 4.191648 3.177045 7.095480 3.782117 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489560 1.079285 2.205083 6.597057 2.932724 37 H 4.820338 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686752 4.590302 2.148011 41 H 4.899968 7.146121 6.291425 9.776883 6.921495 42 H 7.639191 10.054559 9.629839 13.929525 10.619716 43 H 6.510720 8.774872 8.659407 13.612236 9.864806 44 H 3.388144 5.161125 5.010927 9.859649 6.123429 45 H 2.569085 3.955600 3.546956 8.106577 4.479207 46 H 2.769365 4.791846 4.198425 8.597342 5.102299 47 H 2.685189 4.464845 4.392069 9.447398 5.587836 48 H 3.436919 5.698819 5.407268 10.257790 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032419 9.071571 9.026775 7.926112 6.719303 27 C 8.703331 9.610438 9.367393 8.153321 7.070772 28 C 10.083439 10.991890 10.726398 9.491404 8.431873 29 C 10.839683 11.847090 11.707862 10.528271 9.388218 30 C 10.316902 11.423184 11.445983 10.361326 9.133632 31 C 8.963305 10.092330 10.174547 9.141107 7.882798 32 H 7.927703 8.366064 8.089262 7.331389 6.835790 33 H 9.088192 10.046044 10.105959 9.215014 8.166646 34 H 5.106419 5.996913 5.840253 4.727586 3.540150 35 H 6.797107 8.065536 8.393975 7.543046 6.170791 36 H 2.929191 4.246255 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264962 9.057825 8.683165 7.416190 6.434536 42 H 11.916419 12.913098 12.745509 11.545502 10.426887 43 H 11.040937 12.199303 12.305699 11.267743 10.007564 44 H 7.077504 8.229752 8.540660 7.772399 6.543808 45 H 5.410132 6.503495 6.798470 6.086533 4.904977 46 H 6.455416 7.445018 7.325297 6.172183 4.940593 47 H 6.782294 7.941030 8.096737 7.135091 5.821145 48 H 7.837370 8.942399 8.944942 7.837963 6.554844 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615826 6.433756 7.194008 7.204617 33 H 3.163577 3.684483 4.089131 4.080299 3.605667 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762430 4.037162 4.988917 5.045925 4.093916 36 H 7.308994 8.319237 9.601311 10.029619 9.215264 37 H 8.331978 9.143336 10.509173 11.151475 10.504548 38 H 10.046899 10.631501 12.014691 12.839848 12.369461 39 H 8.150170 8.193462 9.479072 10.608539 10.582954 40 H 5.905584 6.140437 7.479519 8.485585 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987087 4.919331 4.974349 4.039222 45 H 3.460954 4.488627 5.708052 6.128961 5.423101 46 H 3.319655 3.649153 4.728178 5.434022 5.217843 47 H 4.008033 4.724401 5.634192 5.957528 5.405626 48 H 2.672063 3.194738 3.927611 4.237053 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019559 4.977578 0.000000 35 H 2.827617 7.126663 4.781727 3.484905 0.000000 36 H 7.860481 8.791846 8.575399 5.232230 5.211303 37 H 9.129087 8.388854 9.262225 5.634256 6.806500 38 H 11.023203 9.118709 10.880970 7.019143 8.931714 39 H 9.438489 7.378033 9.491082 5.013349 8.081844 40 H 7.131136 6.475395 7.588298 2.757608 5.632767 41 H 3.363394 5.280714 4.246665 3.182435 4.521078 42 H 3.383813 7.972746 4.844659 6.933306 6.052140 43 H 2.132467 7.990574 4.104382 6.554245 4.562397 44 H 2.799278 5.158583 2.679477 3.644371 2.562171 45 H 4.098631 4.601351 3.784791 2.558894 3.028503 46 H 4.242478 7.413630 6.256982 2.654904 3.060090 47 H 4.429260 8.595241 6.840410 3.883514 2.514430 48 H 3.070032 7.888275 5.749643 3.755772 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316926 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816244 10.101243 7.353691 5.458236 42 H 11.090897 12.233738 13.911039 11.584786 9.504010 43 H 9.722480 11.144744 13.113695 11.542227 9.239785 44 H 6.056797 7.088086 9.033728 8.287179 6.107803 45 H 4.864080 5.513244 7.319440 6.656409 4.598462 46 H 5.799439 6.885693 8.469047 6.399403 4.061754 47 H 5.351842 6.962861 8.869227 7.554751 5.163880 48 H 6.691991 8.110932 9.929677 8.105624 5.719805 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973428 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490837 6.387818 6.051259 4.763353 4.411029 47 H 4.893581 6.870727 5.983908 4.909985 4.828808 48 H 3.557776 5.132187 4.545763 4.418207 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598070138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000010 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 79. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000616 0.000000195 2 9 0.000000348 0.000001064 0.000000636 3 9 -0.000000319 0.000000443 -0.000000038 4 8 -0.000000128 -0.000000016 -0.000000067 5 7 0.000000646 -0.000000152 0.000000332 6 7 0.000000622 -0.000000448 0.000000329 7 7 0.000000981 -0.000000531 0.000000387 8 7 -0.000000175 0.000000022 -0.000000120 9 7 -0.000000432 -0.000002040 -0.000001032 10 6 0.000000886 -0.000000747 0.000000381 11 6 0.000000834 -0.000000044 0.000000559 12 6 0.000000415 0.000000159 0.000000364 13 6 0.000000056 0.000000342 0.000000144 14 6 -0.000000124 0.000000634 0.000000143 15 6 -0.000000539 0.000000773 -0.000000098 16 6 -0.000000193 0.000000422 0.000000076 17 6 -0.000000092 0.000000189 0.000000006 18 6 -0.000000167 -0.000000081 -0.000000163 19 6 -0.000000572 -0.000001628 -0.000001039 20 6 -0.000000238 -0.000000515 -0.000000362 21 6 -0.000000105 -0.000000725 -0.000000315 22 6 -0.000000109 -0.000001106 -0.000000545 23 6 -0.000000331 -0.000001305 -0.000000693 24 6 -0.000000492 -0.000001123 -0.000000654 25 6 -0.000000390 -0.000000732 -0.000000533 26 6 0.000000020 0.000000541 0.000000212 27 6 -0.000000149 0.000000400 0.000000061 28 6 -0.000000121 0.000000593 0.000000114 29 6 0.000000007 0.000000951 0.000000357 30 6 0.000000170 0.000001112 0.000000515 31 6 0.000000187 0.000000881 0.000000472 32 1 0.000000920 -0.000001052 0.000000242 33 1 0.000000891 0.000000191 0.000000669 34 1 -0.000000138 -0.000000125 -0.000000152 35 1 -0.000000014 0.000000890 0.000000319 36 1 -0.000000073 0.000000186 0.000000023 37 1 0.000000021 -0.000000518 -0.000000173 38 1 -0.000000090 -0.000001202 -0.000000529 39 1 -0.000000630 -0.000001288 -0.000000897 40 1 -0.000000507 -0.000000602 -0.000000564 41 1 -0.000000251 0.000000122 -0.000000128 42 1 -0.000000008 0.000001102 0.000000396 43 1 0.000000287 0.000001383 0.000000700 44 1 0.000000608 0.000000445 0.000000579 45 1 0.000000485 0.000000011 0.000000308 46 1 -0.000000709 0.000000542 -0.000000283 47 1 -0.000000696 0.000000986 -0.000000105 48 1 -0.000000573 0.000000979 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000592 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 0.000000031 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= 1.82D-11 DEPred=-1.50D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00299 0.00307 0.00402 0.00773 Eigenvalues --- 0.00928 0.01020 0.01423 0.01526 0.01646 Eigenvalues --- 0.01818 0.01901 0.02055 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02237 0.02241 0.02261 0.02263 0.02269 Eigenvalues --- 0.02285 0.02297 0.02302 0.02334 0.02465 Eigenvalues --- 0.02514 0.02558 0.02987 0.03249 0.04375 Eigenvalues --- 0.04704 0.04939 0.05172 0.05462 0.05532 Eigenvalues --- 0.05613 0.05992 0.06722 0.06729 0.07146 Eigenvalues --- 0.07353 0.08427 0.08543 0.09542 0.12809 Eigenvalues --- 0.15302 0.15751 0.15836 0.15988 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16027 0.16114 0.16279 0.17288 0.17446 Eigenvalues --- 0.18853 0.19394 0.21048 0.22036 0.22206 Eigenvalues --- 0.22639 0.23023 0.23286 0.23361 0.23705 Eigenvalues --- 0.24194 0.24557 0.24833 0.24920 0.25002 Eigenvalues --- 0.25089 0.25260 0.25695 0.25859 0.26543 Eigenvalues --- 0.27906 0.29217 0.29590 0.30256 0.30942 Eigenvalues --- 0.32190 0.33138 0.34058 0.34557 0.34657 Eigenvalues --- 0.34710 0.34937 0.34953 0.35092 0.35497 Eigenvalues --- 0.35534 0.35571 0.35597 0.35608 0.35732 Eigenvalues --- 0.35833 0.35952 0.36044 0.36291 0.36347 Eigenvalues --- 0.38940 0.40534 0.40785 0.42474 0.42785 Eigenvalues --- 0.43246 0.43629 0.46001 0.46115 0.46855 Eigenvalues --- 0.47033 0.47251 0.47286 0.47610 0.47994 Eigenvalues --- 0.48295 0.48678 0.49894 0.51973 0.52291 Eigenvalues --- 0.52710 0.53428 0.54089 0.55900 0.60104 Eigenvalues --- 0.64592 0.67033 1.31352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.85674159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05499822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 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-3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.614707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977906 7.926382 6.673195 2 9 0 -1.990508 10.818698 2.821766 3 9 0 2.366476 9.377836 -0.055846 4 8 0 1.084608 8.418783 4.468686 5 7 0 1.126033 11.196753 5.089696 6 7 0 2.141839 10.917891 5.937964 7 7 0 2.704331 12.620327 4.567937 8 7 0 -0.492104 7.381588 6.489919 9 7 0 3.768898 4.254836 11.990753 10 6 0 3.060121 11.794802 5.586339 11 6 0 1.482666 12.211015 4.283782 12 6 0 -0.101950 10.427922 5.115417 13 6 0 -0.055176 9.191391 4.179109 14 6 0 -1.350979 8.338848 4.373504 15 6 0 -1.368183 7.117349 3.443811 16 6 0 -1.477984 7.879384 5.803044 17 6 0 -2.193727 7.228936 8.033968 18 6 0 -0.874376 7.013031 7.765458 19 6 0 2.985247 4.722788 11.279115 20 6 0 0.121156 6.430273 8.682386 21 6 0 -0.114484 6.371675 10.060241 22 6 0 0.818119 5.810357 10.914300 23 6 0 2.013897 5.302269 10.397595 24 6 0 2.264569 5.362534 9.024186 25 6 0 1.322739 5.923027 8.178264 26 6 0 0.069144 9.649636 2.729420 27 6 0 1.178320 9.295789 1.965422 28 6 0 1.282396 9.735489 0.657630 29 6 0 0.319148 10.525756 0.057532 30 6 0 -0.792656 10.886042 0.808271 31 6 0 -0.894030 10.445766 2.114497 32 1 0 4.017911 11.846000 6.085009 33 1 0 0.829274 12.615783 3.524536 34 1 0 0.914563 7.975123 5.322577 35 1 0 -2.207744 8.974014 4.140214 36 1 0 -2.743982 7.003201 8.934590 37 1 0 -1.027648 6.782417 10.475248 38 1 0 0.628724 5.771015 11.980539 39 1 0 3.191992 4.968521 8.625200 40 1 0 1.511675 5.964459 7.112856 41 1 0 1.953718 8.678745 2.398032 42 1 0 0.439314 10.848517 -0.969360 43 1 0 -1.581462 11.502791 0.394743 44 1 0 -0.929537 11.081293 4.840440 45 1 0 -0.240744 10.104602 6.146316 46 1 0 -0.485629 6.499249 3.616759 47 1 0 -2.258786 6.512963 3.627389 48 1 0 -1.376641 7.427147 2.397515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916701 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648262 4.234180 4.799413 0.000000 5 N 5.481342 3.872888 5.596763 2.846838 0.000000 6 N 5.975072 5.176565 6.192575 3.085783 1.352474 7 N 7.665054 5.323204 5.657496 4.504035 2.188566 8 N 2.551392 5.245406 7.416436 2.765352 4.374297 9 N 9.342164 12.661965 13.165579 9.006961 10.139010 10 C 7.252841 5.839906 6.177145 4.068084 2.084470 11 C 6.630541 4.017335 5.257413 3.817547 1.343656 12 C 4.117705 2.996697 5.825613 2.421326 1.449036 13 C 4.045128 2.869846 4.882008 1.407085 2.499180 14 C 2.847033 2.994419 5.875211 2.438757 3.849174 15 C 3.697927 3.804498 5.595094 2.959778 5.056835 16 C 1.734686 4.217850 7.166019 2.939106 4.277231 17 C 1.718449 6.332040 9.531962 4.987429 5.952572 18 C 2.540095 6.337897 8.790235 4.084417 5.353959 19 C 8.187594 11.551840 12.269217 7.978392 9.147557 20 C 3.984893 7.619991 9.491380 4.757907 6.052812 21 C 4.699827 8.700057 10.841005 6.074040 7.037512 22 C 6.072424 9.922750 11.639090 6.958508 7.939401 23 C 6.758344 10.191145 11.225372 6.762262 7.981669 24 C 6.291583 9.292223 9.928746 5.611197 7.128435 25 C 4.977369 7.977297 8.990309 4.477328 6.114747 26 C 5.273280 2.370106 3.620679 2.360342 3.013550 27 C 6.427489 3.618570 2.346055 2.654101 3.657524 28 C 7.590130 4.070470 1.346178 4.036953 4.669363 29 C 7.835452 3.614045 2.349921 4.948086 5.140426 30 C 6.923311 2.343832 3.605760 4.796888 4.701969 31 C 5.609953 1.357046 4.059773 3.683188 3.673751 32 H 8.040574 6.914131 6.821229 4.791929 3.126520 33 H 6.811693 3.416807 5.066204 4.309458 2.133411 34 H 4.120420 4.772779 5.744832 0.977179 3.236951 35 H 2.847223 2.277796 6.220409 3.354960 4.117785 36 H 2.453749 7.245160 10.610542 6.050311 6.880850 37 H 4.423547 8.706001 11.364868 6.574048 7.288956 38 H 6.769142 10.780658 12.684774 7.977871 8.784626 39 H 7.115258 9.734615 9.771596 5.798446 7.453781 40 H 4.919225 7.364943 7.985745 3.632868 5.623060 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867069 4.503062 2.590630 5.991024 6.107783 43 H 7.359329 2.554553 4.506071 5.763337 5.428330 44 H 4.184289 2.295574 6.143214 3.359158 2.073844 45 H 3.537555 3.824165 6.767023 2.722680 2.043850 46 H 4.194038 4.642662 5.468893 2.622219 5.180110 47 H 3.433922 4.388661 6.570142 3.939316 5.960975 48 H 4.592899 3.472670 4.882120 3.366131 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443844 6.430832 0.000000 9 N 9.147670 11.234453 7.628360 0.000000 10 C 1.317518 1.358390 5.736830 9.918163 0.000000 11 C 2.200682 1.319373 5.664815 11.310396 2.087643 12 C 2.439518 3.602997 3.364762 10.018019 3.476899 13 C 3.301704 4.418560 2.967513 10.000745 4.296873 14 C 4.615060 5.900374 2.476535 10.045634 5.733445 15 C 5.743272 6.937708 3.180584 10.374671 6.788142 16 C 4.727986 6.441567 1.300600 8.885655 5.997654 17 C 6.066198 8.066687 2.302805 7.749472 7.378410 18 C 5.261675 7.380587 1.381654 6.857168 6.564615 19 C 8.223049 10.367736 6.488265 1.157375 9.078914 20 C 5.635045 7.868815 2.467387 5.383664 6.855742 21 C 6.538520 8.783893 3.729574 4.825820 7.713898 22 C 7.252797 9.497885 4.874484 3.505066 8.320296 23 C 7.172161 9.381663 5.086604 2.591389 8.148359 24 C 6.356242 8.528019 4.254213 3.505784 7.336604 25 C 5.535209 7.732858 2.876032 4.827176 6.649384 26 C 4.024834 4.375998 4.427233 11.338621 4.659363 27 C 4.397803 4.489359 5.188983 11.516490 4.785110 28 C 5.478928 5.063072 6.534929 12.831989 5.629676 29 C 6.168911 5.515441 7.205521 13.914991 6.300089 30 C 5.909825 5.419571 6.682264 13.777829 6.204811 31 C 4.904927 4.867883 5.356776 12.554320 5.432209 32 H 2.098250 2.150949 6.358865 9.621102 1.081043 33 H 3.229598 2.145821 6.159248 12.256576 3.146701 34 H 3.247275 5.034946 1.921895 8.151830 4.388956 35 H 5.092096 6.132457 3.316679 10.937177 6.148051 36 H 6.940880 8.961243 3.345228 7.701380 8.237586 37 H 6.909033 9.105228 4.065546 5.629589 8.107730 38 H 8.080381 10.303780 5.830704 3.487061 9.115014 39 H 6.612039 8.674638 4.894372 3.488426 7.473298 40 H 5.129715 7.224931 2.532081 5.640190 6.222607 41 H 4.192885 4.561577 4.940465 10.718496 4.593392 42 H 7.114389 6.239493 8.278163 14.917349 7.123291 43 H 6.703162 6.085429 7.437888 14.684231 6.970095 44 H 3.265672 3.955740 4.074303 10.945446 4.121023 45 H 2.526174 4.182538 2.756093 9.189909 3.750475 46 H 5.640565 6.967652 3.005597 9.657234 6.670417 47 H 6.641359 7.925721 3.474155 10.553576 7.747650 48 H 6.090958 6.952279 4.187153 11.338886 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390287 1.551731 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897315 3.918865 2.562479 1.535149 0.000000 16 C 5.462292 2.976801 2.526442 1.506924 2.481679 17 C 7.238845 4.809052 4.825408 3.916775 4.665138 18 C 6.685564 4.390995 4.275306 3.672914 4.351019 19 C 10.356929 8.948212 8.923153 8.919989 9.277837 20 C 7.390427 5.362298 5.285297 4.937237 5.489342 21 C 8.367572 6.395669 6.522425 6.143099 6.775319 22 C 9.239795 7.469637 7.586622 7.340318 7.892804 23 C 9.240763 7.658364 7.620755 7.538758 7.942802 24 C 8.365674 6.821806 6.596675 6.599960 6.885989 25 C 7.398065 5.630706 5.345474 5.240339 5.575169 26 C 3.312816 2.515548 1.525465 2.537307 2.998123 27 C 3.737106 3.583753 2.536301 3.621042 3.662773 28 C 4.395147 4.718871 3.806043 4.763716 4.652207 29 C 4.696282 5.076327 4.348339 5.118546 5.092269 30 C 4.360255 4.386166 3.844252 4.417104 4.634689 31 C 3.670229 3.103744 2.557295 3.122662 3.615280 32 H 3.131314 4.463666 5.222015 6.637345 7.638460 33 H 1.080376 2.860912 3.596829 4.875082 5.921833 34 H 4.398252 2.663163 1.930601 2.483086 3.078387 35 H 4.910999 2.738473 2.163866 1.091745 2.153379 36 H 8.161856 5.770192 5.884934 4.952566 5.661670 37 H 8.608461 6.547855 6.811037 6.305419 7.047642 38 H 10.071886 8.327698 8.545700 8.269218 8.869948 39 H 8.615302 7.278303 6.938621 7.076341 7.229070 40 H 6.857403 5.149374 4.634111 4.619152 4.804647 41 H 4.031734 3.830088 2.733258 3.865106 3.816626 42 H 5.526344 6.123265 5.431144 6.168451 6.055141 43 H 5.001508 5.062515 4.689727 5.088634 5.345503 44 H 2.721188 1.089682 2.184856 2.813654 4.225616 45 H 3.297901 1.089290 2.176762 2.737402 4.183100 46 H 6.078106 4.222281 2.783730 2.169243 1.091266 47 H 6.848146 4.710952 3.512017 2.171326 1.091859 48 H 5.883794 4.244582 2.834238 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716559 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542292 4.933598 3.763179 2.452215 2.418908 25 C 4.160896 3.753898 2.487133 3.717497 1.398299 26 C 3.869698 6.254486 5.762256 10.289546 6.767925 27 C 4.877447 7.243606 6.562390 10.531960 7.378779 28 C 6.126999 8.530920 7.911048 11.867722 8.756121 29 C 6.576008 8.989277 8.554290 12.911485 9.549885 30 C 5.870045 8.218766 7.962999 12.723868 9.093439 31 C 4.531302 6.861293 6.611915 11.480047 7.764790 32 H 6.783687 7.981239 7.079264 8.876107 7.159691 33 H 5.740080 7.647983 7.230400 11.273025 8.084887 34 H 2.442191 4.191646 3.177042 7.095474 3.782112 35 H 2.120322 4.266944 4.331942 9.798162 5.703133 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858927 5.066279 4.644224 2.672822 3.401479 39 H 6.184365 5.870690 4.631903 2.673273 3.401474 40 H 3.784258 4.022108 2.686752 4.590301 2.148011 41 H 4.899966 7.146119 6.291422 9.776875 6.921490 42 H 7.639191 10.054561 9.629839 13.929518 10.619714 43 H 6.510722 8.774876 8.659409 13.612230 9.864805 44 H 3.388159 5.161148 5.010941 9.859648 6.123438 45 H 2.569084 3.955607 3.546960 8.106575 4.479209 46 H 2.769365 4.791845 4.198429 8.597353 5.102306 47 H 2.685187 4.464839 4.392070 9.447408 5.587841 48 H 3.436919 5.698817 5.407270 10.257798 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071565 9.026770 7.926109 6.719301 27 C 8.703325 9.610431 9.367386 8.153316 7.070769 28 C 10.083433 10.991884 10.726391 9.491399 8.431870 29 C 10.839678 11.847083 11.707856 10.528267 9.388216 30 C 10.316898 11.423178 11.445978 10.361323 9.133631 31 C 8.963301 10.092324 10.174542 9.141104 7.882798 32 H 7.927635 8.365985 8.089184 7.331323 6.835736 33 H 9.088180 10.046023 10.105928 9.214979 8.166620 34 H 5.106412 5.996906 5.840247 4.727583 3.540148 35 H 6.797104 8.065533 8.393973 7.543047 6.170792 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057817 8.683157 7.416185 6.434531 42 H 11.916414 12.913091 12.745503 11.545498 10.426884 43 H 11.040934 12.199298 12.305695 11.267741 10.007564 44 H 7.077509 8.229754 8.540661 7.772403 6.543816 45 H 5.410129 6.503492 6.798469 6.086537 4.904983 46 H 6.455423 7.445028 7.325307 6.172194 4.940602 47 H 6.782299 7.941038 8.096746 7.135100 5.821152 48 H 7.837374 8.942405 8.944950 7.837971 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628210 5.615857 6.433797 7.194051 7.204654 33 H 3.163548 3.684431 4.089079 4.080265 3.605656 34 H 3.200499 3.617211 4.999593 5.880557 5.636223 35 H 2.762431 4.037163 4.988919 5.045927 4.093919 36 H 7.308996 8.319237 9.601312 10.029622 9.215269 37 H 8.331972 9.143329 10.509166 11.151469 10.504542 38 H 10.046891 10.631493 12.014683 12.839840 12.369454 39 H 8.150168 8.193458 9.479068 10.608536 10.582951 40 H 5.905585 6.140437 7.479518 8.485585 8.323444 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987081 4.919322 4.974339 4.039213 45 H 3.460954 4.488629 5.708054 6.128959 5.423097 46 H 3.319650 3.649147 4.728171 5.434015 5.217837 47 H 4.008032 4.724399 5.634191 5.957527 5.405625 48 H 2.672061 3.194738 3.927610 4.237051 3.851064 31 32 33 34 35 31 C 0.000000 32 H 6.469373 0.000000 33 H 3.109173 4.161250 0.000000 34 H 4.434734 5.019538 4.977545 0.000000 35 H 2.827619 7.126662 4.781738 3.484906 0.000000 36 H 7.860486 8.791815 8.575425 5.232229 5.211304 37 H 9.129082 8.388787 9.262220 5.634248 6.806496 38 H 11.023196 9.118624 10.880949 7.019134 8.931710 39 H 9.438487 7.377970 9.491040 5.013348 8.081845 40 H 7.131138 6.475355 7.588270 2.757610 5.632770 41 H 3.363394 5.280738 4.246606 3.182435 4.521078 42 H 3.383813 7.972794 4.844625 6.933306 6.052142 43 H 2.132467 7.990612 4.104387 6.554245 4.562400 44 H 2.799271 5.158583 2.679492 3.644373 2.562177 45 H 4.098627 4.601345 3.784799 2.558898 3.028491 46 H 4.242473 7.413627 6.256953 2.654912 3.060089 47 H 4.429259 8.595237 6.840402 3.883519 2.514431 48 H 3.070028 7.888286 5.749624 3.755779 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222069 8.816237 10.101235 7.353687 5.458234 42 H 11.090900 12.233732 13.911031 11.584782 9.504010 43 H 9.722486 11.144740 13.113689 11.542225 9.239787 44 H 6.056823 7.088090 9.033728 8.287182 6.107814 45 H 4.864088 5.513237 7.319433 6.656416 4.598473 46 H 5.799436 6.885699 8.469057 6.399414 4.061763 47 H 5.351835 6.962865 8.869234 7.554760 5.163886 48 H 6.691987 8.110933 9.929683 8.105634 5.719813 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477807 5.973417 4.512968 0.000000 45 H 4.571473 7.186705 6.069023 1.770219 0.000000 46 H 3.490832 6.387812 6.051253 4.763357 4.411031 47 H 4.893579 6.870726 5.983907 4.909993 4.828804 48 H 3.557778 5.132185 4.545759 4.418208 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299613 0.0724511 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4604394856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000018 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000026 0.000000716 0.000000259 2 9 0.000000340 0.000001046 0.000000596 3 9 -0.000000267 0.000000442 -0.000000057 4 8 -0.000000149 0.000000001 -0.000000124 5 7 0.000000614 -0.000000011 0.000000314 6 7 0.000000926 -0.000000823 0.000000218 7 7 0.000000715 -0.000000228 0.000000689 8 7 -0.000000216 -0.000000102 -0.000000106 9 7 -0.000000598 -0.000002018 -0.000001165 10 6 0.000000796 -0.000000835 0.000000169 11 6 0.000001035 0.000000016 0.000000521 12 6 0.000000330 0.000000000 0.000000374 13 6 0.000000130 0.000000381 0.000000130 14 6 -0.000000207 0.000000476 0.000000135 15 6 -0.000000473 0.000000847 -0.000000073 16 6 -0.000000160 0.000000480 -0.000000015 17 6 -0.000000062 0.000000289 -0.000000001 18 6 -0.000000162 -0.000000128 -0.000000092 19 6 -0.000000094 -0.000001853 -0.000000622 20 6 -0.000000207 -0.000000492 -0.000000332 21 6 -0.000000123 -0.000000658 -0.000000464 22 6 -0.000000297 -0.000001048 -0.000000478 23 6 -0.000000496 -0.000001256 -0.000000785 24 6 -0.000000444 -0.000001115 -0.000000891 25 6 -0.000000497 -0.000000667 -0.000000533 26 6 -0.000000005 0.000000566 0.000000274 27 6 -0.000000068 0.000000412 -0.000000020 28 6 -0.000000185 0.000000595 0.000000205 29 6 -0.000000016 0.000000952 0.000000347 30 6 0.000000202 0.000001097 0.000000459 31 6 0.000000162 0.000000929 0.000000513 32 1 0.000000903 -0.000001069 0.000000204 33 1 0.000000825 0.000000213 0.000000743 34 1 -0.000000182 -0.000000161 -0.000000149 35 1 -0.000000016 0.000000888 0.000000305 36 1 -0.000000057 0.000000212 0.000000019 37 1 0.000000034 -0.000000544 -0.000000175 38 1 -0.000000081 -0.000001244 -0.000000493 39 1 -0.000000606 -0.000001311 -0.000000876 40 1 -0.000000505 -0.000000583 -0.000000550 41 1 -0.000000238 0.000000118 -0.000000130 42 1 -0.000000016 0.000001096 0.000000403 43 1 0.000000288 0.000001369 0.000000699 44 1 0.000000600 0.000000433 0.000000557 45 1 0.000000494 0.000000082 0.000000397 46 1 -0.000000710 0.000000527 -0.000000279 47 1 -0.000000711 0.000000983 -0.000000104 48 1 -0.000000574 0.000000983 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000599 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 0.000000102 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= 3.00D-11 DEPred=-9.61D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00300 0.00346 0.00402 0.00780 Eigenvalues --- 0.00919 0.01020 0.01431 0.01535 0.01645 Eigenvalues --- 0.01819 0.01902 0.02058 0.02121 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02230 Eigenvalues --- 0.02238 0.02243 0.02261 0.02264 0.02270 Eigenvalues --- 0.02285 0.02297 0.02303 0.02334 0.02463 Eigenvalues --- 0.02519 0.02560 0.02994 0.03253 0.04389 Eigenvalues --- 0.04728 0.04948 0.05204 0.05429 0.05528 Eigenvalues --- 0.05608 0.06010 0.06740 0.06753 0.07132 Eigenvalues --- 0.07425 0.08456 0.08548 0.09543 0.12735 Eigenvalues --- 0.15304 0.15733 0.15824 0.15987 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16025 0.16104 0.16274 0.17301 0.17404 Eigenvalues --- 0.18844 0.19431 0.21095 0.22037 0.22223 Eigenvalues --- 0.22669 0.23021 0.23288 0.23408 0.23726 Eigenvalues --- 0.24193 0.24551 0.24823 0.24942 0.25000 Eigenvalues --- 0.25082 0.25299 0.25741 0.25864 0.26635 Eigenvalues --- 0.27835 0.29216 0.29582 0.30250 0.30814 Eigenvalues --- 0.32297 0.33141 0.34111 0.34552 0.34658 Eigenvalues --- 0.34711 0.34902 0.34959 0.35098 0.35493 Eigenvalues --- 0.35534 0.35570 0.35596 0.35605 0.35731 Eigenvalues --- 0.35835 0.35950 0.36044 0.36302 0.36359 Eigenvalues --- 0.38984 0.40536 0.40801 0.42445 0.42782 Eigenvalues --- 0.43228 0.43603 0.45962 0.46117 0.46861 Eigenvalues --- 0.47005 0.47238 0.47285 0.47614 0.47878 Eigenvalues --- 0.48315 0.48676 0.49793 0.51959 0.52285 Eigenvalues --- 0.52709 0.53323 0.54066 0.55908 0.60060 Eigenvalues --- 0.64541 0.67078 1.31345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.05502097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25315 0.74685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 0.00000 1.96768 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 -0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14149 D117 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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 0.000017 0.000004 NO Predicted change in Energy=-4.549266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977898 7.926404 6.673203 2 9 0 -1.990505 10.818693 2.821766 3 9 0 2.366483 9.377836 -0.055844 4 8 0 1.084613 8.418781 4.468688 5 7 0 1.126030 11.196761 5.089687 6 7 0 2.141853 10.917898 5.937935 7 7 0 2.704302 12.620362 4.567925 8 7 0 -0.492102 7.381583 6.489920 9 7 0 3.768883 4.254806 11.990753 10 6 0 3.060119 11.794824 5.586308 11 6 0 1.482637 12.211041 4.283783 12 6 0 -0.101947 10.427919 5.115419 13 6 0 -0.055171 9.191389 4.179111 14 6 0 -1.350973 8.338845 4.373505 15 6 0 -1.368174 7.117343 3.443816 16 6 0 -1.477980 7.879387 5.803046 17 6 0 -2.193722 7.228956 8.033976 18 6 0 -0.874375 7.013036 7.765463 19 6 0 2.985236 4.722764 11.279115 20 6 0 0.121155 6.430271 8.682390 21 6 0 -0.114485 6.371673 10.060245 22 6 0 0.818115 5.810347 10.914302 23 6 0 2.013889 5.302252 10.397596 24 6 0 2.264562 5.362518 9.024187 25 6 0 1.322734 5.923018 8.178266 26 6 0 0.069149 9.649634 2.729422 27 6 0 1.178326 9.295788 1.965424 28 6 0 1.282401 9.735488 0.657631 29 6 0 0.319152 10.525753 0.057532 30 6 0 -0.792653 10.886038 0.808271 31 6 0 -0.894025 10.445762 2.114498 32 1 0 4.017917 11.846026 6.084962 33 1 0 0.829228 12.615813 3.524554 34 1 0 0.914567 7.975118 5.322577 35 1 0 -2.207739 8.974009 4.140211 36 1 0 -2.743977 7.003232 8.934601 37 1 0 -1.027647 6.782420 10.475253 38 1 0 0.628720 5.771005 11.980541 39 1 0 3.191981 4.968499 8.625201 40 1 0 1.511670 5.964450 7.112859 41 1 0 1.953725 8.678746 2.398034 42 1 0 0.439318 10.848514 -0.969359 43 1 0 -1.581459 11.502785 0.394743 44 1 0 -0.929540 11.081284 4.840447 45 1 0 -0.240731 10.104598 6.146319 46 1 0 -0.485620 6.499244 3.616769 47 1 0 -2.258777 6.512958 3.627392 48 1 0 -1.376628 7.427138 2.397520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916691 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648260 4.234180 4.799413 0.000000 5 N 5.481330 3.872879 5.596758 2.846846 0.000000 6 N 5.975073 5.176556 6.192546 3.085779 1.352474 7 N 7.665040 5.323184 5.657502 4.504057 2.188566 8 N 2.551392 5.245407 7.416439 2.765356 4.374310 9 N 9.342164 12.661970 13.165586 9.006967 10.139040 10 C 7.252838 5.839891 6.177122 4.068091 2.084469 11 C 6.630521 4.017318 5.257432 3.817571 1.343656 12 C 4.117689 2.996698 5.825613 2.421327 1.449036 13 C 4.045122 2.869847 4.882008 1.407085 2.499180 14 C 2.847034 2.994419 5.875212 2.438756 3.849175 15 C 3.697936 3.804502 5.595096 2.959775 5.056836 16 C 1.734686 4.217847 7.166020 2.939106 4.277233 17 C 1.718449 6.332033 9.531963 4.987428 5.952568 18 C 2.540095 6.337895 8.790237 4.084419 5.353966 19 C 8.187594 11.551844 12.269223 7.978398 9.147585 20 C 3.984893 7.619991 9.491384 4.757910 6.052827 21 C 4.699827 8.700058 10.841008 6.074043 7.037528 22 C 6.072424 9.922752 11.639095 6.958512 7.939421 23 C 6.758344 10.191148 11.225378 6.762268 7.981693 24 C 6.291583 9.292226 9.928752 5.611203 7.128460 25 C 4.977369 7.977298 8.990314 4.477333 6.114768 26 C 5.273275 2.370106 3.620679 2.360342 3.013545 27 C 6.427487 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669357 29 C 7.835448 3.614045 2.349921 4.948086 5.140417 30 C 6.923305 2.343832 3.605760 4.796888 4.701959 31 C 5.609945 1.357046 4.059773 3.683188 3.673741 32 H 8.040577 6.914115 6.821194 4.791933 3.126520 33 H 6.811663 3.416788 5.066251 4.309488 2.133410 34 H 4.120418 4.772779 5.744831 0.977179 3.236964 35 H 2.847221 2.277795 6.220406 3.354960 4.117784 36 H 2.453749 7.245151 10.610543 6.050311 6.880843 37 H 4.423546 8.706001 11.364871 6.574051 7.288968 38 H 6.769141 10.780661 12.684779 7.977875 8.784646 39 H 7.115259 9.734618 9.771603 5.798452 7.453808 40 H 4.919226 7.364943 7.985750 3.632872 5.623080 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867065 4.503062 2.590631 5.991024 6.107774 43 H 7.359321 2.554553 4.506071 5.763337 5.428319 44 H 4.184260 2.295576 6.143221 3.359158 2.073843 45 H 3.537544 3.824172 6.767020 2.722676 2.043850 46 H 4.194046 4.642667 5.468900 2.622217 5.180113 47 H 3.433938 4.388663 6.570143 3.939314 5.960976 48 H 4.592907 3.472676 4.882120 3.366125 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443865 6.430854 0.000000 9 N 9.147712 11.234511 7.628361 0.000000 10 C 1.317518 1.358390 5.736854 9.918223 0.000000 11 C 2.200682 1.319373 5.664830 11.310436 2.087643 12 C 2.439518 3.602997 3.364765 10.018027 3.476899 13 C 3.301698 4.418566 2.967516 10.000750 4.296872 14 C 4.615062 5.900377 2.476534 10.045634 5.733448 15 C 5.743268 6.937715 3.180578 10.374662 6.788142 16 C 4.727995 6.441573 1.300600 8.885655 5.997664 17 C 6.066209 8.066685 2.302805 7.749472 7.378419 18 C 5.261695 7.380602 1.381654 6.857168 6.564637 19 C 8.223089 10.367789 6.488265 1.157375 9.078970 20 C 5.635073 7.868844 2.467387 5.383664 6.855776 21 C 6.538552 8.783921 3.729575 4.825820 7.713935 22 C 7.252833 9.497922 4.874485 3.505066 8.320341 23 C 7.172199 9.381710 5.086604 2.591389 8.148410 24 C 6.356277 8.528068 4.254213 3.505784 7.336654 25 C 5.535239 7.732899 2.876031 4.827176 6.649426 26 C 4.024817 4.375997 4.427235 11.338627 4.659350 27 C 4.397780 4.489366 5.188986 11.516497 4.785094 28 C 5.478901 5.063072 6.534931 12.831996 5.629654 29 C 6.168886 5.515430 7.205522 13.914998 6.300064 30 C 5.909804 5.419554 6.682266 13.777835 6.204787 31 C 4.904910 4.867869 5.356777 12.554325 5.432191 32 H 2.098250 2.150949 6.358892 9.621175 1.081043 33 H 3.229598 2.145821 6.159259 12.256612 3.146701 34 H 3.247283 5.034972 1.921899 8.151835 4.388975 35 H 5.092098 6.132453 3.316679 10.937179 6.148050 36 H 6.940890 8.961236 3.345228 7.701380 8.237594 37 H 6.909064 9.105248 4.065548 5.629589 8.107762 38 H 8.080419 10.303815 5.830705 3.487061 9.115060 39 H 6.612074 8.674695 4.894371 3.488426 7.473351 40 H 5.129740 7.224973 2.532079 5.640190 6.222646 41 H 4.192862 4.561593 4.940469 10.718503 4.593381 42 H 7.114363 6.239481 8.278165 14.917356 7.123263 43 H 6.703143 6.085406 7.437889 14.684237 6.970070 44 H 3.265675 3.955735 4.074298 10.945449 4.121023 45 H 2.526180 4.182537 2.756096 9.189912 3.750478 46 H 5.640561 6.967668 3.005589 9.657220 6.670421 47 H 6.641359 7.925727 3.474150 10.553565 7.747652 48 H 6.090949 6.952282 4.187147 11.338875 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390296 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897323 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976797 2.526441 1.506924 2.481680 17 C 7.238834 4.809040 4.825404 3.916774 4.665142 18 C 6.685570 4.390992 4.275306 3.672913 4.351017 19 C 10.356966 8.948220 8.923158 8.919988 9.277828 20 C 7.390444 5.362299 5.285299 4.937236 5.489337 21 C 8.367587 6.395670 6.522427 6.143100 6.775314 22 C 9.239818 7.469641 7.586625 7.340318 7.892798 23 C 9.240795 7.658370 7.620759 7.538758 7.942793 24 C 8.365709 6.821812 6.596679 6.599959 6.885980 25 C 7.398094 5.630709 5.345477 5.240337 5.575161 26 C 3.312822 2.515548 1.525465 2.537307 2.998125 27 C 3.737123 3.583753 2.536301 3.621043 3.662776 28 C 4.395160 4.718871 3.806042 4.763716 4.652210 29 C 4.696285 5.076328 4.348339 5.118546 5.092273 30 C 4.360248 4.386167 3.844252 4.417104 4.634693 31 C 3.670223 3.103745 2.557295 3.122662 3.615284 32 H 3.131313 4.463666 5.222012 6.637348 7.638459 33 H 1.080377 2.860912 3.596844 4.875085 5.921846 34 H 4.398276 2.663165 1.930602 2.483084 3.078380 35 H 4.910994 2.738475 2.163866 1.091745 2.153379 36 H 8.161840 5.770178 5.884929 4.952566 5.661676 37 H 8.608469 6.547855 6.811039 6.305420 7.047640 38 H 10.071907 8.327702 8.545704 8.269219 8.869943 39 H 8.615345 7.278310 6.938625 7.076339 7.229059 40 H 6.857435 5.149377 4.634114 4.619149 4.804637 41 H 4.031759 3.830088 2.733258 3.865106 3.816627 42 H 5.526346 6.123266 5.431144 6.168451 6.055145 43 H 5.001494 5.062516 4.689727 5.088634 5.345506 44 H 2.721181 1.089682 2.184855 2.813648 4.225613 45 H 3.297898 1.089290 2.176762 2.737406 4.183102 46 H 6.078122 4.222280 2.783731 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883801 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254483 5.762256 10.289551 6.767927 27 C 4.877448 7.243605 6.562392 10.531966 7.378782 28 C 6.126999 8.530920 7.911049 11.867728 8.756124 29 C 6.576007 8.989274 8.554290 12.911491 9.549887 30 C 5.870043 8.218762 7.962998 12.723873 9.093440 31 C 4.531300 6.861288 6.611914 11.480052 7.764790 32 H 6.783700 7.981256 7.079293 8.876177 7.159734 33 H 5.740076 7.647963 7.230400 11.273057 8.084897 34 H 2.442191 4.191647 3.177044 7.095479 3.782116 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858928 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673273 3.401474 40 H 3.784257 4.022109 2.686752 4.590302 2.148011 41 H 4.899968 7.146121 6.291425 9.776881 6.921494 42 H 7.639190 10.054558 9.629839 13.929524 10.619716 43 H 6.510720 8.774871 8.659407 13.612235 9.864805 44 H 3.388146 5.161125 5.010928 9.859650 6.123431 45 H 2.569083 3.955596 3.546955 8.106578 4.479207 46 H 2.769365 4.791848 4.198425 8.597341 5.102298 47 H 2.685189 4.464847 4.392069 9.447397 5.587836 48 H 3.436919 5.698820 5.407268 10.257789 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032417 9.071568 9.026774 7.926113 6.719304 27 C 8.703329 9.610436 9.367392 8.153322 7.070774 28 C 10.083436 10.991888 10.726396 9.491405 8.431874 29 C 10.839680 11.847087 11.707861 10.528272 9.388219 30 C 10.316899 11.423181 11.445982 10.361327 9.133633 31 C 8.963302 10.092327 10.174546 9.141108 7.882800 32 H 7.927683 8.366043 8.089247 7.331383 6.835785 33 H 9.088186 10.046037 10.105954 9.215011 8.166645 34 H 5.106416 5.996910 5.840252 4.727587 3.540152 35 H 6.797106 8.065535 8.393974 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264959 9.057822 8.683163 7.416191 6.434537 42 H 11.916416 12.913095 12.745508 11.545503 10.426888 43 H 11.040935 12.199301 12.305698 11.267744 10.007566 44 H 7.077502 8.229750 8.540661 7.772403 6.543813 45 H 5.410128 6.503493 6.798470 6.086538 4.904982 46 H 6.455416 7.445018 7.325296 6.172181 4.940591 47 H 6.782296 7.941031 8.096736 7.135089 5.821142 48 H 7.837370 8.942399 8.944941 7.837961 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615833 6.433765 7.194018 7.204625 33 H 3.163570 3.684470 4.089118 4.080291 3.605664 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762430 4.037162 4.988917 5.045925 4.093916 36 H 7.308992 8.319236 9.601310 10.029619 9.215263 37 H 8.331973 9.143332 10.509169 11.151471 10.504543 38 H 10.046895 10.631497 12.014687 12.839844 12.369457 39 H 8.150173 8.193465 9.479074 10.608541 10.582956 40 H 5.905588 6.140441 7.479523 8.485589 8.323446 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987086 4.919329 4.974347 4.039220 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319656 3.649153 4.728178 5.434022 5.217844 47 H 4.008033 4.724401 5.634192 5.957528 5.405626 48 H 2.672063 3.194738 3.927611 4.237054 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434734 5.019555 4.977571 0.000000 35 H 2.827617 7.126663 4.781730 3.484905 0.000000 36 H 7.860480 8.791831 8.575398 5.232229 5.211303 37 H 9.129083 8.388830 9.262217 5.634252 6.806499 38 H 11.023199 9.118683 10.880961 7.019139 8.931713 39 H 9.438491 7.378032 9.491080 5.013352 8.081845 40 H 7.131139 6.475398 7.588300 2.757613 5.632769 41 H 3.363394 5.280719 4.246651 3.182435 4.521077 42 H 3.383813 7.972757 4.844651 6.933306 6.052140 43 H 2.132467 7.990583 4.104383 6.554245 4.562397 44 H 2.799277 5.158583 2.679481 3.644372 2.562173 45 H 4.098630 4.601349 3.784793 2.558896 3.028501 46 H 4.242478 7.413629 6.256976 2.654903 3.060090 47 H 4.429261 8.595240 6.840409 3.883513 2.514430 48 H 3.070033 7.888277 5.749640 3.755771 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816240 10.101239 7.353694 5.458240 42 H 11.090896 12.233734 13.911035 11.584788 9.504014 43 H 9.722479 11.144740 13.113692 11.542229 9.239788 44 H 6.056796 7.088081 9.033724 8.287185 6.107811 45 H 4.864075 5.513237 7.319435 6.656417 4.598471 46 H 5.799441 6.885694 8.469048 6.399400 4.061750 47 H 5.351845 6.962864 8.869229 7.554747 5.163875 48 H 6.691993 8.110932 9.929678 8.105622 5.719803 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973425 4.512975 0.000000 45 H 4.571469 7.186707 6.069028 1.770219 0.000000 46 H 3.490837 6.387819 6.051260 4.763355 4.411029 47 H 4.893580 6.870727 5.983908 4.909987 4.828807 48 H 3.557776 5.132187 4.545764 4.418208 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600412899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000015 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2323 2120. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000642 0.000000214 2 9 0.000000337 0.000001061 0.000000619 3 9 -0.000000290 0.000000443 -0.000000047 4 8 -0.000000125 -0.000000016 -0.000000093 5 7 0.000000642 -0.000000235 0.000000525 6 7 0.000000548 -0.000000481 0.000000150 7 7 0.000001142 -0.000000412 0.000000545 8 7 -0.000000207 0.000000037 -0.000000116 9 7 -0.000000492 -0.000002023 -0.000001084 10 6 0.000000846 -0.000000694 0.000000295 11 6 0.000000777 -0.000000223 0.000000531 12 6 0.000000518 0.000000250 0.000000387 13 6 0.000000037 0.000000334 0.000000144 14 6 -0.000000150 0.000000626 0.000000106 15 6 -0.000000558 0.000000791 -0.000000091 16 6 -0.000000100 0.000000387 0.000000075 17 6 -0.000000073 0.000000202 0.000000030 18 6 -0.000000169 -0.000000089 -0.000000167 19 6 -0.000000381 -0.000001729 -0.000000872 20 6 -0.000000233 -0.000000509 -0.000000371 21 6 -0.000000118 -0.000000681 -0.000000337 22 6 -0.000000211 -0.000001066 -0.000000504 23 6 -0.000000371 -0.000001296 -0.000000740 24 6 -0.000000473 -0.000001122 -0.000000763 25 6 -0.000000439 -0.000000720 -0.000000547 26 6 0.000000042 0.000000543 0.000000208 27 6 -0.000000158 0.000000401 0.000000077 28 6 -0.000000145 0.000000595 0.000000119 29 6 0.000000007 0.000000950 0.000000351 30 6 0.000000153 0.000001106 0.000000531 31 6 0.000000200 0.000000886 0.000000457 32 1 0.000000905 -0.000001051 0.000000235 33 1 0.000000846 0.000000234 0.000000615 34 1 -0.000000159 -0.000000129 -0.000000148 35 1 -0.000000004 0.000000885 0.000000317 36 1 -0.000000074 0.000000184 0.000000024 37 1 0.000000027 -0.000000530 -0.000000175 38 1 -0.000000089 -0.000001217 -0.000000507 39 1 -0.000000616 -0.000001295 -0.000000892 40 1 -0.000000503 -0.000000598 -0.000000557 41 1 -0.000000247 0.000000120 -0.000000127 42 1 -0.000000007 0.000001101 0.000000393 43 1 0.000000288 0.000001381 0.000000701 44 1 0.000000607 0.000000426 0.000000576 45 1 0.000000471 0.000000027 0.000000313 46 1 -0.000000691 0.000000535 -0.000000273 47 1 -0.000000690 0.000000993 -0.000000104 48 1 -0.000000571 0.000000980 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000022 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= -6.18D-11 DEPred=-4.55D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00290 0.00307 0.00402 0.00778 Eigenvalues --- 0.00926 0.01018 0.01422 0.01525 0.01644 Eigenvalues --- 0.01818 0.01901 0.02052 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02241 0.02261 0.02263 0.02269 Eigenvalues --- 0.02285 0.02297 0.02302 0.02334 0.02466 Eigenvalues --- 0.02515 0.02556 0.02987 0.03248 0.04369 Eigenvalues --- 0.04700 0.04941 0.05177 0.05449 0.05535 Eigenvalues --- 0.05611 0.05993 0.06688 0.06729 0.07156 Eigenvalues --- 0.07329 0.08456 0.08542 0.09538 0.12805 Eigenvalues --- 0.15276 0.15731 0.15827 0.15989 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16027 0.16110 0.16269 0.17292 0.17456 Eigenvalues --- 0.18850 0.19371 0.21074 0.22037 0.22200 Eigenvalues --- 0.22638 0.23030 0.23295 0.23376 0.23720 Eigenvalues --- 0.24193 0.24555 0.24829 0.24931 0.25003 Eigenvalues --- 0.25106 0.25242 0.25706 0.25858 0.26713 Eigenvalues --- 0.27844 0.29202 0.29593 0.30238 0.30861 Eigenvalues --- 0.32226 0.33141 0.34065 0.34552 0.34655 Eigenvalues --- 0.34711 0.34902 0.34947 0.35092 0.35494 Eigenvalues --- 0.35533 0.35570 0.35596 0.35606 0.35732 Eigenvalues --- 0.35835 0.35956 0.36039 0.36295 0.36341 Eigenvalues --- 0.38888 0.40497 0.40863 0.42464 0.42778 Eigenvalues --- 0.43246 0.43637 0.45941 0.46117 0.46864 Eigenvalues --- 0.47008 0.47239 0.47280 0.47595 0.47942 Eigenvalues --- 0.48291 0.48674 0.49823 0.51941 0.52247 Eigenvalues --- 0.52720 0.53410 0.54100 0.55898 0.60045 Eigenvalues --- 0.64500 0.67034 1.31375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.31816251D-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: 0.89992 0.10008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 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2.61189 -0.00000 -0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 -0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 -0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -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=-2.061105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977894 7.926415 6.673207 2 9 0 -1.990508 10.818688 2.821761 3 9 0 2.366488 9.377839 -0.055840 4 8 0 1.084615 8.418787 4.468691 5 7 0 1.126024 11.196767 5.089687 6 7 0 2.141843 10.917909 5.937942 7 7 0 2.704299 12.620365 4.567926 8 7 0 -0.492101 7.381583 6.489921 9 7 0 3.768881 4.254789 11.990746 10 6 0 3.060110 11.794834 5.586316 11 6 0 1.482636 12.211041 4.283779 12 6 0 -0.101952 10.427923 5.115417 13 6 0 -0.055171 9.191392 4.179111 14 6 0 -1.350972 8.338844 4.373506 15 6 0 -1.368168 7.117341 3.443819 16 6 0 -1.477979 7.879389 5.803048 17 6 0 -2.193718 7.228967 8.033980 18 6 0 -0.874372 7.013040 7.765464 19 6 0 2.985234 4.722751 11.279110 20 6 0 0.121156 6.430271 8.682390 21 6 0 -0.114479 6.371680 10.060246 22 6 0 0.818120 5.810350 10.914302 23 6 0 2.013888 5.302244 10.397593 24 6 0 2.264556 5.362503 9.024182 25 6 0 1.322730 5.923007 8.178263 26 6 0 0.069149 9.649634 2.729421 27 6 0 1.178328 9.295791 1.965426 28 6 0 1.282404 9.735489 0.657632 29 6 0 0.319154 10.525749 0.057531 30 6 0 -0.792654 10.886032 0.808268 31 6 0 -0.894027 10.445759 2.114494 32 1 0 4.017905 11.846039 6.084975 33 1 0 0.829231 12.615808 3.524544 34 1 0 0.914568 7.975123 5.322579 35 1 0 -2.207739 8.974006 4.140209 36 1 0 -2.743972 7.003246 8.934606 37 1 0 -1.027636 6.782435 10.475256 38 1 0 0.628729 5.771013 11.980542 39 1 0 3.191971 4.968476 8.625194 40 1 0 1.511662 5.964434 7.112855 41 1 0 1.953728 8.678751 2.398038 42 1 0 0.439320 10.848509 -0.969361 43 1 0 -1.581461 11.502776 0.394737 44 1 0 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6.332031 9.531963 4.987427 5.952561 18 C 2.540095 6.337895 8.790236 4.084418 5.353965 19 C 8.187594 11.551849 12.269221 7.978398 9.147595 20 C 3.984893 7.619993 9.491382 4.757910 6.052830 21 C 4.699827 8.700059 10.841005 6.074040 7.037525 22 C 6.072424 9.922754 11.639091 6.958510 7.939422 23 C 6.758344 10.191152 11.225376 6.762268 7.981702 24 C 6.291582 9.292231 9.928752 5.611206 7.128473 25 C 4.977369 7.977302 8.990314 4.477336 6.114780 26 C 5.273273 2.370106 3.620679 2.360342 3.013546 27 C 6.427486 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669358 29 C 7.835447 3.614045 2.349921 4.948086 5.140419 30 C 6.923303 2.343832 3.605760 4.796888 4.701961 31 C 5.609943 1.357046 4.059773 3.683188 3.673744 32 H 8.040564 6.914120 6.821203 4.791933 3.126520 33 H 6.811659 3.416793 5.066237 4.309480 2.133411 34 H 4.120416 4.772779 5.744831 0.977179 3.236964 35 H 2.847220 2.277794 6.220407 3.354960 4.117785 36 H 2.453749 7.245149 10.610543 6.050308 6.880835 37 H 4.423547 8.706000 11.364866 6.574045 7.288959 38 H 6.769142 10.780662 12.684774 7.977872 8.784644 39 H 7.115258 9.734624 9.771605 5.798458 7.453828 40 H 4.919224 7.364948 7.985753 3.632881 5.623098 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867065 4.503062 2.590630 5.991024 6.107775 43 H 7.359319 2.554553 4.506071 5.763337 5.428322 44 H 4.184253 2.295577 6.143220 3.359158 2.073843 45 H 3.537534 3.824171 6.767020 2.722676 2.043850 46 H 4.194052 4.642666 5.468901 2.622217 5.180112 47 H 3.433946 4.388662 6.570144 3.939314 5.960976 48 H 4.592912 3.472676 4.882121 3.366125 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443866 6.430854 0.000000 9 N 9.147724 11.234521 7.628361 0.000000 10 C 1.317518 1.358390 5.736854 9.918234 0.000000 11 C 2.200681 1.319373 5.664831 11.310446 2.087643 12 C 2.439518 3.602997 3.364769 10.018038 3.476899 13 C 3.301700 4.418565 2.967517 10.000753 4.296873 14 C 4.615062 5.900377 2.476534 10.045633 5.733447 15 C 5.743269 6.937714 3.180574 10.374653 6.788142 16 C 4.727992 6.441571 1.300600 8.885655 5.997661 17 C 6.066198 8.066678 2.302805 7.749472 7.378409 18 C 5.261691 7.380599 1.381654 6.857168 6.564632 19 C 8.223099 10.367798 6.488265 1.157375 9.078980 20 C 5.635074 7.868844 2.467387 5.383664 6.855776 21 C 6.538545 8.783915 3.729574 4.825820 7.713927 22 C 7.252831 9.497919 4.874485 3.505066 8.320337 23 C 7.172207 9.381716 5.086604 2.591389 8.148417 24 C 6.356294 8.528081 4.254212 3.505784 7.336669 25 C 5.535253 7.732909 2.876031 4.827176 6.649438 26 C 4.024822 4.375998 4.427236 11.338629 4.659354 27 C 4.397785 4.489364 5.188986 11.516497 4.785098 28 C 5.478908 5.063072 6.534931 12.831995 5.629659 29 C 6.168892 5.515433 7.205522 13.914998 6.300070 30 C 5.909810 5.419559 6.682266 13.777838 6.204793 31 C 4.904915 4.867873 5.356778 12.554328 5.432196 32 H 2.098250 2.150949 6.358892 9.621186 1.081043 33 H 3.229598 2.145821 6.159261 12.256621 3.146701 34 H 3.247286 5.034969 1.921898 8.151836 4.388975 35 H 5.092098 6.132454 3.316680 10.937180 6.148051 36 H 6.940877 8.961227 3.345228 7.701380 8.237581 37 H 6.909049 9.105236 4.065547 5.629589 8.107746 38 H 8.080412 10.303810 5.830704 3.487061 9.115051 39 H 6.612099 8.674714 4.894371 3.488426 7.473375 40 H 5.129762 7.224989 2.532079 5.640190 6.222666 41 H 4.192868 4.561589 4.940469 10.718501 4.593383 42 H 7.114369 6.239484 8.278165 14.917356 7.123270 43 H 6.703148 6.085413 7.437890 14.684240 6.970077 44 H 3.265674 3.955737 4.074303 10.945461 4.121023 45 H 2.526178 4.182537 2.756101 9.189925 3.750477 46 H 5.640562 6.967665 3.005584 9.657209 6.670421 47 H 6.641359 7.925726 3.474145 10.553554 7.747652 48 H 6.090951 6.952282 4.187144 11.338867 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390293 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897321 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976796 2.526441 1.506924 2.481680 17 C 7.238829 4.809036 4.825403 3.916774 4.665144 18 C 6.685569 4.390993 4.275306 3.672913 4.351015 19 C 10.356975 8.948230 8.923161 8.919988 9.277820 20 C 7.390447 5.362303 5.285300 4.937236 5.489333 21 C 8.367585 6.395671 6.522426 6.143099 6.775312 22 C 9.239819 7.469644 7.586625 7.340317 7.892794 23 C 9.240802 7.658378 7.620761 7.538757 7.942786 24 C 8.365721 6.821825 6.596684 6.599958 6.885971 25 C 7.398104 5.630721 5.345481 5.240337 5.575152 26 C 3.312820 2.515548 1.525465 2.537307 2.998125 27 C 3.737118 3.583752 2.536301 3.621043 3.662776 28 C 4.395156 4.718871 3.806042 4.763717 4.652210 29 C 4.696283 5.076328 4.348339 5.118546 5.092273 30 C 4.360249 4.386168 3.844252 4.417104 4.634693 31 C 3.670224 3.103745 2.557295 3.122662 3.615284 32 H 3.131313 4.463666 5.222014 6.637348 7.638460 33 H 1.080377 2.860912 3.596839 4.875084 5.921842 34 H 4.398273 2.663167 1.930602 2.483083 3.078378 35 H 4.910995 2.738475 2.163866 1.091745 2.153379 36 H 8.161834 5.770173 5.884927 4.952566 5.661678 37 H 8.608461 6.547851 6.811035 6.305419 7.047640 38 H 10.071905 8.327704 8.545702 8.269218 8.869940 39 H 8.615362 7.278326 6.938632 7.076339 7.229048 40 H 6.857449 5.149393 4.634121 4.619148 4.804627 41 H 4.031751 3.830087 2.733258 3.865107 3.816628 42 H 5.526345 6.123266 5.431144 6.168451 6.055145 43 H 5.001498 5.062516 4.689727 5.088633 5.345506 44 H 2.721183 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176762 2.737405 4.183101 46 H 6.078118 4.222280 2.783732 2.169244 1.091266 47 H 6.848150 4.710951 3.512017 2.171325 1.091859 48 H 5.883799 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762256 10.289553 6.767927 27 C 4.877448 7.243604 6.562391 10.531966 7.378781 28 C 6.126999 8.530919 7.911048 11.867727 8.756123 29 C 6.576007 8.989274 8.554290 12.911491 9.549887 30 C 5.870043 8.218761 7.962998 12.723876 9.093440 31 C 4.531300 6.861287 6.611914 11.480055 7.764791 32 H 6.783696 7.981243 7.079287 8.876186 7.159732 33 H 5.740075 7.647960 7.230400 11.273065 8.084900 34 H 2.442190 4.191644 3.177042 7.095480 3.782115 35 H 2.120322 4.266944 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784257 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291424 9.776880 6.921493 42 H 7.639190 10.054558 9.629839 13.929524 10.619715 43 H 6.510719 8.774870 8.659407 13.612238 9.864806 44 H 3.388147 5.161123 5.010931 9.859661 6.123437 45 H 2.569082 3.955591 3.546957 8.106590 4.479214 46 H 2.769365 4.791850 4.198422 8.597330 5.102292 47 H 2.685190 4.464851 4.392067 9.447387 5.587831 48 H 3.436919 5.698822 5.407267 10.257781 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071567 9.026775 7.926116 6.719307 27 C 8.703326 9.610433 9.367391 8.153323 7.070775 28 C 10.083433 10.991885 10.726395 9.491406 8.431876 29 C 10.839679 11.847085 11.707861 10.528273 9.388221 30 C 10.316899 11.423181 11.445983 10.361330 9.133636 31 C 8.963302 10.092327 10.174548 9.141111 7.882803 32 H 7.927672 8.366036 8.089253 7.331399 6.835798 33 H 9.088186 10.046039 10.105961 9.215021 8.166654 34 H 5.106413 5.996908 5.840253 4.727591 3.540156 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057819 8.683162 7.416192 6.434539 42 H 11.916414 12.913094 12.745508 11.545504 10.426889 43 H 11.040935 12.199301 12.305701 11.267747 10.007568 44 H 7.077505 8.229756 8.540671 7.772416 6.543825 45 H 5.410130 6.503497 6.798481 6.086553 4.904996 46 H 6.455411 7.445012 7.325286 6.172169 4.940580 47 H 6.782293 7.941027 8.096728 7.135077 5.821131 48 H 7.837367 8.942394 8.944934 7.837952 6.554835 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628198 5.615839 6.433773 7.194026 7.204633 33 H 3.163563 3.684458 4.089106 4.080283 3.605661 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762430 4.037162 4.988917 5.045925 4.093916 36 H 7.308991 8.319235 9.601310 10.029618 9.215262 37 H 8.331970 9.143327 10.509164 11.151468 10.504541 38 H 10.046893 10.631493 12.014684 12.839842 12.369456 39 H 8.150178 8.193468 9.479077 10.608545 10.582960 40 H 5.905593 6.140446 7.479526 8.485592 8.323450 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974345 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319656 3.649154 4.728179 5.434023 5.217844 47 H 4.008033 4.724401 5.634193 5.957529 5.405626 48 H 2.672063 3.194738 3.927612 4.237054 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469357 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019556 4.977567 0.000000 35 H 2.827617 7.126664 4.781731 3.484905 0.000000 36 H 7.860478 8.791816 8.575396 5.232227 5.211303 37 H 9.129081 8.388810 9.262213 5.634246 6.806500 38 H 11.023199 9.118671 10.880961 7.019136 8.931714 39 H 9.438496 7.378059 9.491094 5.013358 8.081845 40 H 7.131144 6.475420 7.588311 2.757622 5.632769 41 H 3.363394 5.280724 4.246637 3.182434 4.521078 42 H 3.383813 7.972767 4.844643 6.933305 6.052140 43 H 2.132467 7.990591 4.104384 6.554245 4.562397 44 H 2.799276 5.158583 2.679485 3.644374 2.562174 45 H 4.098630 4.601347 3.784795 2.558899 3.028500 46 H 4.242479 7.413630 6.256970 2.654900 3.060090 47 H 4.429260 8.595240 6.840407 3.883511 2.514430 48 H 3.070032 7.888279 5.749635 3.755769 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816235 10.101234 7.353697 5.458245 42 H 11.090896 12.233731 13.911032 11.584790 9.504016 43 H 9.722478 11.144739 13.113692 11.542234 9.239792 44 H 6.056793 7.088080 9.033728 8.287201 6.107826 45 H 4.864069 5.513232 7.319437 6.656436 4.598490 46 H 5.799443 6.885692 8.469042 6.399386 4.061737 47 H 5.351850 6.962866 8.869226 7.554732 5.163860 48 H 6.691995 8.110932 9.929674 8.105611 5.719793 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973424 4.512975 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490838 6.387820 6.051260 4.763355 4.411028 47 H 4.893581 6.870728 5.983908 4.909989 4.828806 48 H 3.557777 5.132188 4.545764 4.418209 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600204209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000005 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2591 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000056 0.000000628 0.000000215 2 9 0.000000340 0.000001074 0.000000633 3 9 -0.000000298 0.000000431 -0.000000046 4 8 -0.000000110 -0.000000010 -0.000000105 5 7 0.000000686 -0.000000110 0.000000335 6 7 0.000000763 -0.000000653 0.000000296 7 7 0.000000885 -0.000000516 0.000000497 8 7 -0.000000202 0.000000055 -0.000000158 9 7 -0.000000418 -0.000002055 -0.000001010 10 6 0.000000858 -0.000000686 0.000000291 11 6 0.000000809 0.000000053 0.000000529 12 6 0.000000424 0.000000166 0.000000350 13 6 0.000000022 0.000000265 0.000000163 14 6 -0.000000139 0.000000671 0.000000114 15 6 -0.000000560 0.000000778 -0.000000084 16 6 -0.000000106 0.000000394 0.000000052 17 6 -0.000000075 0.000000178 -0.000000009 18 6 -0.000000199 -0.000000099 -0.000000071 19 6 -0.000000607 -0.000001603 -0.000001080 20 6 -0.000000238 -0.000000505 -0.000000382 21 6 -0.000000112 -0.000000730 -0.000000300 22 6 -0.000000126 -0.000001120 -0.000000545 23 6 -0.000000296 -0.000001327 -0.000000687 24 6 -0.000000470 -0.000001121 -0.000000626 25 6 -0.000000404 -0.000000710 -0.000000538 26 6 0.000000042 0.000000551 0.000000230 27 6 -0.000000124 0.000000383 0.000000048 28 6 -0.000000165 0.000000616 0.000000112 29 6 0.000000019 0.000000939 0.000000365 30 6 0.000000174 0.000001114 0.000000520 31 6 0.000000170 0.000000915 0.000000427 32 1 0.000000918 -0.000001085 0.000000230 33 1 0.000000881 0.000000208 0.000000721 34 1 -0.000000151 -0.000000133 -0.000000149 35 1 -0.000000004 0.000000886 0.000000326 36 1 -0.000000071 0.000000190 0.000000019 37 1 0.000000016 -0.000000543 -0.000000178 38 1 -0.000000104 -0.000001225 -0.000000531 39 1 -0.000000624 -0.000001261 -0.000000895 40 1 -0.000000494 -0.000000579 -0.000000566 41 1 -0.000000252 0.000000106 -0.000000127 42 1 -0.000000008 0.000001100 0.000000400 43 1 0.000000295 0.000001386 0.000000709 44 1 0.000000602 0.000000437 0.000000569 45 1 0.000000468 0.000000030 0.000000347 46 1 -0.000000694 0.000000538 -0.000000274 47 1 -0.000000690 0.000000994 -0.000000105 48 1 -0.000000574 0.000000984 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000045 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= 2.91D-11 DEPred=-2.06D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00248 0.00305 0.00411 0.00792 Eigenvalues --- 0.00929 0.01032 0.01429 0.01528 0.01650 Eigenvalues --- 0.01819 0.01902 0.02050 0.02123 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02225 0.02230 Eigenvalues --- 0.02238 0.02243 0.02262 0.02264 0.02269 Eigenvalues --- 0.02285 0.02297 0.02302 0.02335 0.02460 Eigenvalues --- 0.02515 0.02566 0.02988 0.03249 0.04383 Eigenvalues --- 0.04712 0.04962 0.05190 0.05455 0.05533 Eigenvalues --- 0.05611 0.05992 0.06731 0.06800 0.07156 Eigenvalues --- 0.07472 0.08473 0.08542 0.09549 0.12795 Eigenvalues --- 0.15337 0.15759 0.15844 0.15988 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16026 0.16114 0.16271 0.17296 0.17528 Eigenvalues --- 0.18839 0.19421 0.21084 0.22037 0.22252 Eigenvalues --- 0.22599 0.23022 0.23332 0.23383 0.23703 Eigenvalues --- 0.24192 0.24556 0.24827 0.24949 0.25002 Eigenvalues --- 0.25124 0.25335 0.25696 0.25862 0.26641 Eigenvalues --- 0.27935 0.29234 0.29579 0.30279 0.30899 Eigenvalues --- 0.32258 0.33146 0.34064 0.34559 0.34656 Eigenvalues --- 0.34712 0.34935 0.34959 0.35087 0.35498 Eigenvalues --- 0.35534 0.35572 0.35599 0.35608 0.35730 Eigenvalues --- 0.35834 0.35957 0.36046 0.36295 0.36353 Eigenvalues --- 0.39015 0.40563 0.40760 0.42486 0.42795 Eigenvalues --- 0.43293 0.43660 0.46046 0.46120 0.46849 Eigenvalues --- 0.47026 0.47240 0.47286 0.47630 0.48003 Eigenvalues --- 0.48317 0.48687 0.49854 0.51968 0.52243 Eigenvalues --- 0.52720 0.53402 0.54074 0.55934 0.60098 Eigenvalues --- 0.64545 0.67061 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.41768375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87640442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 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0.01483 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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=-3.759610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977917 7.926346 6.673181 2 9 0 -1.990486 10.818724 2.821791 3 9 0 2.366456 9.377815 -0.055862 4 8 0 1.084607 8.418748 4.468670 5 7 0 1.126062 11.196735 5.089682 6 7 0 2.141913 10.917841 5.937887 7 7 0 2.704317 12.620356 4.567921 8 7 0 -0.492105 7.381589 6.489923 9 7 0 3.768894 4.254884 11.990789 10 6 0 3.060166 11.794782 5.586263 11 6 0 1.482643 12.211044 4.283804 12 6 0 -0.101918 10.427900 5.115428 13 6 0 -0.055168 9.191377 4.179109 14 6 0 -1.350981 8.338851 4.373506 15 6 0 -1.368209 7.117360 3.443803 16 6 0 -1.477987 7.879377 5.803043 17 6 0 -2.193741 7.228900 8.033955 18 6 0 -0.874385 7.013017 7.765457 19 6 0 2.985243 4.722825 11.279143 20 6 0 0.121148 6.430270 8.682391 21 6 0 -0.114523 6.371622 10.060239 22 6 0 0.818081 5.810317 10.914305 23 6 0 2.013892 5.302291 10.397615 24 6 0 2.264596 5.362607 9.024214 25 6 0 1.322764 5.923086 8.178285 26 6 0 0.069149 9.649632 2.729423 27 6 0 1.178314 9.295773 1.965414 28 6 0 1.282386 9.735480 0.657623 29 6 0 0.319146 10.525765 0.057538 30 6 0 -0.792648 10.886064 0.808288 31 6 0 -0.894017 10.445780 2.114511 32 1 0 4.017980 11.845964 6.084888 33 1 0 0.829208 12.615844 3.524611 34 1 0 0.914566 7.975097 5.322566 35 1 0 -2.207738 8.974031 4.140226 36 1 0 -2.744002 7.003154 8.934570 37 1 0 -1.027714 6.782315 10.475236 38 1 0 0.628660 5.770936 11.980538 39 1 0 3.192044 4.968643 8.625240 40 1 0 1.511725 5.964554 7.112883 41 1 0 1.953705 8.678714 2.398014 42 1 0 0.439309 10.848531 -0.969353 43 1 0 -1.581446 11.502827 0.394770 44 1 0 -0.929511 11.081274 4.840474 45 1 0 -0.240691 10.104572 6.146327 46 1 0 -0.485661 6.499246 3.616741 47 1 0 -2.258819 6.512985 3.627382 48 1 0 -1.376669 7.427166 2.397510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916714 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648271 4.234181 4.799410 0.000000 5 N 5.481383 3.872866 5.596755 2.846855 0.000000 6 N 5.975145 5.176542 6.192505 3.085767 1.352473 7 N 7.665092 5.323158 5.657525 4.504089 2.188566 8 N 2.551392 5.245401 7.416441 2.765354 4.374298 9 N 9.342164 12.661949 13.165601 9.006966 10.138990 10 C 7.252905 5.839869 6.177097 4.068102 2.084469 11 C 6.630562 4.017295 5.257472 3.817606 1.343657 12 C 4.117735 2.996698 5.825615 2.421328 1.449036 13 C 4.045140 2.869848 4.882008 1.407084 2.499182 14 C 2.847032 2.994421 5.875209 2.438755 3.849176 15 C 3.697905 3.804501 5.595091 2.959775 5.056838 16 C 1.734687 4.217852 7.166019 2.939108 4.277244 17 C 1.718449 6.332046 9.531966 4.987440 5.952608 18 C 2.540095 6.337896 8.790242 4.084426 5.353975 19 C 8.187594 11.551825 12.269237 7.978396 9.147540 20 C 3.984893 7.619984 9.491391 4.757914 6.052817 21 C 4.699824 8.700062 10.841031 6.074066 7.037556 22 C 6.072422 9.922750 11.639118 6.958532 7.939432 23 C 6.758345 10.191132 11.225390 6.762268 7.981658 24 C 6.291586 9.292200 9.928749 5.611182 7.128383 25 C 4.977373 7.977275 8.990307 4.477309 6.114698 26 C 5.273287 2.370106 3.620679 2.360341 3.013539 27 C 6.427492 3.618570 2.346055 2.654099 3.657517 28 C 7.590131 4.070471 1.346177 4.036951 4.669352 29 C 7.835454 3.614045 2.349921 4.948084 5.140408 30 C 6.923316 2.343832 3.605760 4.796887 4.701947 31 C 5.609961 1.357046 4.059773 3.683188 3.673731 32 H 8.040651 6.914093 6.821151 4.791936 3.126519 33 H 6.811688 3.416763 5.066335 4.309535 2.133411 34 H 4.120432 4.772779 5.744832 0.977179 3.236961 35 H 2.847224 2.277798 6.220406 3.354959 4.117779 36 H 2.453748 7.245166 10.610546 6.050324 6.880892 37 H 4.423541 8.706018 11.364904 6.574089 7.289036 38 H 6.769138 10.780665 12.684811 7.977904 8.784679 39 H 7.115263 9.734582 9.771588 5.798413 7.453696 40 H 4.919233 7.364911 7.985727 3.632818 5.622970 41 H 6.569932 4.507313 2.584688 2.260648 3.777631 42 H 8.867070 4.503062 2.590630 5.991022 6.107764 43 H 7.359334 2.554553 4.506072 5.763336 5.428305 44 H 4.184298 2.295579 6.143230 3.359159 2.073841 45 H 3.537605 3.824178 6.767019 2.722673 2.043852 46 H 4.194017 4.642665 5.468889 2.622215 5.180117 47 H 3.433887 4.388664 6.570138 3.939313 5.960977 48 H 4.592879 3.472672 4.882116 3.366127 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443858 6.430855 0.000000 9 N 9.147660 11.234474 7.628363 0.000000 10 C 1.317518 1.358389 5.736855 9.918180 0.000000 11 C 2.200682 1.319373 5.664824 11.310395 2.087643 12 C 2.439520 3.602996 3.364743 10.017979 3.476899 13 C 3.301688 4.418578 2.967509 10.000737 4.296872 14 C 4.615061 5.900383 2.476538 10.045641 5.733451 15 C 5.743262 6.937728 3.180601 10.374707 6.788145 16 C 4.728014 6.441589 1.300600 8.885657 5.997685 17 C 6.066274 8.066731 2.302805 7.749472 7.378483 18 C 5.261722 7.380623 1.381655 6.857168 6.564667 19 C 8.223044 10.367759 6.488266 1.157375 9.078936 20 C 5.635077 7.868849 2.467388 5.383665 6.855788 21 C 6.538608 8.783968 3.729579 4.825819 7.713999 22 C 7.252867 9.497953 4.874489 3.505066 8.320385 23 C 7.172166 9.381689 5.086606 2.591389 8.148389 24 C 6.356186 8.528003 4.254212 3.505785 7.336574 25 C 5.535158 7.732842 2.876029 4.827177 6.649358 26 C 4.024791 4.376001 4.427233 11.338620 4.659333 27 C 4.397745 4.489384 5.188987 11.516501 4.785076 28 C 5.478863 5.063084 6.534933 12.832002 5.629628 29 C 6.168850 5.515424 7.205522 13.914998 6.300031 30 C 5.909775 5.419536 6.682264 13.777827 6.204755 31 C 4.904886 4.867854 5.356774 12.554313 5.432166 32 H 2.098250 2.150950 6.358897 9.621133 1.081043 33 H 3.229598 2.145821 6.159251 12.256572 3.146701 34 H 3.247267 5.034991 1.921900 8.151832 4.388978 35 H 5.092096 6.132446 3.316677 10.937176 6.148047 36 H 6.940969 8.961293 3.345228 7.701381 8.237671 37 H 6.909171 9.105336 4.065553 5.629587 8.107876 38 H 8.080482 10.303873 5.830709 3.487060 9.115135 39 H 6.611929 8.674585 4.894369 3.488427 7.473215 40 H 5.129601 7.224874 2.532075 5.640190 6.222523 41 H 4.192828 4.561628 4.940470 10.718512 4.593372 42 H 7.114325 6.239472 8.278165 14.917358 7.123228 43 H 6.703115 6.085378 7.437887 14.684225 6.970036 44 H 3.265680 3.955725 4.074270 10.945391 4.121021 45 H 2.526193 4.182536 2.756067 9.189850 3.750485 46 H 5.640554 6.967689 3.005619 9.657281 6.670428 47 H 6.641357 7.925737 3.474174 10.553621 7.747657 48 H 6.090935 6.952291 4.187167 11.338923 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390312 1.551731 0.000000 14 C 4.799099 2.544550 1.563241 0.000000 15 C 5.897337 3.918865 2.562479 1.535149 0.000000 16 C 5.462303 2.976802 2.526444 1.506925 2.481680 17 C 7.238866 4.809067 4.825417 3.916775 4.665130 18 C 6.685580 4.390989 4.275308 3.672916 4.351028 19 C 10.356930 8.948175 8.923146 8.919995 9.277871 20 C 7.390439 5.362279 5.285295 4.937240 5.489361 21 C 8.367615 6.395678 6.522440 6.143106 6.775328 22 C 9.239832 7.469635 7.586632 7.340325 7.892821 23 C 9.240767 7.658330 7.620749 7.538764 7.942832 24 C 8.365646 6.821744 6.596653 6.599963 6.886030 25 C 7.398038 5.630645 5.345449 5.240341 5.575207 26 C 3.312839 2.515549 1.525465 2.537307 2.998123 27 C 3.737158 3.583754 2.536300 3.621041 3.662772 28 C 4.395191 4.718874 3.806043 4.763715 4.652205 29 C 4.696298 5.076330 4.348339 5.118544 5.092267 30 C 4.360245 4.386169 3.844252 4.417104 4.634689 31 C 3.670218 3.103747 2.557296 3.122663 3.615281 32 H 3.131313 4.463667 5.222007 6.637350 7.638459 33 H 1.080377 2.860908 3.596869 4.875092 5.921867 34 H 4.398294 2.663154 1.930599 2.483090 3.078396 35 H 4.910986 2.738473 2.163865 1.091745 2.153379 36 H 8.161879 5.770211 5.884943 4.952566 5.661658 37 H 8.608532 6.547895 6.811067 6.305428 7.047641 38 H 10.071941 8.327712 8.545720 8.269226 8.869959 39 H 8.615248 7.278218 6.938584 7.076343 7.229120 40 H 6.857344 5.149285 4.634066 4.619152 4.804699 41 H 4.031806 3.830089 2.733257 3.865103 3.816624 42 H 5.526359 6.123268 5.431144 6.168450 6.055139 43 H 5.001480 5.062518 4.689728 5.088634 5.345503 44 H 2.721167 1.089681 2.184855 2.813642 4.225608 45 H 3.297893 1.089290 2.176762 2.737410 4.183105 46 H 6.078144 4.222280 2.783729 2.169243 1.091266 47 H 6.848161 4.710951 3.512017 2.171326 1.091859 48 H 5.883813 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737694 6.605568 5.699798 0.000000 20 C 3.598304 2.533178 1.473583 4.226290 0.000000 21 C 4.717635 3.027193 2.500960 3.716559 1.399087 22 C 5.973101 4.402257 3.771760 2.452007 2.418987 23 C 6.320181 5.196430 4.265792 1.434014 2.792276 24 C 5.542292 4.933602 3.763180 2.452215 2.418908 25 C 4.160896 3.753903 2.487134 3.717497 1.398299 26 C 3.869699 6.254493 5.762260 10.289546 6.767927 27 C 4.877448 7.243611 6.562396 10.531970 7.378786 28 C 6.126999 8.530924 7.911053 11.867734 8.756129 29 C 6.576008 8.989280 8.554293 12.911491 9.549889 30 C 5.870045 8.218770 7.963000 12.723866 9.093439 31 C 4.531303 6.861298 6.611916 11.480041 7.764788 32 H 6.783723 7.981329 7.079331 8.876145 7.159753 33 H 5.740080 7.647978 7.230399 11.273021 8.084885 34 H 2.442197 4.191660 3.177052 7.095476 3.782120 35 H 2.120322 4.266943 4.331941 9.798160 5.703131 36 H 3.489560 1.079285 2.205084 6.597058 2.932725 37 H 4.820340 2.742063 2.723901 4.581658 2.158266 38 H 6.858931 5.066273 4.644224 2.672821 3.401479 39 H 6.184364 5.870695 4.631904 2.673274 3.401474 40 H 3.784258 4.022117 2.686754 4.590301 2.148011 41 H 4.899966 7.146125 6.291429 9.776890 6.921500 42 H 7.639191 10.054563 9.629842 13.929526 10.619719 43 H 6.510723 8.774879 8.659409 13.612224 9.864803 44 H 3.388142 5.161141 5.010916 9.859595 6.123401 45 H 2.569093 3.955633 3.546951 8.106519 4.479179 46 H 2.769366 4.791838 4.198441 8.597398 5.102332 47 H 2.685186 4.464824 4.392078 9.447449 5.587862 48 H 3.436919 5.698809 5.407278 10.257833 6.537353 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032431 9.071579 9.026770 7.926094 6.719285 27 C 8.703348 9.610454 9.367396 8.153310 7.070760 28 C 10.083456 10.991906 10.726402 9.491396 8.431864 29 C 10.839696 11.847100 11.707863 10.528260 9.388207 30 C 10.316910 11.423189 11.445977 10.361311 9.133617 31 C 8.963312 10.092332 10.174538 9.141088 7.882781 32 H 7.927763 8.366102 8.089230 7.331297 6.835714 33 H 9.088199 10.046039 10.105925 9.214956 8.166596 34 H 5.106437 5.996927 5.840251 4.727567 3.540128 35 H 6.797105 8.065533 8.393971 7.543043 6.170788 36 H 2.929184 4.246251 5.260322 5.271194 4.275173 37 H 1.083886 2.131788 3.383469 3.867860 3.396911 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388248 2.140640 1.082823 41 H 8.264983 9.057845 8.683172 7.416182 6.434525 42 H 11.916431 12.913109 12.745511 11.545493 10.426878 43 H 11.040943 12.199304 12.305690 11.267726 10.007550 44 H 7.077497 8.229732 8.540613 7.772332 6.543747 45 H 5.410133 6.503479 6.798418 6.086454 4.904902 46 H 6.455439 7.445053 7.325348 6.172247 4.940652 47 H 6.782303 7.941051 8.096783 7.135156 5.821205 48 H 7.837384 8.942422 8.944980 7.838011 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628169 5.615802 6.433725 7.193973 7.204586 33 H 3.163610 3.684541 4.089191 4.080342 3.605686 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762430 4.037161 4.988917 5.045926 4.093918 36 H 7.309003 8.319243 9.601316 10.029625 9.215272 37 H 8.332001 9.143364 10.509199 11.151497 10.504566 38 H 10.046913 10.631523 12.014714 12.839865 12.369471 39 H 8.150141 8.193439 9.479053 10.608519 10.582929 40 H 5.905553 6.140409 7.479496 8.485564 8.323420 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143994 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987092 4.919338 4.974356 4.039229 45 H 3.460955 4.488626 5.708052 6.128962 5.423103 46 H 3.319651 3.649145 4.728169 5.434013 5.217837 47 H 4.008032 4.724397 5.634188 5.957524 5.405624 48 H 2.672061 3.194736 3.927607 4.237048 3.851062 31 32 33 34 35 31 C 0.000000 32 H 6.469322 0.000000 33 H 3.109191 4.161250 0.000000 34 H 4.434734 5.019555 4.977596 0.000000 35 H 2.827619 7.126660 4.781718 3.484907 0.000000 36 H 7.860491 8.791923 8.575417 5.232243 5.211302 37 H 9.129106 8.388965 9.262257 5.634287 6.806499 38 H 11.023211 9.118780 10.880978 7.019163 8.931711 39 H 9.438460 7.377879 9.491001 5.013315 8.081840 40 H 7.131108 6.475266 7.588227 2.757556 5.632766 41 H 3.363394 5.280695 4.246729 3.182435 4.521076 42 H 3.383812 7.972707 4.844701 6.933306 6.052141 43 H 2.132467 7.990542 4.104384 6.554245 4.562400 44 H 2.799283 5.158584 2.679458 3.644361 2.562164 45 H 4.098634 4.601359 3.784781 2.558880 3.028505 46 H 4.242473 7.413631 6.257008 2.654922 3.060089 47 H 4.429259 8.595243 6.840421 3.883528 2.514431 48 H 3.070028 7.888268 5.749664 3.755787 2.473969 36 37 38 39 40 36 H 0.000000 37 H 2.316909 0.000000 38 H 4.708623 2.456094 0.000000 39 H 6.282640 4.951591 4.297980 0.000000 40 H 4.744307 4.292191 4.950894 2.470331 0.000000 41 H 8.222076 8.816275 10.101271 7.353670 5.458205 42 H 11.090901 12.233760 13.911056 11.584768 9.503991 43 H 9.722488 11.144759 13.113701 11.542201 9.239763 44 H 6.056819 7.088105 9.033719 8.287094 6.107724 45 H 4.864119 5.513279 7.319439 6.656309 4.598363 46 H 5.799426 6.885703 8.469076 6.399479 4.061830 47 H 5.351814 6.962849 8.869238 7.554832 5.163962 48 H 6.691976 8.110934 9.929696 8.105683 5.719860 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973435 4.512983 0.000000 45 H 4.571465 7.186708 6.069032 1.770218 0.000000 46 H 3.490829 6.387809 6.051253 4.763350 4.411031 47 H 4.893576 6.870723 5.983907 4.909981 4.828811 48 H 3.557775 5.132181 4.545758 4.418204 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299613 0.0724512 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596280056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000025 -0.000028 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2219 1099. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000000728 0.000000196 2 9 0.000000519 0.000000972 0.000000564 3 9 -0.000000233 0.000000441 -0.000000118 4 8 -0.000000010 -0.000000215 0.000000160 5 7 0.000000488 0.000000453 -0.000000026 6 7 0.000000695 -0.000000134 0.000000611 7 7 0.000000746 -0.000000193 0.000000552 8 7 -0.000000250 -0.000000015 -0.000000056 9 7 -0.000000711 -0.000001903 -0.000001306 10 6 0.000001026 -0.000001366 0.000000263 11 6 0.000001068 -0.000000437 0.000000618 12 6 0.000000329 -0.000000537 0.000000319 13 6 0.000000007 0.000000979 -0.000000043 14 6 -0.000000237 0.000000224 0.000000320 15 6 -0.000000389 0.000000984 0.000000012 16 6 -0.000000183 0.000000503 0.000000064 17 6 -0.000000338 0.000000347 -0.000000022 18 6 0.000000027 -0.000000097 -0.000000489 19 6 -0.000000009 -0.000001958 -0.000000511 20 6 -0.000000199 -0.000000540 -0.000000097 21 6 -0.000000158 -0.000000638 -0.000000518 22 6 -0.000000045 -0.000001092 -0.000000619 23 6 -0.000000622 -0.000001166 -0.000000777 24 6 -0.000000566 -0.000001082 -0.000000848 25 6 -0.000000297 -0.000000831 -0.000000544 26 6 -0.000000170 0.000000515 0.000000327 27 6 0.000000078 0.000000375 -0.000000104 28 6 -0.000000265 0.000000546 0.000000464 29 6 -0.000000021 0.000001034 0.000000195 30 6 0.000000308 0.000001057 0.000000428 31 6 -0.000000025 0.000000959 0.000000774 32 1 0.000000960 -0.000000938 0.000000216 33 1 0.000000872 0.000000231 0.000000653 34 1 -0.000000106 -0.000000148 -0.000000174 35 1 -0.000000122 0.000000919 0.000000271 36 1 -0.000000001 0.000000156 0.000000044 37 1 0.000000018 -0.000000496 -0.000000153 38 1 -0.000000085 -0.000001208 -0.000000455 39 1 -0.000000608 -0.000001352 -0.000000892 40 1 -0.000000545 -0.000000595 -0.000000579 41 1 -0.000000258 0.000000176 -0.000000173 42 1 -0.000000048 0.000001103 0.000000432 43 1 0.000000265 0.000001374 0.000000680 44 1 0.000000558 0.000000539 0.000000463 45 1 0.000000551 -0.000000021 0.000000374 46 1 -0.000000764 0.000000499 -0.000000331 47 1 -0.000000749 0.000000917 -0.000000117 48 1 -0.000000562 0.000000933 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 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 0.000000372 RMS 0.000000110 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 DE= 2.82D-11 DEPred=-3.76D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00271 0.00311 0.00401 0.00767 Eigenvalues --- 0.00924 0.01021 0.01405 0.01538 0.01645 Eigenvalues --- 0.01819 0.01904 0.02061 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02241 0.02262 0.02263 0.02269 Eigenvalues --- 0.02287 0.02297 0.02303 0.02335 0.02468 Eigenvalues --- 0.02515 0.02560 0.02988 0.03252 0.04373 Eigenvalues --- 0.04707 0.04935 0.05177 0.05444 0.05532 Eigenvalues --- 0.05610 0.05999 0.06729 0.06739 0.07136 Eigenvalues --- 0.07347 0.08429 0.08547 0.09532 0.12775 Eigenvalues --- 0.15242 0.15700 0.15826 0.15988 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16025 0.16113 0.16262 0.17299 0.17431 Eigenvalues --- 0.18842 0.19378 0.21055 0.22037 0.22120 Eigenvalues --- 0.22668 0.23032 0.23244 0.23403 0.23717 Eigenvalues --- 0.24189 0.24551 0.24831 0.24887 0.25002 Eigenvalues --- 0.25040 0.25271 0.25710 0.25857 0.26537 Eigenvalues --- 0.27880 0.29199 0.29579 0.30232 0.30905 Eigenvalues --- 0.32240 0.33146 0.34069 0.34552 0.34652 Eigenvalues --- 0.34709 0.34924 0.34947 0.35097 0.35496 Eigenvalues --- 0.35534 0.35570 0.35597 0.35605 0.35732 Eigenvalues --- 0.35837 0.35954 0.36041 0.36297 0.36351 Eigenvalues --- 0.38902 0.40498 0.40815 0.42475 0.42778 Eigenvalues --- 0.43193 0.43603 0.45935 0.46116 0.46864 Eigenvalues --- 0.47005 0.47257 0.47285 0.47601 0.47968 Eigenvalues --- 0.48300 0.48681 0.49806 0.51960 0.52215 Eigenvalues --- 0.52737 0.53461 0.54095 0.55877 0.60048 Eigenvalues --- 0.64361 0.67048 1.31339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.03139131D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36214 0.63786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 -0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84768 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 0.00000 -0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14179 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15774 -0.00000 -0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24528 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 -0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A54 2.08952 0.00000 -0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 0.00000 2.09548 A60 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 -0.00000 0.00000 2.09947 A63 2.10732 -0.00000 -0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 -0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 -0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06813 0.00000 0.00000 -0.00000 0.00000 2.06814 A73 2.07459 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0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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 0.000039 0.000004 NO Predicted change in Energy=-6.617754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977899 7.926400 6.673201 2 9 0 -1.990499 10.818700 2.821773 3 9 0 2.366478 9.377831 -0.055848 4 8 0 1.084614 8.418773 4.468684 5 7 0 1.126036 11.196758 5.089683 6 7 0 2.141872 10.917888 5.937913 7 7 0 2.704296 12.620373 4.567918 8 7 0 -0.492102 7.381582 6.489922 9 7 0 3.768881 4.254814 11.990761 10 6 0 3.060130 11.794822 5.586285 11 6 0 1.482629 12.211050 4.283788 12 6 0 -0.101939 10.427914 5.115421 13 6 0 -0.055168 9.191385 4.179111 14 6 0 -1.350973 8.338845 4.373506 15 6 0 -1.368178 7.117345 3.443815 16 6 0 -1.477980 7.879385 5.803047 17 6 0 -2.193724 7.228951 8.033974 18 6 0 -0.874376 7.013033 7.765463 19 6 0 2.985233 4.722770 11.279122 20 6 0 0.121153 6.430270 8.682391 21 6 0 -0.114496 6.371658 10.060244 22 6 0 0.818104 5.810335 10.914304 23 6 0 2.013887 5.302256 10.397602 24 6 0 2.264568 5.362535 9.024194 25 6 0 1.322740 5.923032 8.178272 26 6 0 0.069151 9.649633 2.729422 27 6 0 1.178325 9.295784 1.965422 28 6 0 1.282399 9.735486 0.657630 29 6 0 0.319152 10.525755 0.057534 30 6 0 -0.792651 10.886043 0.808276 31 6 0 -0.894022 10.445766 2.114501 32 1 0 4.017935 11.846020 6.084927 33 1 0 0.829207 12.615831 3.524574 34 1 0 0.914569 7.975112 5.322574 35 1 0 -2.207737 8.974012 4.140214 36 1 0 -2.743981 7.003226 8.934598 37 1 0 -1.027664 6.782392 10.475250 38 1 0 0.628702 5.770982 11.980541 39 1 0 3.191994 4.968528 8.625211 40 1 0 1.511683 5.964474 7.112866 41 1 0 1.953722 8.678738 2.398029 42 1 0 0.439316 10.848517 -0.969358 43 1 0 -1.581455 11.502794 0.394750 44 1 0 -0.929535 11.081278 4.840456 45 1 0 -0.240716 10.104590 6.146322 46 1 0 -0.485626 6.499242 3.616767 47 1 0 -2.258783 6.512962 3.627392 48 1 0 -1.376632 7.427141 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916691 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648262 4.234180 4.799412 0.000000 5 N 5.481337 3.872871 5.596757 2.846851 0.000000 6 N 5.975090 5.176548 6.192527 3.085775 1.352474 7 N 7.665046 5.323170 5.657509 4.504071 2.188566 8 N 2.551392 5.245406 7.416441 2.765357 4.374312 9 N 9.342164 12.661966 13.165593 9.006969 10.139039 10 C 7.252852 5.839879 6.177108 4.068096 2.084469 11 C 6.630523 4.017305 5.257448 3.817587 1.343656 12 C 4.117693 2.996697 5.825614 2.421327 1.449036 13 C 4.045124 2.869847 4.882008 1.407085 2.499181 14 C 2.847033 2.994419 5.875211 2.438756 3.849176 15 C 3.697932 3.804504 5.595096 2.959773 5.056837 16 C 1.734686 4.217847 7.166020 2.939107 4.277236 17 C 1.718449 6.332032 9.531965 4.987431 5.952575 18 C 2.540095 6.337894 8.790240 4.084421 5.353971 19 C 8.187594 11.551840 12.269230 7.978399 9.147584 20 C 3.984893 7.619989 9.491387 4.757913 6.052831 21 C 4.699826 8.700059 10.841016 6.074051 7.037542 22 C 6.072423 9.922753 11.639103 6.958519 7.939432 23 C 6.758344 10.191145 11.225384 6.762270 7.981694 24 C 6.291584 9.292220 9.928755 5.611199 7.128450 25 C 4.977371 7.977292 8.990315 4.477328 6.114758 26 C 5.273276 2.370106 3.620679 2.360342 3.013542 27 C 6.427487 3.618570 2.346055 2.654101 3.657519 28 C 7.590127 4.070470 1.346178 4.036953 4.669354 29 C 7.835448 3.614045 2.349921 4.948086 5.140412 30 C 6.923304 2.343832 3.605760 4.796888 4.701952 31 C 5.609945 1.357046 4.059773 3.683188 3.673735 32 H 8.040596 6.914103 6.821172 4.791934 3.126520 33 H 6.811657 3.416775 5.066287 4.309510 2.133410 34 H 4.120421 4.772779 5.744831 0.977179 3.236968 35 H 2.847221 2.277795 6.220405 3.354960 4.117783 36 H 2.453749 7.245150 10.610544 6.050314 6.880851 37 H 4.423545 8.706006 11.364881 6.574062 7.288991 38 H 6.769140 10.780663 12.684790 7.977885 8.784663 39 H 7.115260 9.734609 9.771603 5.798444 7.453790 40 H 4.919228 7.364935 7.985746 3.632860 5.623059 41 H 6.569931 4.507313 2.584688 2.260651 3.777631 42 H 8.867064 4.503062 2.590631 5.991024 6.107768 43 H 7.359320 2.554553 4.506071 5.763337 5.428311 44 H 4.184257 2.295577 6.143226 3.359158 2.073842 45 H 3.537554 3.824175 6.767019 2.722673 2.043851 46 H 4.194043 4.642669 5.468900 2.622216 5.180116 47 H 3.433932 4.388665 6.570142 3.939314 5.960977 48 H 4.592904 3.472679 4.882118 3.366124 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443871 6.430862 0.000000 9 N 9.147715 11.234523 7.628361 0.000000 10 C 1.317518 1.358390 5.736863 9.918234 0.000000 11 C 2.200682 1.319373 5.664834 11.310441 2.087643 12 C 2.439519 3.602997 3.364760 10.018019 3.476899 13 C 3.301694 4.418571 2.967515 10.000749 4.296871 14 C 4.615062 5.900380 2.476535 10.045635 5.733449 15 C 5.743266 6.937721 3.180581 10.374668 6.788143 16 C 4.728003 6.441578 1.300600 8.885656 5.997672 17 C 6.066228 8.066695 2.302805 7.749472 7.378438 18 C 5.261709 7.380613 1.381654 6.857168 6.564652 19 C 8.223093 10.367802 6.488265 1.157375 9.078983 20 C 5.635085 7.868856 2.467388 5.383664 6.855792 21 C 6.538579 8.783944 3.729576 4.825820 7.713966 22 C 7.252856 9.497944 4.874486 3.505066 8.320369 23 C 7.172205 9.381722 5.086604 2.591389 8.148424 24 C 6.356267 8.528069 4.254212 3.505784 7.336652 25 C 5.535230 7.732898 2.876030 4.827176 6.649424 26 C 4.024805 4.375997 4.427236 11.338628 4.659341 27 C 4.397764 4.489372 5.188988 11.516501 4.785084 28 C 5.478883 5.063074 6.534933 12.832000 5.629639 29 C 6.168868 5.515424 7.205523 13.915001 6.300047 30 C 5.909790 5.419543 6.682266 13.777836 6.204770 31 C 4.904898 4.867860 5.356777 12.554324 5.432178 32 H 2.098250 2.150949 6.358904 9.621191 1.081043 33 H 3.229598 2.145821 6.159262 12.256615 3.146701 34 H 3.247283 5.034985 1.921900 8.151836 4.388982 35 H 5.092099 6.132450 3.316679 10.937179 6.148049 36 H 6.940911 8.961247 3.345228 7.701381 8.237614 37 H 6.909103 9.105279 4.065550 5.629589 8.107804 38 H 8.080450 10.303844 5.830706 3.487061 9.115097 39 H 6.612050 8.674687 4.894370 3.488426 7.473335 40 H 5.129713 7.224962 2.532076 5.640190 6.222628 41 H 4.192847 4.561608 4.940471 10.718508 4.593375 42 H 7.114344 6.239474 8.278166 14.917359 7.123244 43 H 6.703129 6.085391 7.437889 14.684236 6.970052 44 H 3.265677 3.955732 4.074289 10.945437 4.121023 45 H 2.526185 4.182537 2.756089 9.189898 3.750481 46 H 5.640558 6.967678 3.005592 9.657229 6.670424 47 H 6.641359 7.925731 3.474153 10.553574 7.747654 48 H 6.090942 6.952285 4.187150 11.338882 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462295 2.976796 2.526441 1.506924 2.481680 17 C 7.238838 4.809041 4.825406 3.916774 4.665141 18 C 6.685575 4.390990 4.275306 3.672914 4.351018 19 C 10.356971 8.948212 8.923157 8.919990 9.277834 20 C 7.390450 5.362294 5.285299 4.937237 5.489340 21 C 8.367601 6.395674 6.522432 6.143101 6.775316 22 C 9.239831 7.469642 7.586629 7.340320 7.892801 23 C 9.240800 7.658363 7.620758 7.538759 7.942799 24 C 8.365706 6.821797 6.596674 6.599959 6.885988 25 C 7.398090 5.630695 5.345471 5.240337 5.575168 26 C 3.312828 2.515549 1.525465 2.537307 2.998125 27 C 3.737138 3.583753 2.536301 3.621042 3.662775 28 C 4.395172 4.718872 3.806042 4.763716 4.652209 29 C 4.696289 5.076329 4.348339 5.118545 5.092273 30 C 4.360244 4.386168 3.844252 4.417104 4.634694 31 C 3.670219 3.103745 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222010 6.637349 7.638458 33 H 1.080377 2.860911 3.596855 4.875088 5.921856 34 H 4.398289 2.663163 1.930601 2.483085 3.078382 35 H 4.910991 2.738475 2.163866 1.091745 2.153379 36 H 8.161843 5.770180 5.884931 4.952566 5.661674 37 H 8.608490 6.547867 6.811048 6.305423 7.047639 38 H 10.071925 8.327708 8.545710 8.269221 8.869944 39 H 8.615335 7.278290 6.938616 7.076339 7.229069 40 H 6.857422 5.149355 4.634102 4.619148 4.804648 41 H 4.031779 3.830088 2.733258 3.865106 3.816627 42 H 5.526350 6.123267 5.431144 6.168450 6.055145 43 H 5.001485 5.062516 4.689728 5.088634 5.345507 44 H 2.721176 1.089682 2.184855 2.813644 4.225610 45 H 3.297896 1.089290 2.176761 2.737408 4.183103 46 H 6.078133 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710951 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027196 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753901 2.487134 3.717497 1.398299 26 C 3.869697 6.254484 5.762257 10.289552 6.767928 27 C 4.877449 7.243607 6.562394 10.531970 7.378785 28 C 6.126999 8.530920 7.911051 11.867732 8.756126 29 C 6.576007 8.989274 8.554291 12.911494 9.549888 30 C 5.870043 8.218761 7.962998 12.723874 9.093440 31 C 4.531300 6.861288 6.611914 11.480051 7.764790 32 H 6.783710 7.981279 7.079313 8.876195 7.159754 33 H 5.740075 7.647959 7.230400 11.273060 8.084899 34 H 2.442193 4.191650 3.177047 7.095480 3.782118 35 H 2.120322 4.266943 4.331942 9.798163 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742069 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672822 3.401479 39 H 6.184364 5.870693 4.631904 2.673274 3.401474 40 H 3.784256 4.022112 2.686752 4.590302 2.148011 41 H 4.899968 7.146123 6.291428 9.776887 6.921498 42 H 7.639190 10.054558 9.629840 13.929527 10.619717 43 H 6.510719 8.774870 8.659406 13.612234 9.864805 44 H 3.388139 5.161119 5.010920 9.859637 6.123421 45 H 2.569085 3.955600 3.546952 8.106564 4.479200 46 H 2.769365 4.791847 4.198427 8.597349 5.102303 47 H 2.685189 4.464845 4.392071 9.447406 5.587840 48 H 3.436919 5.698819 5.407270 10.257795 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032422 9.071573 9.026775 7.926110 6.719301 27 C 8.703336 9.610442 9.367395 8.153321 7.070772 28 C 10.083443 10.991895 10.726400 9.491405 8.431874 29 C 10.839686 11.847092 11.707864 10.528271 9.388218 30 C 10.316903 11.423185 11.445982 10.361324 9.133630 31 C 8.963305 10.092330 10.174546 9.141104 7.882795 32 H 7.927722 8.366080 8.089266 7.331382 6.835785 33 H 9.088193 10.046044 10.105957 9.215009 8.166642 34 H 5.106423 5.996916 5.840254 4.727584 3.540147 35 H 6.797107 8.065536 8.393974 7.543046 6.170791 36 H 2.929189 4.246254 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264967 9.057831 8.683169 7.416192 6.434537 42 H 11.916421 12.913101 12.745511 11.545502 10.426887 43 H 11.040938 12.199303 12.305698 11.267741 10.007562 44 H 7.077499 8.229745 8.540650 7.772386 6.543795 45 H 5.410130 6.503490 6.798458 6.086517 4.904962 46 H 6.455418 7.445022 7.325303 6.172191 4.940601 47 H 6.782295 7.941033 8.096744 7.135101 5.821154 48 H 7.837371 8.942402 8.944947 7.837969 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628181 5.615817 6.433744 7.193995 7.204605 33 H 3.163587 3.684501 4.089149 4.080312 3.605671 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308993 8.319238 9.601311 10.029619 9.215263 37 H 8.331982 9.143342 10.509178 11.151479 10.504550 38 H 10.046901 10.631506 12.014696 12.839851 12.369462 39 H 8.150166 8.193461 9.479071 10.608538 10.582951 40 H 5.905580 6.140435 7.479517 8.485583 8.323440 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919334 4.974351 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319657 3.649154 4.728179 5.434023 5.217845 47 H 4.008033 4.724400 5.634192 5.957528 5.405626 48 H 2.672063 3.194737 3.927610 4.237054 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469336 0.000000 33 H 3.109181 4.161250 0.000000 34 H 4.434734 5.019561 4.977586 0.000000 35 H 2.827616 7.126663 4.781724 3.484906 0.000000 36 H 7.860479 8.791858 8.575393 5.232233 5.211302 37 H 9.129090 8.388881 9.262228 5.634263 6.806501 38 H 11.023204 9.118730 10.880971 7.019147 8.931714 39 H 9.438485 7.378015 9.491074 5.013344 8.081843 40 H 7.131132 6.475379 7.588291 2.757599 5.632767 41 H 3.363394 5.280706 4.246686 3.182435 4.521077 42 H 3.383813 7.972732 4.844671 6.933306 6.052138 43 H 2.132467 7.990562 4.104381 6.554245 4.562397 44 H 2.799280 5.158584 2.679472 3.644369 2.562169 45 H 4.098632 4.601353 3.784789 2.558891 3.028506 46 H 4.242480 7.413630 6.256992 2.654904 3.060090 47 H 4.429261 8.595241 6.840414 3.883515 2.514430 48 H 3.070034 7.888271 5.749651 3.755772 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316920 0.000000 38 H 4.708629 2.456094 0.000000 39 H 6.282635 4.951591 4.297980 0.000000 40 H 4.744300 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816251 10.101250 7.353691 5.458234 42 H 11.090896 12.233742 13.911042 11.584785 9.504009 43 H 9.722478 11.144746 13.113695 11.542224 9.239782 44 H 6.056791 7.088085 9.033723 8.287163 6.107788 45 H 4.864080 5.513249 7.319437 6.656390 4.598443 46 H 5.799439 6.885693 8.469050 6.399413 4.061765 47 H 5.351842 6.962859 8.869228 7.554763 5.163892 48 H 6.691991 8.110932 9.929679 8.105631 5.719812 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973430 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490837 6.387820 6.051261 4.763353 4.411028 47 H 4.893579 6.870727 5.983909 4.909984 4.828809 48 H 3.557774 5.132187 4.545766 4.418208 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598240272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000023 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3145 1483. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000635 0.000000194 2 9 0.000000331 0.000001055 0.000000617 3 9 -0.000000318 0.000000456 -0.000000027 4 8 -0.000000120 -0.000000011 -0.000000067 5 7 0.000000626 -0.000000137 0.000000411 6 7 0.000000644 -0.000000542 0.000000220 7 7 0.000000959 -0.000000421 0.000000523 8 7 -0.000000160 0.000000019 -0.000000115 9 7 -0.000000507 -0.000002018 -0.000001097 10 6 0.000000844 -0.000000714 0.000000331 11 6 0.000000902 -0.000000150 0.000000502 12 6 0.000000469 0.000000175 0.000000387 13 6 0.000000042 0.000000336 0.000000130 14 6 -0.000000156 0.000000631 0.000000134 15 6 -0.000000558 0.000000798 -0.000000082 16 6 -0.000000208 0.000000419 0.000000044 17 6 -0.000000102 0.000000208 0.000000031 18 6 -0.000000159 -0.000000093 -0.000000165 19 6 -0.000000336 -0.000001758 -0.000000830 20 6 -0.000000226 -0.000000513 -0.000000345 21 6 -0.000000121 -0.000000669 -0.000000336 22 6 -0.000000243 -0.000001046 -0.000000503 23 6 -0.000000376 -0.000001292 -0.000000758 24 6 -0.000000471 -0.000001129 -0.000000789 25 6 -0.000000445 -0.000000728 -0.000000562 26 6 0.000000043 0.000000532 0.000000222 27 6 -0.000000155 0.000000401 0.000000081 28 6 -0.000000109 0.000000587 0.000000095 29 6 0.000000003 0.000000947 0.000000353 30 6 0.000000151 0.000001100 0.000000533 31 6 0.000000191 0.000000905 0.000000453 32 1 0.000000912 -0.000001054 0.000000235 33 1 0.000000863 0.000000220 0.000000660 34 1 -0.000000150 -0.000000122 -0.000000160 35 1 -0.000000004 0.000000876 0.000000315 36 1 -0.000000060 0.000000179 0.000000023 37 1 0.000000033 -0.000000532 -0.000000179 38 1 -0.000000088 -0.000001227 -0.000000499 39 1 -0.000000606 -0.000001294 -0.000000890 40 1 -0.000000504 -0.000000590 -0.000000557 41 1 -0.000000248 0.000000122 -0.000000122 42 1 -0.000000008 0.000001100 0.000000395 43 1 0.000000289 0.000001382 0.000000700 44 1 0.000000599 0.000000448 0.000000574 45 1 0.000000482 0.000000011 0.000000327 46 1 -0.000000689 0.000000530 -0.000000276 47 1 -0.000000685 0.000000992 -0.000000107 48 1 -0.000000570 0.000000976 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000018 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= -1.86D-11 DEPred=-6.62D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00250 0.00305 0.00408 0.00786 Eigenvalues --- 0.00935 0.01024 0.01416 0.01530 0.01644 Eigenvalues --- 0.01818 0.01903 0.02048 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02216 0.02224 0.02230 Eigenvalues --- 0.02238 0.02241 0.02261 0.02263 0.02269 Eigenvalues --- 0.02286 0.02297 0.02302 0.02336 0.02469 Eigenvalues --- 0.02516 0.02559 0.02987 0.03251 0.04382 Eigenvalues --- 0.04710 0.04939 0.05180 0.05438 0.05531 Eigenvalues --- 0.05608 0.05995 0.06728 0.06783 0.07159 Eigenvalues --- 0.07397 0.08450 0.08540 0.09529 0.12775 Eigenvalues --- 0.15210 0.15766 0.15828 0.15989 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16026 0.16109 0.16266 0.17296 0.17453 Eigenvalues --- 0.18820 0.19418 0.21088 0.22037 0.22240 Eigenvalues --- 0.22755 0.23033 0.23307 0.23401 0.23725 Eigenvalues --- 0.24188 0.24553 0.24834 0.24963 0.25002 Eigenvalues --- 0.25146 0.25335 0.25694 0.25860 0.26684 Eigenvalues --- 0.27887 0.29200 0.29581 0.30246 0.30854 Eigenvalues --- 0.32253 0.33155 0.34055 0.34547 0.34656 Eigenvalues --- 0.34712 0.34921 0.34959 0.35093 0.35495 Eigenvalues --- 0.35534 0.35570 0.35596 0.35606 0.35732 Eigenvalues --- 0.35835 0.35956 0.36047 0.36297 0.36363 Eigenvalues --- 0.38981 0.40547 0.40827 0.42468 0.42783 Eigenvalues --- 0.43257 0.43632 0.46034 0.46120 0.46851 Eigenvalues --- 0.46972 0.47231 0.47286 0.47610 0.47950 Eigenvalues --- 0.48322 0.48689 0.49718 0.51944 0.52246 Eigenvalues --- 0.52738 0.53441 0.54075 0.55938 0.60090 Eigenvalues --- 0.64502 0.67047 1.31376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.48834527D-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= 2.38748869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -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 0.000013 0.000004 NO Predicted change in Energy=-2.406291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977894 7.926415 6.673207 2 9 0 -1.990504 10.818691 2.821765 3 9 0 2.366484 9.377833 -0.055843 4 8 0 1.084616 8.418782 4.468689 5 7 0 1.126028 11.196766 5.089684 6 7 0 2.141857 10.917904 5.937925 7 7 0 2.704292 12.620377 4.567921 8 7 0 -0.492101 7.381583 6.489922 9 7 0 3.768877 4.254789 11.990751 10 6 0 3.060117 11.794836 5.586299 11 6 0 1.482628 12.211051 4.283783 12 6 0 -0.101946 10.427920 5.115418 13 6 0 -0.055169 9.191390 4.179111 14 6 0 -1.350971 8.338845 4.373506 15 6 0 -1.368169 7.117342 3.443820 16 6 0 -1.477978 7.879389 5.803048 17 6 0 -2.193719 7.228965 8.033980 18 6 0 -0.874373 7.013039 7.765465 19 6 0 2.985231 4.722751 11.279114 20 6 0 0.121155 6.430271 8.682391 21 6 0 -0.114486 6.371669 10.060246 22 6 0 0.818113 5.810340 10.914303 23 6 0 2.013886 5.302244 10.397596 24 6 0 2.264559 5.362513 9.024187 25 6 0 1.322733 5.923016 8.178267 26 6 0 0.069151 9.649633 2.729422 27 6 0 1.178328 9.295787 1.965425 28 6 0 1.282403 9.735485 0.657631 29 6 0 0.319153 10.525748 0.057531 30 6 0 -0.792652 10.886034 0.808270 31 6 0 -0.894024 10.445760 2.114497 32 1 0 4.017917 11.846040 6.084949 33 1 0 0.829213 12.615824 3.524559 34 1 0 0.914569 7.975119 5.322578 35 1 0 -2.207737 8.974008 4.140211 36 1 0 -2.743974 7.003245 8.934606 37 1 0 -1.027647 6.782416 10.475255 38 1 0 0.628717 5.770995 11.980541 39 1 0 3.191979 4.968493 8.625200 40 1 0 1.511670 5.964451 7.112860 41 1 0 1.953727 8.678746 2.398035 42 1 0 0.439319 10.848508 -0.969361 43 1 0 -1.581458 11.502780 0.394741 44 1 0 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6.332030 9.531964 4.987428 5.952567 18 C 2.540095 6.337894 8.790238 4.084420 5.353969 19 C 8.187594 11.551847 12.269225 7.978400 9.147598 20 C 3.984893 7.619992 9.491384 4.757911 6.052834 21 C 4.699827 8.700060 10.841010 6.074045 7.037537 22 C 6.072424 9.922755 11.639097 6.958515 7.939433 23 C 6.758344 10.191150 11.225380 6.762270 7.981706 24 C 6.291583 9.292227 9.928753 5.611204 7.128470 25 C 4.977369 7.977298 8.990314 4.477333 6.114776 26 C 5.273273 2.370106 3.620679 2.360342 3.013544 27 C 6.427486 3.618570 2.346055 2.654101 3.657520 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835447 3.614045 2.349921 4.948086 5.140415 30 C 6.923302 2.343832 3.605760 4.796888 4.701956 31 C 5.609942 1.357046 4.059773 3.683189 3.673739 32 H 8.040577 6.914111 6.821187 4.791935 3.126520 33 H 6.811653 3.416783 5.066267 4.309498 2.133411 34 H 4.120418 4.772779 5.744831 0.977179 3.236969 35 H 2.847220 2.277794 6.220405 3.354960 4.117784 36 H 2.453749 7.245148 10.610543 6.050310 6.880841 37 H 4.423546 8.706004 11.364873 6.574053 7.288977 38 H 6.769141 10.780665 12.684781 7.977878 8.784659 39 H 7.115259 9.734618 9.771604 5.798453 7.453819 40 H 4.919226 7.364942 7.985750 3.632872 5.623085 41 H 6.569930 4.507313 2.584688 2.260651 3.777630 42 H 8.867064 4.503062 2.590631 5.991024 6.107772 43 H 7.359318 2.554553 4.506071 5.763337 5.428316 44 H 4.184250 2.295577 6.143224 3.359158 2.073843 45 H 3.537540 3.824173 6.767019 2.722674 2.043851 46 H 4.194049 4.642668 5.468901 2.622216 5.180115 47 H 3.433943 4.388663 6.570143 3.939314 5.960977 48 H 4.592911 3.472678 4.882119 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443872 6.430862 0.000000 9 N 9.147731 11.234536 7.628361 0.000000 10 C 1.317518 1.358390 5.736863 9.918249 0.000000 11 C 2.200682 1.319373 5.664836 11.310455 2.087643 12 C 2.439519 3.602997 3.364766 10.018034 3.476899 13 C 3.301697 4.418569 2.967517 10.000753 4.296873 14 C 4.615062 5.900379 2.476534 10.045634 5.733449 15 C 5.743268 6.937719 3.180575 10.374656 6.788144 16 C 4.727998 6.441575 1.300600 8.885656 5.997667 17 C 6.066212 8.066685 2.302805 7.749472 7.378422 18 C 5.261703 7.380608 1.381654 6.857168 6.564645 19 C 8.223107 10.367813 6.488265 1.157375 9.078995 20 C 5.635085 7.868855 2.467387 5.383664 6.855790 21 C 6.538567 8.783934 3.729575 4.825820 7.713952 22 C 7.252851 9.497939 4.874486 3.505066 8.320361 23 C 7.172216 9.381730 5.086604 2.591389 8.148432 24 C 6.356291 8.528087 4.254212 3.505784 7.336673 25 C 5.535250 7.732913 2.876030 4.827176 6.649441 26 C 4.024812 4.375999 4.427236 11.338630 4.659347 27 C 4.397774 4.489371 5.188987 11.516500 4.785092 28 C 5.478894 5.063076 6.534932 12.831998 5.629650 29 C 6.168879 5.515430 7.205523 13.915001 6.300058 30 C 5.909799 5.419551 6.682266 13.777838 6.204781 31 C 4.904906 4.867867 5.356778 12.554328 5.432186 32 H 2.098250 2.150949 6.358903 9.621206 1.081043 33 H 3.229598 2.145821 6.159264 12.256628 3.146701 34 H 3.247287 5.034981 1.921900 8.151837 4.388982 35 H 5.092099 6.132452 3.316680 10.937180 6.148051 36 H 6.940893 8.961234 3.345228 7.701380 8.237596 37 H 6.909079 9.105259 4.065549 5.629589 8.107778 38 H 8.080438 10.303834 5.830706 3.487061 9.115082 39 H 6.612087 8.674715 4.894370 3.488426 7.473371 40 H 5.129747 7.224986 2.532077 5.640190 6.222658 41 H 4.192857 4.561602 4.940470 10.718505 4.593380 42 H 7.114356 6.239480 8.278165 14.917358 7.123257 43 H 6.703137 6.085401 7.437889 14.684240 6.970064 44 H 3.265676 3.955734 4.074297 10.945455 4.121023 45 H 2.526182 4.182536 2.756097 9.189917 3.750479 46 H 5.640560 6.967674 3.005585 9.657212 6.670424 47 H 6.641359 7.925730 3.474147 10.553558 7.747654 48 H 6.090946 6.952285 4.187145 11.338869 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390299 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976795 2.526441 1.506924 2.481680 17 C 7.238832 4.809036 4.825404 3.916774 4.665143 18 C 6.685574 4.390992 4.275306 3.672913 4.351015 19 C 10.356984 8.948226 8.923161 8.919988 9.277823 20 C 7.390452 5.362301 5.285301 4.937236 5.489334 21 C 8.367597 6.395674 6.522430 6.143100 6.775311 22 C 9.239831 7.469646 7.586628 7.340319 7.892794 23 C 9.240810 7.658375 7.620761 7.538757 7.942788 24 C 8.365723 6.821816 6.596681 6.599957 6.885974 25 C 7.398105 5.630711 5.345477 5.240336 5.575156 26 C 3.312826 2.515549 1.525465 2.537307 2.998125 27 C 3.737130 3.583753 2.536301 3.621043 3.662776 28 C 4.395166 4.718872 3.806042 4.763716 4.652210 29 C 4.696288 5.076329 4.348339 5.118545 5.092273 30 C 4.360247 4.386168 3.844252 4.417104 4.634693 31 C 3.670222 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596849 4.875086 5.921851 34 H 4.398284 2.663165 1.930602 2.483084 3.078378 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161836 5.770174 5.884928 4.952566 5.661677 37 H 8.608477 6.547860 6.811042 6.305421 7.047639 38 H 10.071920 8.327709 8.545707 8.269220 8.869939 39 H 8.615360 7.278313 6.938626 7.076338 7.229053 40 H 6.857444 5.149377 4.634113 4.619147 4.804632 41 H 4.031769 3.830088 2.733258 3.865106 3.816627 42 H 5.526349 6.123267 5.431144 6.168450 6.055145 43 H 5.001491 5.062517 4.689727 5.088633 5.345507 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297898 1.089290 2.176761 2.737407 4.183101 46 H 6.078127 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883804 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254483 5.762257 10.289554 6.767928 27 C 4.877448 7.243605 6.562392 10.531969 7.378783 28 C 6.126999 8.530919 7.911049 11.867730 8.756125 29 C 6.576007 8.989273 8.554290 12.911493 9.549888 30 C 5.870042 8.218760 7.962998 12.723876 9.093440 31 C 4.531299 6.861287 6.611914 11.480055 7.764791 32 H 6.783705 7.981261 7.079303 8.876206 7.159750 33 H 5.740075 7.647957 7.230401 11.273072 8.084903 34 H 2.442191 4.191647 3.177044 7.095481 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686751 4.590302 2.148011 41 H 4.899968 7.146121 6.291426 9.776883 6.921495 42 H 7.639190 10.054557 9.629839 13.929526 10.619716 43 H 6.510719 8.774869 8.659406 13.612238 9.864806 44 H 3.388141 5.161118 5.010925 9.859654 6.123431 45 H 2.569083 3.955593 3.546955 8.106582 4.479209 46 H 2.769365 4.791849 4.198423 8.597333 5.102293 47 H 2.685190 4.464849 4.392068 9.447391 5.587832 48 H 3.436919 5.698821 5.407267 10.257783 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032419 9.071571 9.026776 7.926114 6.719305 27 C 8.703331 9.610438 9.367393 8.153323 7.070774 28 C 10.083438 10.991890 10.726398 9.491405 8.431875 29 C 10.839682 11.847089 11.707863 10.528272 9.388219 30 C 10.316901 11.423184 11.445984 10.361328 9.133633 31 C 8.963304 10.092330 10.174548 9.141109 7.882800 32 H 7.927703 8.366068 8.089273 7.331406 6.835803 33 H 9.088193 10.046047 10.105966 9.215023 8.166654 34 H 5.106418 5.996912 5.840254 4.727588 3.540153 35 H 6.797108 8.065537 8.393975 7.543046 6.170791 36 H 2.929191 4.246255 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683165 7.416192 6.434538 42 H 11.916418 12.913098 12.745510 11.545503 10.426888 43 H 11.040937 12.199303 12.305700 11.267745 10.007566 44 H 7.077504 8.229753 8.540664 7.772405 6.543813 45 H 5.410132 6.503497 6.798474 6.086540 4.904983 46 H 6.455411 7.445012 7.325289 6.172173 4.940584 47 H 6.782292 7.941026 8.096730 7.135082 5.821137 48 H 7.837367 8.942395 8.944936 7.837955 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628189 5.615828 6.433759 7.194010 7.204618 33 H 3.163578 3.684484 4.089132 4.080301 3.605668 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093915 36 H 7.308991 8.319236 9.601310 10.029618 9.215261 37 H 8.331976 9.143335 10.509171 11.151474 10.504546 38 H 10.046898 10.631500 12.014690 12.839847 12.369461 39 H 8.150173 8.193465 9.479074 10.608542 10.582956 40 H 5.905587 6.140440 7.479522 8.485587 8.323445 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319657 3.649154 4.728180 5.434024 5.217845 47 H 4.008033 4.724401 5.634192 5.957528 5.405626 48 H 2.672063 3.194737 3.927610 4.237054 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469346 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019562 4.977580 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860478 8.791836 8.575390 5.232229 5.211303 37 H 9.129086 8.388849 9.262222 5.634254 6.806502 38 H 11.023203 9.118710 10.880971 7.019142 8.931715 39 H 9.438492 7.378055 9.491094 5.013353 8.081844 40 H 7.131138 6.475412 7.588308 2.757612 5.632767 41 H 3.363394 5.280716 4.246666 3.182435 4.521077 42 H 3.383813 7.972749 4.844661 6.933306 6.052138 43 H 2.132467 7.990575 4.104383 6.554245 4.562396 44 H 2.799279 5.158583 2.679478 3.644372 2.562171 45 H 4.098631 4.601350 3.784791 2.558895 3.028504 46 H 4.242480 7.413631 6.256984 2.654900 3.060090 47 H 4.429261 8.595242 6.840411 3.883512 2.514430 48 H 3.070034 7.888276 5.749645 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316925 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816243 10.101242 7.353694 5.458240 42 H 11.090895 12.233737 13.911038 11.584788 9.504012 43 H 9.722476 11.144743 13.113695 11.542229 9.239787 44 H 6.056788 7.088083 9.033728 8.287187 6.107809 45 H 4.864072 5.513241 7.319441 6.656418 4.598470 46 H 5.799442 6.885690 8.469042 6.399392 4.061744 47 H 5.351848 6.962862 8.869224 7.554740 5.163870 48 H 6.691994 8.110931 9.929674 8.105615 5.719797 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973428 4.512978 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490838 6.387821 6.051261 4.763354 4.411027 47 H 4.893580 6.870727 5.983908 4.909986 4.828808 48 H 3.557775 5.132187 4.545765 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597673266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000007 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. 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 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000636 0.000000209 2 9 0.000000341 0.000001078 0.000000623 3 9 -0.000000302 0.000000433 -0.000000045 4 8 -0.000000133 -0.000000007 -0.000000123 5 7 0.000000722 -0.000000190 0.000000388 6 7 0.000000645 -0.000000604 0.000000213 7 7 0.000001004 -0.000000442 0.000000441 8 7 -0.000000219 0.000000040 -0.000000106 9 7 -0.000000384 -0.000002073 -0.000000979 10 6 0.000000840 -0.000000730 0.000000320 11 6 0.000000731 -0.000000022 0.000000618 12 6 0.000000463 0.000000229 0.000000376 13 6 0.000000042 0.000000308 0.000000174 14 6 -0.000000140 0.000000670 0.000000097 15 6 -0.000000555 0.000000760 -0.000000098 16 6 -0.000000064 0.000000374 0.000000090 17 6 -0.000000055 0.000000160 -0.000000005 18 6 -0.000000176 -0.000000075 -0.000000153 19 6 -0.000000704 -0.000001546 -0.000001170 20 6 -0.000000251 -0.000000505 -0.000000383 21 6 -0.000000107 -0.000000739 -0.000000293 22 6 -0.000000069 -0.000001155 -0.000000554 23 6 -0.000000272 -0.000001339 -0.000000661 24 6 -0.000000476 -0.000001120 -0.000000572 25 6 -0.000000391 -0.000000716 -0.000000536 26 6 0.000000057 0.000000535 0.000000220 27 6 -0.000000150 0.000000391 0.000000062 28 6 -0.000000147 0.000000611 0.000000108 29 6 0.000000013 0.000000942 0.000000371 30 6 0.000000166 0.000001117 0.000000524 31 6 0.000000178 0.000000904 0.000000438 32 1 0.000000923 -0.000001075 0.000000227 33 1 0.000000874 0.000000217 0.000000689 34 1 -0.000000159 -0.000000127 -0.000000152 35 1 -0.000000003 0.000000890 0.000000326 36 1 -0.000000074 0.000000190 0.000000025 37 1 0.000000008 -0.000000536 -0.000000181 38 1 -0.000000105 -0.000001221 -0.000000543 39 1 -0.000000633 -0.000001256 -0.000000896 40 1 -0.000000498 -0.000000577 -0.000000563 41 1 -0.000000250 0.000000107 -0.000000126 42 1 -0.000000006 0.000001102 0.000000396 43 1 0.000000294 0.000001387 0.000000707 44 1 0.000000614 0.000000414 0.000000582 45 1 0.000000471 0.000000039 0.000000324 46 1 -0.000000697 0.000000541 -0.000000274 47 1 -0.000000694 0.000000992 -0.000000105 48 1 -0.000000575 0.000000986 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000594 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 0.000000050 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= -2.14D-11 DEPred=-2.41D-12 R= 8.88D+00 Trust test= 8.88D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00247 0.00305 0.00408 0.00797 Eigenvalues --- 0.00930 0.01037 0.01428 0.01533 0.01652 Eigenvalues --- 0.01819 0.01903 0.02056 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02225 0.02231 Eigenvalues --- 0.02238 0.02243 0.02262 0.02263 0.02269 Eigenvalues --- 0.02285 0.02297 0.02302 0.02338 0.02461 Eigenvalues --- 0.02517 0.02569 0.02993 0.03252 0.04381 Eigenvalues --- 0.04714 0.04959 0.05190 0.05460 0.05534 Eigenvalues --- 0.05611 0.05994 0.06732 0.06827 0.07172 Eigenvalues --- 0.07520 0.08487 0.08545 0.09551 0.12777 Eigenvalues --- 0.15366 0.15764 0.15852 0.15989 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16028 0.16128 0.16274 0.17309 0.17548 Eigenvalues --- 0.18845 0.19423 0.21118 0.22037 0.22260 Eigenvalues --- 0.22618 0.23024 0.23335 0.23422 0.23717 Eigenvalues --- 0.24191 0.24550 0.24832 0.24961 0.25002 Eigenvalues --- 0.25143 0.25339 0.25719 0.25860 0.26700 Eigenvalues --- 0.27988 0.29272 0.29592 0.30271 0.30871 Eigenvalues --- 0.32328 0.33165 0.34110 0.34562 0.34660 Eigenvalues --- 0.34713 0.34950 0.34959 0.35094 0.35502 Eigenvalues --- 0.35535 0.35573 0.35598 0.35608 0.35733 Eigenvalues --- 0.35838 0.35962 0.36048 0.36304 0.36383 Eigenvalues --- 0.39017 0.40553 0.40747 0.42505 0.42804 Eigenvalues --- 0.43306 0.43670 0.46072 0.46125 0.46850 Eigenvalues --- 0.47042 0.47264 0.47315 0.47628 0.48036 Eigenvalues --- 0.48342 0.48698 0.49849 0.51984 0.52278 Eigenvalues --- 0.52738 0.53474 0.54086 0.55939 0.60125 Eigenvalues --- 0.64527 0.67083 1.31354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.07951592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71204952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85696 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 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-0.00000 -0.00000 0.01483 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.342896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977923 7.926329 6.673175 2 9 0 -1.990479 10.818734 2.821800 3 9 0 2.366447 9.377808 -0.055869 4 8 0 1.084605 8.418737 4.468664 5 7 0 1.126073 11.196727 5.089680 6 7 0 2.141934 10.917822 5.937868 7 7 0 2.704321 12.620356 4.567918 8 7 0 -0.492106 7.381590 6.489924 9 7 0 3.768896 4.254908 11.990801 10 6 0 3.060183 11.794769 5.586245 11 6 0 1.482643 12.211048 4.283811 12 6 0 -0.101908 10.427894 5.115431 13 6 0 -0.055166 9.191372 4.179109 14 6 0 -1.350983 8.338853 4.373506 15 6 0 -1.368219 7.117364 3.443800 16 6 0 -1.477988 7.879374 5.803042 17 6 0 -2.193747 7.228884 8.033949 18 6 0 -0.874388 7.013011 7.765455 19 6 0 2.985244 4.722843 11.279152 20 6 0 0.121146 6.430270 8.682392 21 6 0 -0.114537 6.371604 10.060237 22 6 0 0.818068 5.810304 10.914306 23 6 0 2.013892 5.302303 10.397622 24 6 0 2.264608 5.362637 9.024224 25 6 0 1.322774 5.923109 8.178291 26 6 0 0.069149 9.649631 2.729423 27 6 0 1.178310 9.295768 1.965411 28 6 0 1.282381 9.735478 0.657620 29 6 0 0.319143 10.525769 0.057539 30 6 0 -0.792646 10.886071 0.808293 31 6 0 -0.894015 10.445786 2.114516 32 1 0 4.018003 11.845944 6.084859 33 1 0 0.829199 12.615857 3.524632 34 1 0 0.914566 7.975089 5.322562 35 1 0 -2.207738 8.974038 4.140230 36 1 0 -2.744010 7.003131 8.934561 37 1 0 -1.027739 6.782277 10.475230 38 1 0 0.628638 5.770909 11.980536 39 1 0 3.192066 4.968692 8.625254 40 1 0 1.511745 5.964592 7.112892 41 1 0 1.953699 8.678704 2.398007 42 1 0 0.439306 10.848536 -0.969351 43 1 0 -1.581443 11.502840 0.394779 44 1 0 -0.929501 11.081270 4.840484 45 1 0 -0.240676 10.104562 6.146330 46 1 0 -0.485675 6.499246 3.616733 47 1 0 -2.258832 6.512994 3.627380 48 1 0 -1.376681 7.427174 2.397508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916721 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648276 4.234181 4.799410 0.000000 5 N 5.481399 3.872861 5.596755 2.846859 0.000000 6 N 5.975169 5.176537 6.192490 3.085763 1.352473 7 N 7.665108 5.323149 5.657533 4.504101 2.188566 8 N 2.551392 5.245399 7.416442 2.765354 4.374295 9 N 9.342164 12.661942 13.165607 9.006966 10.138976 10 C 7.252928 5.839862 6.177088 4.068106 2.084469 11 C 6.630575 4.017286 5.257488 3.817620 1.343657 12 C 4.117749 2.996698 5.825616 2.421329 1.449036 13 C 4.045146 2.869848 4.882008 1.407084 2.499182 14 C 2.847031 2.994421 5.875209 2.438755 3.849176 15 C 3.697896 3.804501 5.595089 2.959775 5.056838 16 C 1.734687 4.217853 7.166019 2.939109 4.277248 17 C 1.718449 6.332049 9.531967 4.987444 5.952621 18 C 2.540095 6.337895 8.790244 4.084428 5.353979 19 C 8.187594 11.551818 12.269242 7.978396 9.147527 20 C 3.984893 7.619982 9.491394 4.757916 6.052815 21 C 4.699823 8.700063 10.841040 6.074075 7.037568 22 C 6.072421 9.922750 11.639128 6.958539 7.939439 23 C 6.758345 10.191127 11.225396 6.762269 7.981648 24 C 6.291587 9.292191 9.928749 5.611174 7.128359 25 C 4.977374 7.977267 8.990305 4.477300 6.114675 26 C 5.273291 2.370106 3.620679 2.360341 3.013537 27 C 6.427494 3.618570 2.346055 2.654099 3.657517 28 C 7.590132 4.070471 1.346177 4.036951 4.669350 29 C 7.835456 3.614045 2.349921 4.948084 5.140405 30 C 6.923319 2.343832 3.605760 4.796887 4.701942 31 C 5.609965 1.357046 4.059773 3.683188 3.673727 32 H 8.040676 6.914085 6.821134 4.791937 3.126519 33 H 6.811694 3.416754 5.066367 4.309553 2.133411 34 H 4.120437 4.772778 5.744832 0.977179 3.236961 35 H 2.847224 2.277798 6.220406 3.354959 4.117778 36 H 2.453748 7.245170 10.610547 6.050328 6.880908 37 H 4.423539 8.706024 11.364917 6.574104 7.289062 38 H 6.769136 10.780666 12.684824 7.977915 8.784694 39 H 7.115264 9.734569 9.771583 5.798400 7.453658 40 H 4.919236 7.364900 7.985719 3.632798 5.622932 41 H 6.569933 4.507313 2.584688 2.260648 3.777632 42 H 8.867071 4.503062 2.590630 5.991022 6.107761 43 H 7.359337 2.554553 4.506072 5.763336 5.428300 44 H 4.184309 2.295579 6.143234 3.359159 2.073840 45 H 3.537624 3.824180 6.767018 2.722671 2.043853 46 H 4.194008 4.642664 5.468887 2.622215 5.180118 47 H 3.433872 4.388664 6.570136 3.939313 5.960978 48 H 4.592870 3.472672 4.882115 3.366128 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443858 6.430857 0.000000 9 N 9.147646 11.234466 7.628363 0.000000 10 C 1.317518 1.358389 5.736858 9.918170 0.000000 11 C 2.200682 1.319373 5.664824 11.310384 2.087643 12 C 2.439520 3.602996 3.364736 10.017963 3.476899 13 C 3.301683 4.418582 2.967507 10.000733 4.296871 14 C 4.615060 5.900386 2.476539 10.045643 5.733452 15 C 5.743260 6.937733 3.180607 10.374721 6.788146 16 C 4.728021 6.441595 1.300600 8.885657 5.997692 17 C 6.066296 8.066747 2.302805 7.749472 7.378505 18 C 5.261732 7.380631 1.381655 6.857168 6.564679 19 C 8.223032 10.367752 6.488267 1.157375 9.078928 20 C 5.635080 7.868854 2.467388 5.383665 6.855794 21 C 6.538631 8.783987 3.729580 4.825819 7.714024 22 C 7.252882 9.497968 4.874490 3.505065 8.320404 23 C 7.172158 9.381686 5.086606 2.591388 8.148385 24 C 6.356157 8.527983 4.254212 3.505785 7.336549 25 C 5.535131 7.732825 2.876029 4.827177 6.649337 26 C 4.024781 4.376002 4.427232 11.338619 4.659327 27 C 4.397732 4.489391 5.188987 11.516503 4.785069 28 C 5.478849 5.063088 6.534934 12.832006 5.629618 29 C 6.168836 5.515422 7.205523 13.914999 6.300020 30 C 5.909764 5.419529 6.682263 13.777825 6.204744 31 C 4.904878 4.867849 5.356773 12.554310 5.432158 32 H 2.098250 2.150950 6.358901 9.621124 1.081043 33 H 3.229598 2.145821 6.159250 12.256562 3.146700 34 H 3.247262 5.034998 1.921901 8.151831 4.388981 35 H 5.092096 6.132444 3.316676 10.937175 6.148046 36 H 6.940996 8.961311 3.345228 7.701381 8.237698 37 H 6.909213 9.105371 4.065556 5.629587 8.107919 38 H 8.080509 10.303897 5.830711 3.487059 9.115166 39 H 6.611881 8.674550 4.894368 3.488427 7.473171 40 H 5.129553 7.224841 2.532073 5.640189 6.222481 41 H 4.192815 4.561640 4.940471 10.718517 4.593368 42 H 7.114311 6.239470 8.278166 14.917360 7.123215 43 H 6.703105 6.085367 7.437886 14.684221 6.970024 44 H 3.265682 3.955722 4.074260 10.945372 4.121021 45 H 2.526198 4.182536 2.756057 9.189829 3.750488 46 H 5.640551 6.967697 3.005628 9.657299 6.670430 47 H 6.641356 7.925741 3.474182 10.553637 7.747659 48 H 6.090930 6.952294 4.187173 11.338937 6.994976 11 12 13 14 15 11 C 0.000000 12 C 2.526268 0.000000 13 C 3.390318 1.551731 0.000000 14 C 4.799101 2.544550 1.563241 0.000000 15 C 5.897342 3.918865 2.562479 1.535150 0.000000 16 C 5.462307 2.976803 2.526445 1.506925 2.481679 17 C 7.238876 4.809075 4.825420 3.916775 4.665126 18 C 6.685583 4.390988 4.275309 3.672917 4.351030 19 C 10.356921 8.948160 8.923142 8.919996 9.277884 20 C 7.390439 5.362272 5.285294 4.937241 5.489368 21 C 8.367627 6.395683 6.522445 6.143108 6.775332 22 C 9.239840 7.469634 7.586636 7.340327 7.892827 23 C 9.240761 7.658317 7.620746 7.538766 7.942844 24 C 8.365627 6.821721 6.596643 6.599964 6.886046 25 C 7.398020 5.630623 5.345440 5.240342 5.575222 26 C 3.312845 2.515550 1.525465 2.537307 2.998122 27 C 3.737172 3.583754 2.536300 3.621040 3.662771 28 C 4.395203 4.718874 3.806043 4.763714 4.652203 29 C 4.696304 5.076331 4.348339 5.118544 5.092266 30 C 4.360244 4.386170 3.844253 4.417104 4.634688 31 C 3.670217 3.103747 2.557296 3.122663 3.615280 32 H 3.131313 4.463667 5.222006 6.637351 7.638459 33 H 1.080377 2.860907 3.596879 4.875095 5.921875 34 H 4.398302 2.663151 1.930598 2.483091 3.078400 35 H 4.910983 2.738473 2.163865 1.091745 2.153379 36 H 8.161891 5.770222 5.884948 4.952565 5.661653 37 H 8.608556 6.547911 6.811078 6.305431 7.047640 38 H 10.071956 8.327717 8.545726 8.269229 8.869964 39 H 8.615217 7.278187 6.938570 7.076343 7.229140 40 H 6.857314 5.149252 4.634049 4.619152 4.804719 41 H 4.031823 3.830089 2.733257 3.865103 3.816623 42 H 5.526364 6.123269 5.431144 6.168449 6.055137 43 H 5.001475 5.062518 4.689729 5.088634 5.345502 44 H 2.721162 1.089681 2.184855 2.813639 4.225606 45 H 3.297891 1.089290 2.176761 2.737411 4.183106 46 H 6.078153 4.222280 2.783729 2.169243 1.091266 47 H 6.848164 4.710951 3.512017 2.171326 1.091859 48 H 5.883819 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737694 6.605568 5.699797 0.000000 20 C 3.598304 2.533178 1.473583 4.226290 0.000000 21 C 4.717635 3.027191 2.500960 3.716559 1.399087 22 C 5.973102 4.402255 3.771760 2.452006 2.418987 23 C 6.320181 5.196430 4.265792 1.434013 2.792277 24 C 5.542292 4.933603 3.763180 2.452214 2.418908 25 C 4.160896 3.753904 2.487135 3.717497 1.398299 26 C 3.869700 6.254495 5.762261 10.289544 6.767927 27 C 4.877449 7.243613 6.562398 10.531972 7.378788 28 C 6.126999 8.530926 7.911055 11.867737 8.756131 29 C 6.576008 8.989281 8.554294 12.911492 9.549890 30 C 5.870046 8.218771 7.963001 12.723864 9.093438 31 C 4.531304 6.861301 6.611917 11.480038 7.764787 32 H 6.783732 7.981355 7.079346 8.876139 7.159763 33 H 5.740082 7.647982 7.230400 11.273011 8.084883 34 H 2.442200 4.191664 3.177055 7.095476 3.782121 35 H 2.120322 4.266943 4.331940 9.798159 5.703130 36 H 3.489560 1.079285 2.205084 6.597058 2.932725 37 H 4.820342 2.742059 2.723901 4.581657 2.158266 38 H 6.858931 5.066271 4.644224 2.672821 3.401479 39 H 6.184364 5.870697 4.631904 2.673274 3.401474 40 H 3.784258 4.022120 2.686755 4.590300 2.148011 41 H 4.899967 7.146127 6.291432 9.776894 6.921503 42 H 7.639191 10.054564 9.629843 13.929528 10.619720 43 H 6.510723 8.774881 8.659409 13.612221 9.864802 44 H 3.388140 5.161144 5.010910 9.859577 6.123391 45 H 2.569096 3.955644 3.546949 8.106499 4.479169 46 H 2.769366 4.791834 4.198446 8.597415 5.102342 47 H 2.685185 4.464817 4.392081 9.447465 5.587870 48 H 3.436919 5.698805 5.407281 10.257846 6.537360 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032437 9.071583 9.026769 7.926088 6.719279 27 C 8.703356 9.610461 9.367398 8.153306 7.070755 28 C 10.083463 10.991914 10.726405 9.491394 8.431861 29 C 10.839702 11.847106 11.707864 10.528257 9.388203 30 C 10.316914 11.423192 11.445975 10.361305 9.133612 31 C 8.963316 10.092335 10.174536 9.141081 7.882774 32 H 7.927795 8.366128 8.089229 7.331271 6.835693 33 H 9.088206 10.046042 10.105917 9.214940 8.166581 34 H 5.106446 5.996933 5.840251 4.727560 3.540119 35 H 6.797105 8.065532 8.393970 7.543042 6.170787 36 H 2.929181 4.246248 5.260323 5.271196 4.275175 37 H 1.083886 2.131788 3.383469 3.867860 3.396911 38 H 2.144922 1.083644 2.155026 3.403361 3.868082 39 H 3.867940 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388248 2.140640 1.082823 41 H 8.264992 9.057854 8.683176 7.416179 6.434521 42 H 11.916438 12.913115 12.745513 11.545491 10.426874 43 H 11.040946 12.199306 12.305688 11.267720 10.007544 44 H 7.077496 8.229726 8.540597 7.772308 6.543723 45 H 5.410135 6.503475 6.798401 6.086425 4.904874 46 H 6.455446 7.445062 7.325364 6.172267 4.940671 47 H 6.782304 7.941057 8.096797 7.135177 5.821225 48 H 7.837389 8.942429 8.944992 7.838027 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628160 5.615791 6.433709 7.193956 7.204571 33 H 3.163626 3.684568 4.089219 4.080363 3.605695 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762430 4.037161 4.988917 5.045925 4.093917 36 H 7.309006 8.319245 9.601317 10.029626 9.215274 37 H 8.332012 9.143376 10.509211 11.151507 10.504574 38 H 10.046921 10.631534 12.014725 12.839873 12.369477 39 H 8.150130 8.193431 9.479046 10.608511 10.582919 40 H 5.905540 6.140398 7.479487 8.485555 8.323410 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143994 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987095 4.919342 4.974360 4.039232 45 H 3.460955 4.488625 5.708052 6.128963 5.423105 46 H 3.319650 3.649143 4.728167 5.434011 5.217835 47 H 4.008032 4.724396 5.634187 5.957523 5.405623 48 H 2.672061 3.194735 3.927606 4.237046 3.851061 31 32 33 34 35 31 C 0.000000 32 H 6.469311 0.000000 33 H 3.109196 4.161250 0.000000 34 H 4.434734 5.019555 4.977607 0.000000 35 H 2.827619 7.126659 4.781715 3.484908 0.000000 36 H 7.860494 8.791954 8.575421 5.232248 5.211302 37 H 9.129114 8.389017 9.262273 5.634300 6.806500 38 H 11.023216 9.118819 10.880986 7.019173 8.931711 39 H 9.438449 7.377830 9.490976 5.013303 8.081838 40 H 7.131097 6.475221 7.588202 2.757536 5.632765 41 H 3.363394 5.280685 4.246759 3.182435 4.521075 42 H 3.383812 7.972689 4.844721 6.933306 6.052140 43 H 2.132467 7.990527 4.104385 6.554245 4.562400 44 H 2.799286 5.158584 2.679450 3.644357 2.562161 45 H 4.098635 4.601362 3.784777 2.558873 3.028507 46 H 4.242472 7.413632 6.257021 2.654927 3.060089 47 H 4.429259 8.595244 6.840427 3.883532 2.514431 48 H 3.070027 7.888264 5.749674 3.755791 2.473969 36 37 38 39 40 36 H 0.000000 37 H 2.316900 0.000000 38 H 4.708619 2.456093 0.000000 39 H 6.282644 4.951591 4.297980 0.000000 40 H 4.744312 4.292191 4.950894 2.470330 0.000000 41 H 8.222078 8.816289 10.101284 7.353662 5.458193 42 H 11.090902 12.233770 13.911065 11.584761 9.503983 43 H 9.722490 11.144766 13.113705 11.542192 9.239754 44 H 6.056825 7.088114 9.033719 8.287062 6.107693 45 H 4.864133 5.513295 7.319441 6.656271 4.598323 46 H 5.799420 6.885704 8.469083 6.399504 4.061856 47 H 5.351804 6.962842 8.869239 7.554859 5.163990 48 H 6.691970 8.110934 9.929701 8.105702 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973439 4.512986 0.000000 45 H 4.571464 7.186709 6.069034 1.770218 0.000000 46 H 3.490827 6.387807 6.051252 4.763348 4.411031 47 H 4.893575 6.870721 5.983906 4.909979 4.828813 48 H 3.557775 5.132180 4.545757 4.418203 4.744743 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.772415 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299612 0.0724512 0.0654825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594599296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000033 -0.000034 0.000035 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 1954. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000000747 0.000000190 2 9 0.000000542 0.000000957 0.000000552 3 9 -0.000000212 0.000000437 -0.000000138 4 8 -0.000000017 -0.000000257 0.000000209 5 7 0.000000465 0.000000555 -0.000000058 6 7 0.000000698 -0.000000010 0.000000756 7 7 0.000000698 -0.000000102 0.000000651 8 7 -0.000000297 -0.000000023 -0.000000046 9 7 -0.000000789 -0.000001859 -0.000001383 10 6 0.000001065 -0.000001558 0.000000173 11 6 0.000001125 -0.000000518 0.000000539 12 6 0.000000300 -0.000000680 0.000000300 13 6 0.000000004 0.000001102 -0.000000102 14 6 -0.000000277 0.000000116 0.000000354 15 6 -0.000000327 0.000001036 0.000000038 16 6 -0.000000159 0.000000557 0.000000018 17 6 -0.000000380 0.000000363 -0.000000037 18 6 0.000000075 -0.000000101 -0.000000514 19 6 0.000000199 -0.000002079 -0.000000322 20 6 -0.000000186 -0.000000550 -0.000000038 21 6 -0.000000163 -0.000000616 -0.000000601 22 6 -0.000000044 -0.000001084 -0.000000619 23 6 -0.000000726 -0.000001117 -0.000000797 24 6 -0.000000574 -0.000001073 -0.000000930 25 6 -0.000000315 -0.000000839 -0.000000539 26 6 -0.000000222 0.000000508 0.000000352 27 6 0.000000116 0.000000380 -0.000000147 28 6 -0.000000297 0.000000541 0.000000553 29 6 -0.000000028 0.000001047 0.000000161 30 6 0.000000340 0.000001056 0.000000397 31 6 -0.000000045 0.000000968 0.000000856 32 1 0.000000947 -0.000000914 0.000000207 33 1 0.000000860 0.000000232 0.000000637 34 1 -0.000000083 -0.000000158 -0.000000176 35 1 -0.000000145 0.000000924 0.000000263 36 1 0.000000017 0.000000148 0.000000040 37 1 0.000000020 -0.000000488 -0.000000153 38 1 -0.000000071 -0.000001207 -0.000000443 39 1 -0.000000603 -0.000001372 -0.000000882 40 1 -0.000000560 -0.000000595 -0.000000584 41 1 -0.000000254 0.000000180 -0.000000186 42 1 -0.000000057 0.000001102 0.000000440 43 1 0.000000260 0.000001370 0.000000677 44 1 0.000000542 0.000000551 0.000000444 45 1 0.000000576 -0.000000002 0.000000394 46 1 -0.000000783 0.000000492 -0.000000346 47 1 -0.000000767 0.000000901 -0.000000118 48 1 -0.000000559 0.000000931 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 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 0.000000475 RMS 0.000000139 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 17 55 DE= 5.00D-11 DEPred=-4.34D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00291 0.00303 0.00401 0.00758 Eigenvalues --- 0.00889 0.01023 0.01392 0.01533 0.01646 Eigenvalues --- 0.01819 0.01904 0.02061 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02270 Eigenvalues --- 0.02286 0.02297 0.02303 0.02334 0.02464 Eigenvalues --- 0.02517 0.02560 0.02994 0.03254 0.04360 Eigenvalues --- 0.04707 0.04926 0.05189 0.05447 0.05535 Eigenvalues --- 0.05610 0.06000 0.06729 0.06836 0.07132 Eigenvalues --- 0.07329 0.08449 0.08545 0.09525 0.12806 Eigenvalues --- 0.15262 0.15712 0.15847 0.15989 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16030 0.16144 0.16282 0.17291 0.17446 Eigenvalues --- 0.18850 0.19376 0.21005 0.22033 0.22074 Eigenvalues --- 0.22658 0.23033 0.23230 0.23414 0.23715 Eigenvalues --- 0.24181 0.24534 0.24813 0.24957 0.25002 Eigenvalues --- 0.25056 0.25297 0.25715 0.25855 0.26476 Eigenvalues --- 0.27984 0.29208 0.29587 0.30211 0.31031 Eigenvalues --- 0.32352 0.33161 0.34054 0.34553 0.34670 Eigenvalues --- 0.34709 0.34939 0.34988 0.35138 0.35499 Eigenvalues --- 0.35534 0.35569 0.35596 0.35604 0.35733 Eigenvalues --- 0.35847 0.35956 0.36056 0.36284 0.36352 Eigenvalues --- 0.38899 0.40493 0.40862 0.42461 0.42791 Eigenvalues --- 0.43111 0.43601 0.45905 0.46114 0.46924 Eigenvalues --- 0.47012 0.47271 0.47306 0.47547 0.48134 Eigenvalues --- 0.48309 0.48683 0.49737 0.51937 0.52272 Eigenvalues --- 0.52754 0.53721 0.54182 0.55804 0.60101 Eigenvalues --- 0.64233 0.67059 1.31558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.24789697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29221 0.70779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84768 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 0.00000 -0.00000 0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85696 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 0.00000 -0.00000 1.94757 A28 1.93277 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14179 0.00000 0.00000 -0.00000 0.00000 2.14180 A41 2.15774 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24528 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A52 2.09798 0.00000 -0.00000 0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A54 2.08952 0.00000 -0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 0.00000 2.09548 A60 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 -0.00000 0.00000 2.09947 A63 2.10732 0.00000 -0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 -0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 -0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06813 0.00000 0.00000 -0.00000 0.00000 2.06813 A73 2.07459 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.062738D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977901 7.926393 6.673198 2 9 0 -1.990495 10.818705 2.821778 3 9 0 2.366473 9.377828 -0.055851 4 8 0 1.084613 8.418767 4.468681 5 7 0 1.126041 11.196755 5.089682 6 7 0 2.141883 10.917879 5.937903 7 7 0 2.704297 12.620373 4.567916 8 7 0 -0.492103 7.381583 6.489922 9 7 0 3.768881 4.254825 11.990767 10 6 0 3.060138 11.794816 5.586274 11 6 0 1.482628 12.211053 4.283792 12 6 0 -0.101934 10.427910 5.115423 13 6 0 -0.055167 9.191383 4.179110 14 6 0 -1.350973 8.338845 4.373506 15 6 0 -1.368183 7.117347 3.443814 16 6 0 -1.477981 7.879384 5.803046 17 6 0 -2.193727 7.228944 8.033971 18 6 0 -0.874378 7.013030 7.765462 19 6 0 2.985233 4.722778 11.279127 20 6 0 0.121151 6.430269 8.682392 21 6 0 -0.114503 6.371648 10.060243 22 6 0 0.818097 5.810327 10.914304 23 6 0 2.013886 5.302261 10.397605 24 6 0 2.264573 5.362550 9.024199 25 6 0 1.322745 5.923044 8.178275 26 6 0 0.069151 9.649633 2.729423 27 6 0 1.178323 9.295782 1.965420 28 6 0 1.282396 9.735485 0.657628 29 6 0 0.319151 10.525757 0.057535 30 6 0 -0.792650 10.886047 0.808279 31 6 0 -0.894020 10.445768 2.114504 32 1 0 4.017946 11.846010 6.084909 33 1 0 0.829200 12.615839 3.524585 34 1 0 0.914569 7.975108 5.322572 35 1 0 -2.207736 8.974015 4.140216 36 1 0 -2.743984 7.003216 8.934594 37 1 0 -1.027677 6.782372 10.475247 38 1 0 0.628690 5.770967 11.980540 39 1 0 3.192005 4.968554 8.625218 40 1 0 1.511693 5.964494 7.112871 41 1 0 1.953719 8.678733 2.398026 42 1 0 0.439315 10.848520 -0.969357 43 1 0 -1.581453 11.502801 0.394755 44 1 0 -0.929530 11.081275 4.840462 45 1 0 -0.240708 10.104585 6.146323 46 1 0 -0.485632 6.499242 3.616763 47 1 0 -2.258789 6.512966 3.627390 48 1 0 -1.376637 7.427144 2.397518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916694 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648264 4.234180 4.799412 0.000000 5 N 5.481344 3.872868 5.596756 2.846854 0.000000 6 N 5.975102 5.176545 6.192518 3.085772 1.352474 7 N 7.665053 5.323164 5.657513 4.504078 2.188566 8 N 2.551392 5.245405 7.416441 2.765357 4.374311 9 N 9.342164 12.661963 13.165597 9.006969 10.139033 10 C 7.252863 5.839874 6.177102 4.068098 2.084469 11 C 6.630527 4.017300 5.257456 3.817595 1.343656 12 C 4.117699 2.996697 5.825615 2.421327 1.449036 13 C 4.045127 2.869847 4.882008 1.407085 2.499181 14 C 2.847033 2.994420 5.875211 2.438756 3.849176 15 C 3.697928 3.804504 5.595095 2.959773 5.056837 16 C 1.734686 4.217848 7.166020 2.939107 4.277238 17 C 1.718449 6.332033 9.531965 4.987433 5.952581 18 C 2.540095 6.337893 8.790241 4.084423 5.353973 19 C 8.187594 11.551837 12.269233 7.978400 9.147579 20 C 3.984893 7.619988 9.491389 4.757914 6.052830 21 C 4.699825 8.700060 10.841021 6.074055 7.037549 22 C 6.072423 9.922753 11.639108 6.958523 7.939437 23 C 6.758345 10.191142 11.225387 6.762270 7.981690 24 C 6.291585 9.292215 9.928754 5.611195 7.128438 25 C 4.977371 7.977288 8.990314 4.477324 6.114747 26 C 5.273277 2.370106 3.620679 2.360342 3.013541 27 C 6.427488 3.618570 2.346055 2.654101 3.657518 28 C 7.590127 4.070470 1.346178 4.036953 4.669353 29 C 7.835448 3.614045 2.349921 4.948086 5.140410 30 C 6.923305 2.343832 3.605760 4.796888 4.701949 31 C 5.609947 1.357046 4.059773 3.683188 3.673733 32 H 8.040608 6.914098 6.821161 4.791934 3.126520 33 H 6.811658 3.416769 5.066305 4.309520 2.133411 34 H 4.120423 4.772778 5.744832 0.977179 3.236969 35 H 2.847221 2.277796 6.220405 3.354960 4.117782 36 H 2.453749 7.245151 10.610545 6.050316 6.880858 37 H 4.423544 8.706009 11.364888 6.574070 7.289005 38 H 6.769139 10.780664 12.684796 7.977891 8.784672 39 H 7.115261 9.734603 9.771600 5.798437 7.453772 40 H 4.919229 7.364928 7.985742 3.632849 5.623040 41 H 6.569931 4.507313 2.584688 2.260651 3.777631 42 H 8.867065 4.503062 2.590631 5.991023 6.107766 43 H 7.359321 2.554553 4.506071 5.763337 5.428308 44 H 4.184260 2.295577 6.143229 3.359159 2.073842 45 H 3.537562 3.824176 6.767019 2.722672 2.043851 46 H 4.194039 4.642669 5.468900 2.622215 5.180117 47 H 3.433925 4.388665 6.570141 3.939313 5.960977 48 H 4.592900 3.472679 4.882117 3.366123 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443871 6.430863 0.000000 9 N 9.147709 11.234521 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918231 0.000000 11 C 2.200682 1.319373 5.664834 11.310437 2.087643 12 C 2.439519 3.602997 3.364757 10.018011 3.476899 13 C 3.301691 4.418572 2.967514 10.000747 4.296871 14 C 4.615062 5.900381 2.476536 10.045636 5.733449 15 C 5.743264 6.937723 3.180584 10.374675 6.788143 16 C 4.728007 6.441581 1.300600 8.885656 5.997676 17 C 6.066239 8.066702 2.302805 7.749472 7.378448 18 C 5.261715 7.380617 1.381654 6.857168 6.564659 19 C 8.223089 10.367801 6.488266 1.157375 9.078981 20 C 5.635088 7.868859 2.467388 5.383664 6.855796 21 C 6.538592 8.783955 3.729577 4.825820 7.713981 22 C 7.252866 9.497954 4.874487 3.505066 8.320382 23 C 7.172203 9.381722 5.086605 2.591389 8.148424 24 C 6.356253 8.528061 4.254212 3.505784 7.336640 25 C 5.535217 7.732891 2.876029 4.827176 6.649414 26 C 4.024799 4.375997 4.427235 11.338627 4.659336 27 C 4.397756 4.489375 5.188988 11.516502 4.785079 28 C 5.478875 5.063075 6.534933 12.832002 5.629633 29 C 6.168860 5.515422 7.205523 13.915002 6.300038 30 C 5.909783 5.419538 6.682265 13.777835 6.204762 31 C 4.904893 4.867856 5.356777 12.554323 5.432172 32 H 2.098250 2.150949 6.358906 9.621190 1.081043 33 H 3.229598 2.145821 6.159261 12.256611 3.146701 34 H 3.247280 5.034990 1.921901 8.151836 4.388983 35 H 5.092099 6.132449 3.316679 10.937178 6.148049 36 H 6.940925 8.961255 3.345228 7.701381 8.237627 37 H 6.909126 9.105298 4.065552 5.629588 8.107828 38 H 8.080465 10.303859 5.830707 3.487060 9.115115 39 H 6.612026 8.674670 4.894369 3.488426 7.473314 40 H 5.129689 7.224945 2.532075 5.640190 6.222607 41 H 4.192840 4.561614 4.940472 10.718511 4.593372 42 H 7.114336 6.239471 8.278166 14.917360 7.123236 43 H 6.703122 6.085384 7.437888 14.684234 6.970044 44 H 3.265678 3.955730 4.074284 10.945427 4.121023 45 H 2.526188 4.182537 2.756085 9.189887 3.750482 46 H 5.640556 6.967682 3.005596 9.657237 6.670425 47 H 6.641358 7.925732 3.474157 10.553582 7.747655 48 H 6.090939 6.952286 4.187153 11.338889 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390306 1.551730 0.000000 14 C 4.799097 2.544550 1.563242 0.000000 15 C 5.897332 3.918864 2.562479 1.535149 0.000000 16 C 5.462297 2.976796 2.526442 1.506924 2.481680 17 C 7.238842 4.809044 4.825408 3.916774 4.665139 18 C 6.685577 4.390989 4.275307 3.672914 4.351020 19 C 10.356968 8.948205 8.923155 8.919991 9.277840 20 C 7.390450 5.362291 5.285299 4.937237 5.489344 21 C 8.367608 6.395676 6.522435 6.143103 6.775317 22 C 9.239837 7.469642 7.586631 7.340321 7.892804 23 C 9.240798 7.658356 7.620757 7.538760 7.942804 24 C 8.365697 6.821786 6.596670 6.599959 6.885995 25 C 7.398082 5.630683 5.345466 5.240338 5.575175 26 C 3.312831 2.515549 1.525465 2.537307 2.998125 27 C 3.737144 3.583753 2.536301 3.621042 3.662775 28 C 4.395178 4.718872 3.806042 4.763715 4.652209 29 C 4.696291 5.076329 4.348339 5.118545 5.092272 30 C 4.360243 4.386168 3.844252 4.417104 4.634694 31 C 3.670217 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222008 6.637349 7.638457 33 H 1.080377 2.860910 3.596860 4.875089 5.921860 34 H 4.398293 2.663161 1.930601 2.483086 3.078383 35 H 4.910989 2.738475 2.163866 1.091745 2.153379 36 H 8.161848 5.770184 5.884933 4.952566 5.661671 37 H 8.608503 6.547875 6.811054 6.305425 7.047639 38 H 10.071934 8.327711 8.545713 8.269222 8.869946 39 H 8.615320 7.278273 6.938609 7.076339 7.229078 40 H 6.857407 5.149337 4.634093 4.619148 4.804658 41 H 4.031789 3.830089 2.733258 3.865106 3.816626 42 H 5.526352 6.123268 5.431144 6.168450 6.055144 43 H 5.001482 5.062517 4.689727 5.088634 5.345507 44 H 2.721173 1.089682 2.184854 2.813643 4.225609 45 H 3.297895 1.089290 2.176761 2.737409 4.183103 46 H 6.078138 4.222279 2.783732 2.169244 1.091266 47 H 6.848157 4.710951 3.512017 2.171325 1.091859 48 H 5.883809 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717634 3.027195 2.500960 3.716559 1.399087 22 C 5.973100 4.402258 3.771760 2.452007 2.418986 23 C 6.320180 5.196430 4.265792 1.434014 2.792276 24 C 5.542291 4.933601 3.763179 2.452215 2.418908 25 C 4.160895 3.753901 2.487134 3.717497 1.398299 26 C 3.869698 6.254485 5.762258 10.289552 6.767928 27 C 4.877449 7.243607 6.562394 10.531971 7.378786 28 C 6.126999 8.530921 7.911051 11.867734 8.756128 29 C 6.576007 8.989275 8.554291 12.911494 9.549889 30 C 5.870043 8.218762 7.962998 12.723873 9.093440 31 C 4.531300 6.861289 6.611914 11.480050 7.764790 32 H 6.783715 7.981292 7.079321 8.876195 7.159761 33 H 5.740076 7.647960 7.230400 11.273056 8.084898 34 H 2.442194 4.191652 3.177048 7.095480 3.782119 35 H 2.120322 4.266943 4.331942 9.798163 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742067 2.723901 4.581658 2.158266 38 H 6.858930 5.066275 4.644224 2.672822 3.401479 39 H 6.184363 5.870694 4.631904 2.673274 3.401474 40 H 3.784256 4.022114 2.686753 4.590301 2.148011 41 H 4.899968 7.146123 6.291429 9.776889 6.921499 42 H 7.639190 10.054558 9.629840 13.929528 10.619718 43 H 6.510719 8.774870 8.659406 13.612233 9.864804 44 H 3.388137 5.161119 5.010917 9.859628 6.123415 45 H 2.569086 3.955605 3.546951 8.106554 4.479195 46 H 2.769365 4.791845 4.198429 8.597357 5.102307 47 H 2.685189 4.464842 4.392072 9.447413 5.587844 48 H 3.436919 5.698817 5.407271 10.257801 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032425 9.071575 9.026775 7.926107 6.719297 27 C 8.703340 9.610446 9.367396 8.153319 7.070770 28 C 10.083447 10.991899 10.726402 9.491403 8.431872 29 C 10.839689 11.847095 11.707865 10.528269 9.388216 30 C 10.316905 11.423186 11.445981 10.361322 9.133627 31 C 8.963308 10.092331 10.174544 9.141100 7.882792 32 H 7.927740 8.366096 8.089268 7.331371 6.835775 33 H 9.088197 10.046047 10.105954 9.215001 8.166634 34 H 5.106428 5.996920 5.840254 4.727580 3.540143 35 H 6.797107 8.065535 8.393974 7.543045 6.170790 36 H 2.929187 4.246253 5.260322 5.271192 4.275170 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264972 9.057836 8.683171 7.416190 6.434535 42 H 11.916425 12.913104 12.745512 11.545501 10.426885 43 H 11.040939 12.199304 12.305697 11.267737 10.007559 44 H 7.077498 8.229742 8.540641 7.772373 6.543783 45 H 5.410131 6.503489 6.798449 6.086502 4.904947 46 H 6.455420 7.445026 7.325310 6.172201 4.940610 47 H 6.782295 7.941035 8.096751 7.135111 5.821164 48 H 7.837373 8.942405 8.944952 7.837976 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628175 5.615809 6.433734 7.193984 7.204595 33 H 3.163595 3.684516 4.089164 4.080322 3.605676 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762429 4.037161 4.988915 5.045923 4.093915 36 H 7.308994 8.319238 9.601312 10.029619 9.215263 37 H 8.331988 9.143348 10.509184 11.151484 10.504555 38 H 10.046905 10.631512 12.014702 12.839856 12.369466 39 H 8.150161 8.193456 9.479068 10.608534 10.582946 40 H 5.905573 6.140429 7.479512 8.485579 8.323435 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987091 4.919336 4.974354 4.039227 45 H 3.460954 4.488626 5.708052 6.128962 5.423103 46 H 3.319657 3.649153 4.728179 5.434023 5.217845 47 H 4.008033 4.724400 5.634191 5.957527 5.405626 48 H 2.672063 3.194736 3.927609 4.237053 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469329 0.000000 33 H 3.109184 4.161249 0.000000 34 H 4.434734 5.019561 4.977593 0.000000 35 H 2.827616 7.126662 4.781722 3.484906 0.000000 36 H 7.860480 8.791875 8.575393 5.232235 5.211302 37 H 9.129094 8.388910 9.262237 5.634270 6.806502 38 H 11.023207 9.118754 10.880977 7.019152 8.931714 39 H 9.438479 7.377992 9.491063 5.013337 8.081842 40 H 7.131126 6.475357 7.588279 2.757589 5.632766 41 H 3.363394 5.280700 4.246702 3.182435 4.521076 42 H 3.383813 7.972720 4.844681 6.933306 6.052138 43 H 2.132467 7.990552 4.104381 6.554245 4.562397 44 H 2.799281 5.158585 2.679468 3.644367 2.562167 45 H 4.098633 4.601355 3.784786 2.558887 3.028507 46 H 4.242480 7.413629 6.256999 2.654907 3.060089 47 H 4.429261 8.595241 6.840417 3.883517 2.514430 48 H 3.070034 7.888268 5.749657 3.755773 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316915 0.000000 38 H 4.708626 2.456094 0.000000 39 H 6.282637 4.951591 4.297980 0.000000 40 H 4.744303 4.292190 4.950894 2.470332 0.000000 41 H 8.222074 8.816259 10.101257 7.353687 5.458227 42 H 11.090896 12.233748 13.911047 11.584782 9.504005 43 H 9.722478 11.144749 13.113698 11.542218 9.239777 44 H 6.056792 7.088089 9.033723 8.287147 6.107771 45 H 4.864086 5.513257 7.319439 6.656370 4.598422 46 H 5.799437 6.885694 8.469053 6.399425 4.061777 47 H 5.351838 6.962856 8.869228 7.554776 5.163907 48 H 6.691988 8.110932 9.929681 8.105640 5.719821 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973433 4.512981 0.000000 45 H 4.571466 7.186708 6.069031 1.770219 0.000000 46 H 3.490837 6.387820 6.051261 4.763352 4.411028 47 H 4.893579 6.870726 5.983909 4.909982 4.828810 48 H 3.557773 5.132187 4.545766 4.418207 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597846315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000026 0.000024 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3514 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2947 930. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000033 0.000000626 0.000000184 2 9 0.000000321 0.000001053 0.000000626 3 9 -0.000000333 0.000000463 -0.000000016 4 8 -0.000000133 0.000000001 -0.000000064 5 7 0.000000634 -0.000000152 0.000000420 6 7 0.000000658 -0.000000533 0.000000231 7 7 0.000000931 -0.000000460 0.000000537 8 7 -0.000000136 0.000000015 -0.000000110 9 7 -0.000000539 -0.000002001 -0.000001127 10 6 0.000000852 -0.000000692 0.000000341 11 6 0.000000932 -0.000000103 0.000000459 12 6 0.000000450 0.000000183 0.000000390 13 6 0.000000074 0.000000299 0.000000133 14 6 -0.000000163 0.000000610 0.000000141 15 6 -0.000000550 0.000000800 -0.000000084 16 6 -0.000000273 0.000000465 0.000000017 17 6 -0.000000107 0.000000213 0.000000040 18 6 -0.000000166 -0.000000105 -0.000000153 19 6 -0.000000233 -0.000001818 -0.000000738 20 6 -0.000000220 -0.000000517 -0.000000332 21 6 -0.000000123 -0.000000658 -0.000000347 22 6 -0.000000300 -0.000001017 -0.000000486 23 6 -0.000000407 -0.000001277 -0.000000783 24 6 -0.000000462 -0.000001127 -0.000000855 25 6 -0.000000456 -0.000000730 -0.000000566 26 6 0.000000035 0.000000541 0.000000218 27 6 -0.000000161 0.000000407 0.000000081 28 6 -0.000000083 0.000000580 0.000000078 29 6 -0.000000004 0.000000948 0.000000358 30 6 0.000000146 0.000001105 0.000000534 31 6 0.000000204 0.000000900 0.000000447 32 1 0.000000904 -0.000001054 0.000000236 33 1 0.000000864 0.000000207 0.000000662 34 1 -0.000000148 -0.000000120 -0.000000157 35 1 -0.000000006 0.000000870 0.000000315 36 1 -0.000000056 0.000000174 0.000000018 37 1 0.000000038 -0.000000533 -0.000000180 38 1 -0.000000082 -0.000001230 -0.000000490 39 1 -0.000000597 -0.000001303 -0.000000888 40 1 -0.000000503 -0.000000594 -0.000000556 41 1 -0.000000248 0.000000122 -0.000000121 42 1 -0.000000008 0.000001100 0.000000393 43 1 0.000000290 0.000001381 0.000000700 44 1 0.000000592 0.000000447 0.000000575 45 1 0.000000481 0.000000012 0.000000332 46 1 -0.000000691 0.000000530 -0.000000278 47 1 -0.000000684 0.000000993 -0.000000109 48 1 -0.000000569 0.000000977 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000593 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 0.000000030 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= -7.78D-11 DEPred=-1.06D-10 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00247 0.00304 0.00416 0.00775 Eigenvalues --- 0.00900 0.01021 0.01407 0.01532 0.01644 Eigenvalues --- 0.01818 0.01905 0.02038 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02241 0.02261 0.02263 0.02270 Eigenvalues --- 0.02286 0.02297 0.02303 0.02332 0.02470 Eigenvalues --- 0.02517 0.02553 0.02994 0.03251 0.04385 Eigenvalues --- 0.04708 0.04940 0.05184 0.05425 0.05529 Eigenvalues --- 0.05606 0.05999 0.06727 0.06885 0.07117 Eigenvalues --- 0.07386 0.08461 0.08538 0.09524 0.12764 Eigenvalues --- 0.15026 0.15782 0.15849 0.15989 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16028 0.16092 0.16279 0.17276 0.17413 Eigenvalues --- 0.18801 0.19430 0.21120 0.22035 0.22252 Eigenvalues --- 0.22852 0.23049 0.23287 0.23408 0.23736 Eigenvalues --- 0.24161 0.24546 0.24838 0.24964 0.25002 Eigenvalues --- 0.25095 0.25289 0.25689 0.25847 0.26580 Eigenvalues --- 0.27890 0.29173 0.29597 0.30236 0.30749 Eigenvalues --- 0.32294 0.33157 0.34037 0.34540 0.34665 Eigenvalues --- 0.34713 0.34927 0.34965 0.35106 0.35492 Eigenvalues --- 0.35533 0.35570 0.35594 0.35600 0.35732 Eigenvalues --- 0.35828 0.35942 0.36052 0.36283 0.36323 Eigenvalues --- 0.38976 0.40605 0.40737 0.42439 0.42788 Eigenvalues --- 0.43232 0.43623 0.45995 0.46113 0.46898 Eigenvalues --- 0.46954 0.47230 0.47292 0.47578 0.47954 Eigenvalues --- 0.48324 0.48699 0.49679 0.51921 0.52291 Eigenvalues --- 0.52704 0.53394 0.54052 0.55855 0.60130 Eigenvalues --- 0.64265 0.67039 1.31420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.60086657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38675794D-03 Quartic linear search produced a step of 0.50700. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 -0.00000 0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 -0.00000 0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A11 2.15209 0.00000 -0.00000 0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 0.00000 1.89655 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.760342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926427 6.673210 2 9 0 -1.990506 10.818690 2.821764 3 9 0 2.366483 9.377833 -0.055845 4 8 0 1.084618 8.418789 4.468691 5 7 0 1.126025 11.196771 5.089685 6 7 0 2.141850 10.917912 5.937931 7 7 0 2.704291 12.620379 4.567921 8 7 0 -0.492100 7.381582 6.489922 9 7 0 3.768873 4.254776 11.990747 10 6 0 3.060112 11.794843 5.586304 11 6 0 1.482628 12.211051 4.283779 12 6 0 -0.101949 10.427923 5.115417 13 6 0 -0.055169 9.191393 4.179111 14 6 0 -1.350968 8.338844 4.373506 15 6 0 -1.368160 7.117338 3.443823 16 6 0 -1.477976 7.879392 5.803049 17 6 0 -2.193716 7.228975 8.033983 18 6 0 -0.874372 7.013042 7.765466 19 6 0 2.985228 4.722741 11.279111 20 6 0 0.121155 6.430270 8.682392 21 6 0 -0.114484 6.371672 10.060247 22 6 0 0.818114 5.810340 10.914303 23 6 0 2.013884 5.302237 10.397594 24 6 0 2.264555 5.362503 9.024185 25 6 0 1.322730 5.923010 8.178266 26 6 0 0.069151 9.649635 2.729421 27 6 0 1.178328 9.295789 1.965424 28 6 0 1.282401 9.735485 0.657630 29 6 0 0.319151 10.525746 0.057529 30 6 0 -0.792655 10.886032 0.808268 31 6 0 -0.894026 10.445759 2.114495 32 1 0 4.017910 11.846048 6.084957 33 1 0 0.829216 12.615821 3.524551 34 1 0 0.914571 7.975122 5.322578 35 1 0 -2.207736 8.974002 4.140206 36 1 0 -2.743970 7.003259 8.934610 37 1 0 -1.027642 6.782425 10.475257 38 1 0 0.628720 5.770997 11.980542 39 1 0 3.191972 4.968479 8.625197 40 1 0 1.511665 5.964442 7.112858 41 1 0 1.953727 8.678748 2.398035 42 1 0 0.439315 10.848505 -0.969364 43 1 0 -1.581462 11.502776 0.394738 44 1 0 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6.332028 9.531963 4.987428 5.952560 18 C 2.540095 6.337894 8.790238 4.084421 5.353968 19 C 8.187594 11.551850 12.269228 7.978403 9.147606 20 C 3.984893 7.619993 9.491386 4.757914 6.052837 21 C 4.699827 8.700061 10.841010 6.074045 7.037537 22 C 6.072424 9.922757 11.639098 6.958516 7.939435 23 C 6.758344 10.191153 11.225382 6.762272 7.981712 24 C 6.291583 9.292230 9.928756 5.611208 7.128480 25 C 4.977369 7.977301 8.990317 4.477338 6.114784 26 C 5.273270 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654102 3.657523 28 C 7.590124 4.070470 1.346178 4.036953 4.669360 29 C 7.835444 3.614045 2.349921 4.948086 5.140419 30 C 6.923299 2.343832 3.605760 4.796888 4.701959 31 C 5.609939 1.357046 4.059773 3.683189 3.673741 32 H 8.040565 6.914113 6.821198 4.791934 3.126520 33 H 6.811647 3.416785 5.066259 4.309491 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236969 35 H 2.847220 2.277796 6.220402 3.354960 4.117787 36 H 2.453749 7.245144 10.610543 6.050310 6.880833 37 H 4.423547 8.706004 11.364873 6.574052 7.288972 38 H 6.769141 10.780666 12.684782 7.977879 8.784660 39 H 7.115258 9.734623 9.771608 5.798458 7.453832 40 H 4.919225 7.364945 7.985753 3.632879 5.623097 41 H 6.569929 4.507313 2.584688 2.260652 3.777632 42 H 8.867061 4.503062 2.590631 5.991024 6.107776 43 H 7.359314 2.554553 4.506071 5.763337 5.428319 44 H 4.184241 2.295577 6.143225 3.359158 2.073843 45 H 3.537529 3.824172 6.767021 2.722673 2.043850 46 H 4.194054 4.642674 5.468903 2.622214 5.180113 47 H 3.433953 4.388667 6.570139 3.939312 5.960976 48 H 4.592917 3.472686 4.882112 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430862 0.000000 9 N 9.147741 11.234544 7.628361 0.000000 10 C 1.317518 1.358390 5.736863 9.918257 0.000000 11 C 2.200682 1.319373 5.664837 11.310463 2.087643 12 C 2.439518 3.602997 3.364770 10.018042 3.476899 13 C 3.301698 4.418567 2.967519 10.000757 4.296873 14 C 4.615062 5.900378 2.476534 10.045633 5.733448 15 C 5.743266 6.937716 3.180569 10.374646 6.788141 16 C 4.727995 6.441572 1.300600 8.885655 5.997664 17 C 6.066203 8.066677 2.302805 7.749472 7.378413 18 C 5.261700 7.380606 1.381654 6.857168 6.564642 19 C 8.223116 10.367820 6.488265 1.157375 9.079002 20 C 5.635086 7.868856 2.467387 5.383664 6.855790 21 C 6.538564 8.783932 3.729575 4.825820 7.713948 22 C 7.252851 9.497940 4.874486 3.505066 8.320360 23 C 7.172223 9.381735 5.086604 2.591389 8.148437 24 C 6.356303 8.528095 4.254212 3.505784 7.336683 25 C 5.535260 7.732920 2.876030 4.827177 6.649450 26 C 4.024817 4.375999 4.427237 11.338633 4.659350 27 C 4.397781 4.489371 5.188988 11.516503 4.785097 28 C 5.478902 5.063078 6.534933 12.832001 5.629657 29 C 6.168886 5.515434 7.205524 13.915004 6.300065 30 C 5.909804 5.419555 6.682267 13.777842 6.204787 31 C 4.904909 4.867869 5.356779 12.554332 5.432190 32 H 2.098250 2.150949 6.358903 9.621215 1.081043 33 H 3.229598 2.145821 6.159266 12.256636 3.146701 34 H 3.247289 5.034979 1.921901 8.151840 4.388981 35 H 5.092101 6.132455 3.316681 10.937182 6.148053 36 H 6.940881 8.961225 3.345228 7.701381 8.237584 37 H 6.909070 9.105253 4.065549 5.629589 8.107769 38 H 8.080435 10.303833 5.830706 3.487061 9.115078 39 H 6.612103 8.674727 4.894370 3.488426 7.473386 40 H 5.129761 7.224995 2.532076 5.640190 6.222670 41 H 4.192864 4.561601 4.940471 10.718508 4.593385 42 H 7.114363 6.239485 8.278166 14.917362 7.123265 43 H 6.703142 6.085406 7.437890 14.684244 6.970069 44 H 3.265675 3.955735 4.074301 10.945463 4.121023 45 H 2.526180 4.182537 2.756101 9.189926 3.750478 46 H 5.640558 6.967669 3.005576 9.657198 6.670420 47 H 6.641358 7.925727 3.474141 10.553547 7.747652 48 H 6.090945 6.952282 4.187140 11.338858 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390296 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976794 2.526441 1.506924 2.481680 17 C 7.238826 4.809032 4.825402 3.916774 4.665144 18 C 6.685573 4.390992 4.275307 3.672913 4.351012 19 C 10.356991 8.948234 8.923164 8.919987 9.277813 20 C 7.390454 5.362305 5.285303 4.937235 5.489328 21 C 8.367597 6.395676 6.522430 6.143100 6.775307 22 C 9.239833 7.469650 7.586630 7.340318 7.892788 23 C 9.240816 7.658381 7.620764 7.538756 7.942779 24 C 8.365731 6.821824 6.596685 6.599956 6.885964 25 C 7.398111 5.630719 5.345481 5.240335 5.575146 26 C 3.312824 2.515549 1.525465 2.537307 2.998126 27 C 3.737128 3.583754 2.536301 3.621041 3.662774 28 C 4.395165 4.718873 3.806042 4.763715 4.652208 29 C 4.696288 5.076330 4.348339 5.118544 5.092274 30 C 4.360249 4.386168 3.844252 4.417104 4.634696 31 C 3.670222 3.103746 2.557294 3.122662 3.615288 32 H 3.131313 4.463667 5.222013 6.637349 7.638458 33 H 1.080377 2.860912 3.596845 4.875086 5.921849 34 H 4.398281 2.663167 1.930602 2.483082 3.078371 35 H 4.910996 2.738478 2.163866 1.091745 2.153379 36 H 8.161829 5.770168 5.884926 4.952566 5.661679 37 H 8.608474 6.547858 6.811041 6.305421 7.047636 38 H 10.071921 8.327711 8.545708 8.269219 8.869933 39 H 8.615370 7.278324 6.938631 7.076336 7.229040 40 H 6.857452 5.149387 4.634118 4.619145 4.804620 41 H 4.031765 3.830089 2.733258 3.865105 3.816623 42 H 5.526350 6.123268 5.431144 6.168450 6.055146 43 H 5.001494 5.062517 4.689727 5.088634 5.345511 44 H 2.721181 1.089682 2.184855 2.813648 4.225614 45 H 3.297898 1.089290 2.176761 2.737406 4.183100 46 H 6.078124 4.222278 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883801 4.244582 2.834234 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542290 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762257 10.289557 6.767930 27 C 4.877448 7.243604 6.562393 10.531971 7.378785 28 C 6.126998 8.530918 7.911050 11.867733 8.756126 29 C 6.576006 8.989272 8.554290 12.911496 9.549889 30 C 5.870042 8.218758 7.962998 12.723879 9.093442 31 C 4.531299 6.861285 6.611914 11.480058 7.764793 32 H 6.783701 7.981250 7.079299 8.876214 7.159749 33 H 5.740074 7.647954 7.230401 11.273079 8.084906 34 H 2.442191 4.191647 3.177046 7.095484 3.782119 35 H 2.120322 4.266944 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742071 2.723902 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784255 4.022110 2.686751 4.590302 2.148011 41 H 4.899968 7.146121 6.291426 9.776886 6.921497 42 H 7.639189 10.054556 9.629839 13.929529 10.619717 43 H 6.510718 8.774867 8.659406 13.612241 9.864807 44 H 3.388141 5.161114 5.010927 9.859662 6.123435 45 H 2.569080 3.955587 3.546955 8.106591 4.479213 46 H 2.769363 4.791847 4.198416 8.597319 5.102283 47 H 2.685190 4.464853 4.392065 9.447380 5.587826 48 H 3.436919 5.698823 5.407264 10.257772 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032420 9.071572 9.026779 7.926118 6.719308 27 C 8.703331 9.610439 9.367396 8.153326 7.070777 28 C 10.083438 10.991891 10.726401 9.491409 8.431878 29 C 10.839683 11.847091 11.707866 10.528276 9.388222 30 C 10.316902 11.423185 11.445986 10.361331 9.133636 31 C 8.963305 10.092331 10.174551 9.141112 7.882803 32 H 7.927698 8.366065 8.089278 7.331416 6.835811 33 H 9.088194 10.046050 10.105972 9.215030 8.166660 34 H 5.106419 5.996914 5.840257 4.727593 3.540157 35 H 6.797110 8.065538 8.393976 7.543047 6.170792 36 H 2.929191 4.246255 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057826 8.683168 7.416196 6.434541 42 H 11.916418 12.913099 12.745513 11.545507 10.426891 43 H 11.040938 12.199305 12.305703 11.267748 10.007568 44 H 7.077506 8.229758 8.540671 7.772413 6.543821 45 H 5.410134 6.503501 6.798482 6.086549 4.904992 46 H 6.455402 7.445001 7.325275 6.172158 4.940570 47 H 6.782288 7.941020 8.096721 7.135071 5.821126 48 H 7.837362 8.942388 8.944926 7.837944 6.554827 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615835 6.433768 7.194019 7.204625 33 H 3.163572 3.684477 4.089125 4.080296 3.605666 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762428 4.037159 4.988913 5.045921 4.093913 36 H 7.308990 8.319235 9.601309 10.029616 9.215259 37 H 8.331976 9.143334 10.509170 11.151473 10.504546 38 H 10.046899 10.631501 12.014691 12.839848 12.369462 39 H 8.150178 8.193470 9.479079 10.608546 10.582961 40 H 5.905592 6.140445 7.479526 8.485591 8.323448 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987089 4.919333 4.974350 4.039223 45 H 3.460954 4.488627 5.708053 6.128962 5.423101 46 H 3.319660 3.649156 4.728183 5.434029 5.217851 47 H 4.008033 4.724398 5.634189 5.957527 5.405627 48 H 2.672062 3.194732 3.927606 4.237054 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469350 0.000000 33 H 3.109178 4.161249 0.000000 34 H 4.434734 5.019562 4.977576 0.000000 35 H 2.827615 7.126666 4.781731 3.484905 0.000000 36 H 7.860475 8.791823 8.575386 5.232229 5.211303 37 H 9.129086 8.388838 9.262221 5.634254 6.806504 38 H 11.023204 9.118704 10.880974 7.019143 8.931718 39 H 9.438496 7.378072 9.491103 5.013358 8.081844 40 H 7.131142 6.475425 7.588315 2.757619 5.632766 41 H 3.363394 5.280723 4.246658 3.182434 4.521075 42 H 3.383813 7.972759 4.844657 6.933305 6.052136 43 H 2.132467 7.990582 4.104384 6.554245 4.562395 44 H 2.799279 5.158583 2.679482 3.644374 2.562176 45 H 4.098631 4.601349 3.784793 2.558897 3.028506 46 H 4.242485 7.413627 6.256980 2.654891 3.060090 47 H 4.429262 8.595239 6.840410 3.883506 2.514429 48 H 3.070038 7.888273 5.749643 3.755760 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316926 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816242 10.101242 7.353699 5.458245 42 H 11.090894 12.233736 13.911039 11.584792 9.504016 43 H 9.722474 11.144743 13.113696 11.542234 9.239790 44 H 6.056783 7.088082 9.033732 8.287197 6.107818 45 H 4.864064 5.513240 7.319443 6.656430 4.598480 46 H 5.799442 6.885684 8.469032 6.399375 4.061728 47 H 5.351853 6.962862 8.869219 7.554726 5.163856 48 H 6.691997 8.110929 9.929668 8.105601 5.719785 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973429 4.512978 0.000000 45 H 4.571469 7.186708 6.069029 1.770219 0.000000 46 H 3.490837 6.387826 6.051268 4.763355 4.411024 47 H 4.893576 6.870726 5.983911 4.909988 4.828807 48 H 3.557766 5.132187 4.545772 4.418212 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597261160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000020 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3112 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1366 732. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000130 0.000000591 0.000000199 2 9 0.000000331 0.000001074 0.000000638 3 9 -0.000000328 0.000000450 -0.000000014 4 8 -0.000000165 -0.000000017 -0.000000112 5 7 0.000000782 -0.000000328 0.000000301 6 7 0.000000553 -0.000000535 0.000000260 7 7 0.000001010 -0.000000541 0.000000394 8 7 -0.000000195 0.000000045 -0.000000129 9 7 -0.000000444 -0.000002056 -0.000001042 10 6 0.000000859 -0.000000662 0.000000301 11 6 0.000000735 0.000000095 0.000000698 12 6 0.000000495 0.000000277 0.000000385 13 6 0.000000056 0.000000227 0.000000182 14 6 -0.000000144 0.000000655 0.000000062 15 6 -0.000000581 0.000000717 -0.000000129 16 6 -0.000000083 0.000000345 0.000000115 17 6 -0.000000016 0.000000229 0.000000018 18 6 -0.000000187 -0.000000099 -0.000000174 19 6 -0.000000535 -0.000001632 -0.000001000 20 6 -0.000000221 -0.000000504 -0.000000374 21 6 -0.000000112 -0.000000759 -0.000000353 22 6 -0.000000131 -0.000001094 -0.000000534 23 6 -0.000000323 -0.000001314 -0.000000734 24 6 -0.000000474 -0.000001156 -0.000000628 25 6 -0.000000441 -0.000000652 -0.000000515 26 6 0.000000068 0.000000552 0.000000240 27 6 -0.000000137 0.000000406 0.000000058 28 6 -0.000000105 0.000000610 0.000000056 29 6 -0.000000002 0.000000938 0.000000403 30 6 0.000000157 0.000001102 0.000000516 31 6 0.000000168 0.000000905 0.000000416 32 1 0.000000915 -0.000001066 0.000000254 33 1 0.000000877 0.000000179 0.000000675 34 1 -0.000000133 -0.000000102 -0.000000129 35 1 0.000000036 0.000000939 0.000000352 36 1 -0.000000079 0.000000211 0.000000022 37 1 0.000000028 -0.000000514 -0.000000183 38 1 -0.000000079 -0.000001210 -0.000000528 39 1 -0.000000641 -0.000001289 -0.000000886 40 1 -0.000000513 -0.000000608 -0.000000561 41 1 -0.000000229 0.000000115 -0.000000116 42 1 -0.000000002 0.000001102 0.000000395 43 1 0.000000298 0.000001375 0.000000705 44 1 0.000000595 0.000000405 0.000000560 45 1 0.000000462 0.000000059 0.000000343 46 1 -0.000000709 0.000000553 -0.000000286 47 1 -0.000000703 0.000000987 -0.000000096 48 1 -0.000000581 0.000000993 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000024 Search for a local minimum. Step number 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= 5.55D-11 DEPred=-4.76D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00254 0.00303 0.00408 0.00786 Eigenvalues --- 0.00915 0.01025 0.01398 0.01533 0.01644 Eigenvalues --- 0.01819 0.01903 0.02051 0.02119 0.02125 Eigenvalues --- 0.02176 0.02190 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02243 0.02261 0.02263 0.02270 Eigenvalues --- 0.02286 0.02297 0.02304 0.02334 0.02469 Eigenvalues --- 0.02517 0.02556 0.03001 0.03251 0.04380 Eigenvalues --- 0.04707 0.04937 0.05184 0.05426 0.05532 Eigenvalues --- 0.05610 0.05999 0.06729 0.06862 0.07152 Eigenvalues --- 0.07325 0.08456 0.08543 0.09541 0.12762 Eigenvalues --- 0.15161 0.15753 0.15817 0.15988 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16022 0.16077 0.16276 0.17297 0.17437 Eigenvalues --- 0.18820 0.19415 0.21157 0.22035 0.22216 Eigenvalues --- 0.22739 0.23041 0.23295 0.23376 0.23714 Eigenvalues --- 0.24182 0.24546 0.24837 0.24971 0.25002 Eigenvalues --- 0.25118 0.25376 0.25704 0.25847 0.26679 Eigenvalues --- 0.27835 0.29207 0.29604 0.30256 0.30572 Eigenvalues --- 0.32371 0.33166 0.34090 0.34543 0.34671 Eigenvalues --- 0.34711 0.34881 0.34958 0.35101 0.35493 Eigenvalues --- 0.35532 0.35570 0.35594 0.35602 0.35731 Eigenvalues --- 0.35833 0.35942 0.36048 0.36286 0.36368 Eigenvalues --- 0.38827 0.40527 0.40652 0.42452 0.42771 Eigenvalues --- 0.43288 0.43636 0.46018 0.46114 0.46884 Eigenvalues --- 0.46987 0.47222 0.47299 0.47607 0.47847 Eigenvalues --- 0.48332 0.48693 0.49755 0.51940 0.52281 Eigenvalues --- 0.52716 0.53370 0.54060 0.55889 0.60075 Eigenvalues --- 0.64376 0.67053 1.31241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.03481971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41395944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 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0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.696427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977894 7.926415 6.673207 2 9 0 -1.990503 10.818693 2.821766 3 9 0 2.366485 9.377832 -0.055843 4 8 0 1.084615 8.418781 4.468689 5 7 0 1.126029 11.196766 5.089683 6 7 0 2.141859 10.917903 5.937922 7 7 0 2.704291 12.620378 4.567919 8 7 0 -0.492102 7.381582 6.489922 9 7 0 3.768877 4.254790 11.990751 10 6 0 3.060119 11.794836 5.586295 11 6 0 1.482626 12.211052 4.283784 12 6 0 -0.101944 10.427919 5.115419 13 6 0 -0.055169 9.191389 4.179111 14 6 0 -1.350971 8.338844 4.373506 15 6 0 -1.368171 7.117342 3.443819 16 6 0 -1.477979 7.879389 5.803048 17 6 0 -2.193719 7.228966 8.033980 18 6 0 -0.874374 7.013039 7.765465 19 6 0 2.985231 4.722752 11.279114 20 6 0 0.121154 6.430270 8.682391 21 6 0 -0.114488 6.371666 10.060246 22 6 0 0.818111 5.810337 10.914303 23 6 0 2.013886 5.302244 10.397597 24 6 0 2.264561 5.362517 9.024188 25 6 0 1.322735 5.923020 8.178268 26 6 0 0.069151 9.649633 2.729422 27 6 0 1.178328 9.295787 1.965425 28 6 0 1.282403 9.735485 0.657632 29 6 0 0.319154 10.525748 0.057532 30 6 0 -0.792651 10.886034 0.808270 31 6 0 -0.894024 10.445760 2.114497 32 1 0 4.017920 11.846039 6.084942 33 1 0 0.829209 12.615827 3.524562 34 1 0 0.914569 7.975117 5.322577 35 1 0 -2.207737 8.974008 4.140211 36 1 0 -2.743974 7.003247 8.934606 37 1 0 -1.027650 6.782410 10.475254 38 1 0 0.628714 5.770990 11.980541 39 1 0 3.191981 4.968500 8.625201 40 1 0 1.511673 5.964457 7.112861 41 1 0 1.953727 8.678744 2.398036 42 1 0 0.439320 10.848508 -0.969360 43 1 0 -1.581457 11.502781 0.394741 44 1 0 -0.929541 11.081282 4.840451 45 1 0 -0.240724 10.104598 6.146319 46 1 0 -0.485618 6.499242 3.616774 47 1 0 -2.258775 6.512957 3.627395 48 1 0 -1.376624 7.427135 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916687 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648259 4.234180 4.799412 0.000000 5 N 5.481326 3.872875 5.596756 2.846849 0.000000 6 N 5.975075 5.176552 6.192535 3.085778 1.352474 7 N 7.665035 5.323176 5.657507 4.504067 2.188566 8 N 2.551392 5.245408 7.416439 2.765357 4.374316 9 N 9.342164 12.661973 13.165587 9.006970 10.139054 10 C 7.252838 5.839885 6.177115 4.068096 2.084469 11 C 6.630513 4.017311 5.257442 3.817581 1.343656 12 C 4.117683 2.996699 5.825614 2.421326 1.449036 13 C 4.045120 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697939 3.804503 5.595097 2.959774 5.056837 16 C 1.734686 4.217847 7.166020 2.939107 4.277235 17 C 1.718449 6.332031 9.531963 4.987428 5.952567 18 C 2.540095 6.337895 8.790237 4.084420 5.353970 19 C 8.187594 11.551847 12.269225 7.978400 9.147598 20 C 3.984893 7.619992 9.491384 4.757911 6.052834 21 C 4.699827 8.700061 10.841010 6.074046 7.037540 22 C 6.072424 9.922756 11.639097 6.958516 7.939435 23 C 6.758344 10.191150 11.225379 6.762270 7.981705 24 C 6.291583 9.292226 9.928751 5.611203 7.128467 25 C 4.977370 7.977297 8.990313 4.477332 6.114773 26 C 5.273273 2.370106 3.620679 2.360342 3.013543 27 C 6.427486 3.618570 2.346055 2.654100 3.657519 28 C 7.590126 4.070470 1.346178 4.036952 4.669355 29 C 7.835447 3.614045 2.349921 4.948085 5.140414 30 C 6.923303 2.343832 3.605760 4.796888 4.701955 31 C 5.609943 1.357046 4.059773 3.683188 3.673738 32 H 8.040580 6.914109 6.821182 4.791936 3.126520 33 H 6.811650 3.416780 5.066273 4.309501 2.133410 34 H 4.120418 4.772779 5.744830 0.977179 3.236970 35 H 2.847220 2.277795 6.220406 3.354960 4.117784 36 H 2.453749 7.245148 10.610543 6.050310 6.880840 37 H 4.423546 8.706006 11.364874 6.574055 7.288981 38 H 6.769141 10.780666 12.684782 7.977880 8.784662 39 H 7.115259 9.734617 9.771601 5.798450 7.453814 40 H 4.919226 7.364940 7.985747 3.632868 5.623080 41 H 6.569930 4.507313 2.584688 2.260650 3.777629 42 H 8.867064 4.503062 2.590630 5.991023 6.107770 43 H 7.359318 2.554553 4.506071 5.763336 5.428315 44 H 4.184248 2.295579 6.143225 3.359158 2.073842 45 H 3.537541 3.824175 6.767019 2.722673 2.043851 46 H 4.194049 4.642669 5.468902 2.622217 5.180115 47 H 3.433943 4.388664 6.570143 3.939314 5.960977 48 H 4.592911 3.472678 4.882119 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430864 0.000000 9 N 9.147732 11.234538 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918250 0.000000 11 C 2.200682 1.319373 5.664837 11.310455 2.087643 12 C 2.439519 3.602997 3.364766 10.018032 3.476899 13 C 3.301697 4.418570 2.967517 10.000753 4.296873 14 C 4.615063 5.900379 2.476534 10.045634 5.733450 15 C 5.743268 6.937720 3.180575 10.374657 6.788144 16 C 4.728000 6.441576 1.300600 8.885656 5.997669 17 C 6.066214 8.066685 2.302805 7.749472 7.378424 18 C 5.261705 7.380610 1.381654 6.857168 6.564648 19 C 8.223108 10.367814 6.488265 1.157375 9.078997 20 C 5.635087 7.868857 2.467387 5.383664 6.855792 21 C 6.538572 8.783938 3.729576 4.825820 7.713957 22 C 7.252855 9.497943 4.874486 3.505066 8.320366 23 C 7.172217 9.381732 5.086604 2.591389 8.148434 24 C 6.356289 8.528086 4.254212 3.505784 7.336672 25 C 5.535248 7.732912 2.876030 4.827177 6.649440 26 C 4.024811 4.375998 4.427236 11.338629 4.659346 27 C 4.397771 4.489370 5.188987 11.516499 4.785089 28 C 5.478891 5.063074 6.534932 12.831998 5.629646 29 C 6.168876 5.515428 7.205523 13.915000 6.300055 30 C 5.909797 5.419549 6.682266 13.777838 6.204778 31 C 4.904904 4.867865 5.356778 12.554328 5.432184 32 H 2.098250 2.150949 6.358905 9.621209 1.081043 33 H 3.229598 2.145821 6.159264 12.256628 3.146701 34 H 3.247288 5.034984 1.921900 8.151837 4.388984 35 H 5.092100 6.132452 3.316680 10.937180 6.148051 36 H 6.940894 8.961234 3.345228 7.701381 8.237597 37 H 6.909086 9.105266 4.065550 5.629589 8.107786 38 H 8.080443 10.303840 5.830706 3.487061 9.115089 39 H 6.612081 8.674712 4.894369 3.488426 7.473366 40 H 5.129741 7.224982 2.532076 5.640190 6.222653 41 H 4.192854 4.561602 4.940469 10.718504 4.593378 42 H 7.114352 6.239477 8.278165 14.917358 7.123253 43 H 6.703135 6.085398 7.437890 14.684240 6.970061 44 H 3.265676 3.955733 4.074296 10.945452 4.121022 45 H 2.526182 4.182536 2.756097 9.189915 3.750479 46 H 5.640561 6.967676 3.005585 9.657214 6.670425 47 H 6.641360 7.925730 3.474147 10.553560 7.747655 48 H 6.090945 6.952285 4.187145 11.338871 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897327 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976796 2.526441 1.506924 2.481680 17 C 7.238831 4.809035 4.825403 3.916774 4.665144 18 C 6.685574 4.390991 4.275306 3.672913 4.351016 19 C 10.356984 8.948225 8.923160 8.919988 9.277824 20 C 7.390453 5.362300 5.285300 4.937236 5.489335 21 C 8.367599 6.395675 6.522430 6.143101 6.775312 22 C 9.239833 7.469647 7.586629 7.340319 7.892795 23 C 9.240810 7.658373 7.620761 7.538758 7.942790 24 C 8.365722 6.821812 6.596679 6.599957 6.885976 25 C 7.398103 5.630708 5.345476 5.240336 5.575158 26 C 3.312827 2.515549 1.525465 2.537307 2.998126 27 C 3.737132 3.583753 2.536300 3.621043 3.662776 28 C 4.395168 4.718872 3.806042 4.763716 4.652210 29 C 4.696288 5.076329 4.348339 5.118545 5.092273 30 C 4.360247 4.386168 3.844252 4.417104 4.634694 31 C 3.670221 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638461 33 H 1.080377 2.860911 3.596850 4.875087 5.921852 34 H 4.398287 2.663166 1.930602 2.483084 3.078378 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161834 5.770173 5.884928 4.952566 5.661678 37 H 8.608481 6.547862 6.811044 6.305422 7.047639 38 H 10.071924 8.327710 8.545708 8.269220 8.869940 39 H 8.615357 7.278309 6.938623 7.076337 7.229055 40 H 6.857440 5.149372 4.634110 4.619146 4.804634 41 H 4.031771 3.830087 2.733258 3.865106 3.816628 42 H 5.526349 6.123267 5.431144 6.168450 6.055145 43 H 5.001490 5.062517 4.689728 5.088633 5.345507 44 H 2.721178 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176761 2.737408 4.183102 46 H 6.078130 4.222280 2.783732 2.169244 1.091266 47 H 6.848154 4.710951 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160894 3.753900 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289554 6.767928 27 C 4.877448 7.243605 6.562392 10.531968 7.378783 28 C 6.126999 8.530919 7.911049 11.867730 8.756124 29 C 6.576007 8.989273 8.554290 12.911493 9.549887 30 C 5.870043 8.218760 7.962998 12.723876 9.093440 31 C 4.531300 6.861287 6.611914 11.480054 7.764791 32 H 6.783707 7.981264 7.079307 8.876209 7.159753 33 H 5.740075 7.647955 7.230400 11.273072 8.084903 34 H 2.442192 4.191647 3.177045 7.095481 3.782117 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742070 2.723901 4.581659 2.158266 38 H 6.858929 5.066277 4.644224 2.672822 3.401479 39 H 6.184363 5.870692 4.631903 2.673274 3.401474 40 H 3.784255 4.022111 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776883 6.921494 42 H 7.639190 10.054557 9.629839 13.929526 10.619716 43 H 6.510719 8.774869 8.659407 13.612237 9.864806 44 H 3.388141 5.161115 5.010923 9.859652 6.123428 45 H 2.569084 3.955592 3.546954 8.106580 4.479207 46 H 2.769365 4.791849 4.198423 8.597335 5.102294 47 H 2.685190 4.464850 4.392069 9.447393 5.587834 48 H 3.436919 5.698822 5.407267 10.257784 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032420 9.071571 9.026776 7.926113 6.719303 27 C 8.703331 9.610438 9.367393 8.153321 7.070772 28 C 10.083439 10.991890 10.726398 9.491404 8.431873 29 C 10.839683 11.847090 11.707863 10.528271 9.388218 30 C 10.316902 11.423185 11.445983 10.361327 9.133632 31 C 8.963305 10.092330 10.174548 9.141108 7.882799 32 H 7.927710 8.366074 8.089276 7.331405 6.835802 33 H 9.088194 10.046048 10.105966 9.215022 8.166652 34 H 5.106419 5.996913 5.840254 4.727587 3.540151 35 H 6.797108 8.065537 8.393975 7.543046 6.170791 36 H 2.929190 4.246255 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683165 7.416190 6.434536 42 H 11.916418 12.913098 12.745509 11.545502 10.426886 43 H 11.040938 12.199304 12.305700 11.267744 10.007565 44 H 7.077503 8.229752 8.540662 7.772401 6.543809 45 H 5.410133 6.503497 6.798472 6.086535 4.904978 46 H 6.455411 7.445013 7.325290 6.172175 4.940586 47 H 6.782292 7.941027 8.096732 7.135086 5.821140 48 H 7.837367 8.942396 8.944937 7.837957 6.554839 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615825 6.433754 7.194005 7.204614 33 H 3.163580 3.684489 4.089137 4.080304 3.605669 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308991 8.319235 9.601310 10.029617 9.215261 37 H 8.331978 9.143336 10.509173 11.151475 10.504548 38 H 10.046899 10.631501 12.014691 12.839848 12.369462 39 H 8.150171 8.193462 9.479072 10.608539 10.582954 40 H 5.905585 6.140438 7.479519 8.485585 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319658 3.649155 4.728180 5.434024 5.217845 47 H 4.008034 4.724401 5.634192 5.957528 5.405626 48 H 2.672063 3.194737 3.927610 4.237054 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019564 4.977583 0.000000 35 H 2.827617 7.126664 4.781726 3.484905 0.000000 36 H 7.860477 8.791839 8.575387 5.232229 5.211303 37 H 9.129088 8.388859 9.262224 5.634256 6.806502 38 H 11.023204 9.118718 10.880973 7.019143 8.931716 39 H 9.438490 7.378051 9.491092 5.013350 8.081843 40 H 7.131136 6.475407 7.588305 2.757609 5.632766 41 H 3.363394 5.280713 4.246672 3.182434 4.521077 42 H 3.383813 7.972743 4.844664 6.933305 6.052139 43 H 2.132467 7.990572 4.104383 6.554245 4.562397 44 H 2.799281 5.158583 2.679476 3.644372 2.562171 45 H 4.098632 4.601351 3.784790 2.558894 3.028505 46 H 4.242480 7.413632 6.256987 2.654900 3.060090 47 H 4.429261 8.595242 6.840412 3.883512 2.514430 48 H 3.070034 7.888275 5.749647 3.755768 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316923 0.000000 38 H 4.708630 2.456095 0.000000 39 H 6.282634 4.951591 4.297980 0.000000 40 H 4.744299 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816244 10.101243 7.353692 5.458237 42 H 11.090895 12.233738 13.911039 11.584786 9.504010 43 H 9.722476 11.144745 13.113697 11.542228 9.239785 44 H 6.056785 7.088084 9.033728 8.287182 6.107804 45 H 4.864071 5.513244 7.319441 6.656412 4.598463 46 H 5.799442 6.885690 8.469042 6.399394 4.061747 47 H 5.351849 6.962861 8.869224 7.554744 5.163874 48 H 6.691995 8.110931 9.929674 8.105617 5.719799 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490839 6.387821 6.051261 4.763354 4.411028 47 H 4.893581 6.870727 5.983908 4.909985 4.828808 48 H 3.557775 5.132187 4.545765 4.418209 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597690066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000011 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3571 3421. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2604 447. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000658 0.000000210 2 9 0.000000359 0.000001044 0.000000626 3 9 -0.000000262 0.000000437 -0.000000075 4 8 -0.000000129 -0.000000073 -0.000000043 5 7 0.000000539 -0.000000046 0.000000479 6 7 0.000000720 -0.000000538 0.000000258 7 7 0.000000987 -0.000000358 0.000000601 8 7 -0.000000238 0.000000010 -0.000000202 9 7 -0.000000457 -0.000002059 -0.000001052 10 6 0.000000854 -0.000000759 0.000000306 11 6 0.000000907 -0.000000259 0.000000360 12 6 0.000000385 0.000000131 0.000000409 13 6 0.000000083 0.000000346 0.000000135 14 6 -0.000000168 0.000000549 0.000000155 15 6 -0.000000551 0.000000848 -0.000000085 16 6 -0.000000122 0.000000504 -0.000000003 17 6 -0.000000114 0.000000208 0.000000010 18 6 -0.000000207 -0.000000105 -0.000000023 19 6 -0.000000512 -0.000001642 -0.000000996 20 6 -0.000000233 -0.000000510 -0.000000347 21 6 -0.000000108 -0.000000665 -0.000000301 22 6 -0.000000134 -0.000001095 -0.000000527 23 6 -0.000000363 -0.000001313 -0.000000665 24 6 -0.000000491 -0.000001129 -0.000000732 25 6 -0.000000363 -0.000000781 -0.000000557 26 6 0.000000012 0.000000567 0.000000187 27 6 -0.000000147 0.000000409 0.000000060 28 6 -0.000000179 0.000000597 0.000000195 29 6 0.000000010 0.000000960 0.000000313 30 6 0.000000163 0.000001111 0.000000515 31 6 0.000000223 0.000000865 0.000000507 32 1 0.000000897 -0.000001043 0.000000235 33 1 0.000000875 0.000000203 0.000000633 34 1 -0.000000148 -0.000000102 -0.000000165 35 1 0.000000000 0.000000897 0.000000316 36 1 -0.000000058 0.000000182 0.000000033 37 1 0.000000031 -0.000000502 -0.000000170 38 1 -0.000000091 -0.000001189 -0.000000522 39 1 -0.000000633 -0.000001318 -0.000000908 40 1 -0.000000507 -0.000000613 -0.000000570 41 1 -0.000000263 0.000000142 -0.000000142 42 1 -0.000000016 0.000001099 0.000000391 43 1 0.000000272 0.000001376 0.000000693 44 1 0.000000606 0.000000432 0.000000559 45 1 0.000000468 0.000000038 0.000000317 46 1 -0.000000689 0.000000531 -0.000000278 47 1 -0.000000679 0.000000991 -0.000000107 48 1 -0.000000570 0.000000966 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000051 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= -2.82D-11 DEPred=-2.70D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00297 0.00354 0.00408 0.00774 Eigenvalues --- 0.00920 0.01021 0.01387 0.01533 0.01640 Eigenvalues --- 0.01819 0.01904 0.02058 0.02118 0.02125 Eigenvalues --- 0.02176 0.02190 0.02215 0.02224 0.02230 Eigenvalues --- 0.02238 0.02242 0.02262 0.02264 0.02270 Eigenvalues --- 0.02287 0.02297 0.02304 0.02334 0.02468 Eigenvalues --- 0.02516 0.02558 0.03002 0.03250 0.04379 Eigenvalues --- 0.04701 0.04940 0.05178 0.05415 0.05530 Eigenvalues --- 0.05609 0.06001 0.06725 0.06754 0.07089 Eigenvalues --- 0.07330 0.08433 0.08543 0.09531 0.12780 Eigenvalues --- 0.15072 0.15734 0.15812 0.15988 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16018 0.16073 0.16261 0.17303 0.17397 Eigenvalues --- 0.18827 0.19408 0.21137 0.22035 0.22188 Eigenvalues --- 0.22813 0.23058 0.23266 0.23369 0.23718 Eigenvalues --- 0.24176 0.24556 0.24840 0.24965 0.25002 Eigenvalues --- 0.25088 0.25341 0.25697 0.25847 0.26662 Eigenvalues --- 0.27718 0.29161 0.29595 0.30230 0.30530 Eigenvalues --- 0.32318 0.33158 0.34042 0.34530 0.34660 Eigenvalues --- 0.34711 0.34852 0.34956 0.35080 0.35491 Eigenvalues --- 0.35532 0.35570 0.35595 0.35602 0.35729 Eigenvalues --- 0.35831 0.35942 0.36043 0.36279 0.36367 Eigenvalues --- 0.38783 0.40535 0.40592 0.42465 0.42758 Eigenvalues --- 0.43261 0.43593 0.46001 0.46114 0.46873 Eigenvalues --- 0.46949 0.47199 0.47291 0.47602 0.47787 Eigenvalues --- 0.48317 0.48689 0.49722 0.51872 0.52217 Eigenvalues --- 0.52718 0.53355 0.54043 0.55897 0.60034 Eigenvalues --- 0.64363 0.67027 1.31098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.81849179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39855775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 0.00001 0.00001 1.26883 D6 -0.83885 0.00000 0.00000 0.00001 0.00001 -0.83883 D7 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11798 0.00000 0.00000 -0.00000 -0.00000 3.11798 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D12 -3.11586 -0.00000 0.00000 0.00000 0.00000 -3.11586 D13 0.03466 -0.00000 0.00000 0.00000 0.00000 0.03466 D14 -1.56072 -0.00000 0.00000 -0.00002 -0.00002 -1.56074 D15 2.58008 -0.00000 0.00000 -0.00002 -0.00002 2.58006 D16 0.54033 -0.00000 0.00000 -0.00002 -0.00002 0.54031 D17 1.55077 -0.00000 0.00000 -0.00002 -0.00002 1.55075 D18 -0.59161 -0.00000 0.00000 -0.00003 -0.00003 -0.59164 D19 -2.63136 -0.00000 0.00000 -0.00003 -0.00003 -2.63138 D20 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13518 D24 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D25 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D26 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01298 -0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 -3.14070 -0.00000 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0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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=-2.549285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977881 7.926453 6.673222 2 9 0 -1.990516 10.818671 2.821749 3 9 0 2.366501 9.377845 -0.055832 4 8 0 1.084620 8.418804 4.468700 5 7 0 1.126009 11.196783 5.089686 6 7 0 2.141819 10.917941 5.937956 7 7 0 2.704281 12.620385 4.567926 8 7 0 -0.492099 7.381578 6.489920 9 7 0 3.768869 4.254736 11.990727 10 6 0 3.060085 11.794868 5.586331 11 6 0 1.482624 12.211050 4.283770 12 6 0 -0.101963 10.427933 5.115412 13 6 0 -0.055171 9.191398 4.179112 14 6 0 -1.350965 8.338841 4.373506 15 6 0 -1.368147 7.117332 3.443827 16 6 0 -1.477974 7.879396 5.803051 17 6 0 -2.193706 7.229003 8.033994 18 6 0 -0.874366 7.013051 7.765469 19 6 0 2.985225 4.722710 11.279095 20 6 0 0.121159 6.430271 8.682390 21 6 0 -0.114461 6.371703 10.060250 22 6 0 0.818135 5.810360 10.914301 23 6 0 2.013884 5.302217 10.397584 24 6 0 2.264536 5.362453 9.024169 25 6 0 1.322714 5.922970 8.178255 26 6 0 0.069152 9.649634 2.729420 27 6 0 1.178336 9.295796 1.965431 28 6 0 1.282412 9.735489 0.657635 29 6 0 0.319157 10.525739 0.057527 30 6 0 -0.792656 10.886016 0.808258 31 6 0 -0.894029 10.445748 2.114487 32 1 0 4.017874 11.846085 6.085001 33 1 0 0.829225 12.615804 3.524523 34 1 0 0.914571 7.975134 5.322585 35 1 0 -2.207736 8.973994 4.140201 36 1 0 -2.743957 7.003297 8.934626 37 1 0 -1.027602 6.782487 10.475266 38 1 0 0.628756 5.771042 11.980544 39 1 0 3.191936 4.968397 8.625174 40 1 0 1.511633 5.964380 7.112844 41 1 0 1.953739 8.678765 2.398048 42 1 0 0.439324 10.848494 -0.969367 43 1 0 -1.581467 11.502752 0.394722 44 1 0 -0.929560 11.081290 4.840432 45 1 0 -0.240751 10.104617 6.146313 46 1 0 -0.485588 6.499242 3.616792 47 1 0 -2.258745 6.512939 3.627403 48 1 0 -1.376596 7.427117 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916672 0.000000 3 F 8.714879 5.416645 0.000000 4 O 4.648251 4.234180 4.799414 0.000000 5 N 5.481291 3.872885 5.596760 2.846841 0.000000 6 N 5.975027 5.176563 6.192566 3.085785 1.352474 7 N 7.665000 5.323197 5.657500 4.504046 2.188566 8 N 2.551392 5.245412 7.416437 2.765359 4.374324 9 N 9.342163 12.661988 13.165579 9.006972 10.139087 10 C 7.252793 5.839901 6.177140 4.068092 2.084470 11 C 6.630486 4.017328 5.257418 3.817556 1.343656 12 C 4.117654 2.996698 5.825613 2.421325 1.449037 13 C 4.045109 2.869846 4.882008 1.407084 2.499180 14 C 2.847035 2.994417 5.875213 2.438757 3.849175 15 C 3.697960 3.804503 5.595099 2.959774 5.056835 16 C 1.734685 4.217844 7.166020 2.939106 4.277227 17 C 1.718449 6.332022 9.531962 4.987421 5.952540 18 C 2.540095 6.337895 8.790235 4.084416 5.353963 19 C 8.187593 11.551860 12.269217 7.978401 9.147628 20 C 3.984893 7.619997 9.491380 4.757910 6.052841 21 C 4.699828 8.700058 10.840995 6.074030 7.037518 22 C 6.072425 9.922757 11.639081 6.958503 7.939425 23 C 6.758343 10.191161 11.225373 6.762270 7.981729 24 C 6.291581 9.292245 9.928756 5.611219 7.128521 25 C 4.977367 7.977314 8.990319 4.477350 6.114822 26 C 5.273265 2.370106 3.620679 2.360342 3.013548 27 C 6.427483 3.618570 2.346055 2.654102 3.657521 28 C 7.590124 4.070470 1.346177 4.036954 4.669360 29 C 7.835442 3.614045 2.349921 4.948087 5.140422 30 C 6.923295 2.343832 3.605760 4.796888 4.701965 31 C 5.609933 1.357046 4.059773 3.683189 3.673747 32 H 8.040529 6.914126 6.821222 4.791937 3.126520 33 H 6.811635 3.416799 5.066215 4.309468 2.133411 34 H 4.120409 4.772779 5.744830 0.977179 3.236969 35 H 2.847219 2.277792 6.220405 3.354961 4.117787 36 H 2.453750 7.245138 10.610542 6.050302 6.880808 37 H 4.423549 8.705993 11.364851 6.574028 7.288931 38 H 6.769143 10.780663 12.684760 7.977860 8.784637 39 H 7.115256 9.734643 9.771615 5.798479 7.453893 40 H 4.919221 7.364964 7.985766 3.632909 5.623159 41 H 6.569929 4.507313 2.584688 2.260652 3.777627 42 H 8.867061 4.503062 2.590630 5.991025 6.107779 43 H 7.359309 2.554553 4.506071 5.763337 5.428327 44 H 4.184224 2.295578 6.143219 3.359158 2.073844 45 H 3.537500 3.824170 6.767020 2.722675 2.043849 46 H 4.194070 4.642668 5.468906 2.622216 5.180111 47 H 3.433976 4.388663 6.570145 3.939314 5.960975 48 H 4.592930 3.472679 4.882120 3.366123 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430863 0.000000 9 N 9.147767 11.234563 7.628360 0.000000 10 C 1.317518 1.358390 5.736865 9.918279 0.000000 11 C 2.200682 1.319373 5.664841 11.310483 2.087643 12 C 2.439518 3.602998 3.364782 10.018067 3.476899 13 C 3.301704 4.418564 2.967522 10.000762 4.296876 14 C 4.615063 5.900377 2.476532 10.045630 5.733449 15 C 5.743272 6.937713 3.180560 10.374627 6.788144 16 C 4.727987 6.441566 1.300600 8.885655 5.997656 17 C 6.066171 8.066654 2.302805 7.749471 7.378381 18 C 5.261687 7.380596 1.381654 6.857167 6.564627 19 C 8.223138 10.367835 6.488264 1.157375 9.079020 20 C 5.635084 7.868853 2.467387 5.383664 6.855784 21 C 6.538531 8.783903 3.729573 4.825820 7.713911 22 C 7.252830 9.497919 4.874484 3.505066 8.320333 23 C 7.172238 9.381745 5.086603 2.591389 8.148448 24 C 6.356353 8.528133 4.254213 3.505784 7.336730 25 C 5.535306 7.732953 2.876031 4.827176 6.649490 26 C 4.024830 4.375999 4.427238 11.338635 4.659361 27 C 4.397796 4.489363 5.188987 11.516498 4.785108 28 C 5.478920 5.063074 6.534931 12.831995 5.629672 29 C 6.168903 5.515439 7.205523 13.915001 6.300083 30 C 5.909819 5.419567 6.682267 13.777844 6.204805 31 C 4.904922 4.867879 5.356780 12.554337 5.432205 32 H 2.098250 2.150949 6.358902 9.621236 1.081043 33 H 3.229598 2.145821 6.159270 12.256655 3.146701 34 H 3.247297 5.034971 1.921900 8.151840 4.388982 35 H 5.092100 6.132457 3.316682 10.937183 6.148054 36 H 6.940841 8.961196 3.345228 7.701379 8.237544 37 H 6.909008 9.105200 4.065545 5.629589 8.107702 38 H 8.080396 10.303796 5.830703 3.487061 9.115032 39 H 6.612183 8.674791 4.894371 3.488425 7.473464 40 H 5.129841 7.225055 2.532080 5.640190 6.222744 41 H 4.192878 4.561584 4.940469 10.718499 4.593391 42 H 7.114381 6.239490 8.278164 14.917357 7.123284 43 H 6.703156 6.085423 7.437891 14.684249 6.970089 44 H 3.265672 3.955739 4.074316 10.945492 4.121022 45 H 2.526173 4.182536 2.756117 9.189958 3.750474 46 H 5.640565 6.967662 3.005565 9.657174 6.670422 47 H 6.641361 7.925725 3.474129 10.553521 7.747653 48 H 6.090955 6.952282 4.187132 11.338840 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390290 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897318 3.918864 2.562479 1.535149 0.000000 16 C 5.462287 2.976793 2.526439 1.506924 2.481681 17 C 7.238810 4.809019 4.825396 3.916775 4.665152 18 C 6.685568 4.390994 4.275305 3.672912 4.351009 19 C 10.357008 8.948257 8.923169 8.919984 9.277795 20 C 7.390457 5.362315 5.285303 4.937234 5.489319 21 C 8.367579 6.395669 6.522421 6.143096 6.775303 22 C 9.239822 7.469650 7.586623 7.340314 7.892780 23 C 9.240829 7.658401 7.620768 7.538754 7.942764 24 C 8.365767 6.821861 6.596699 6.599955 6.885942 25 C 7.398143 5.630755 5.345496 5.240334 5.575126 26 C 3.312817 2.515549 1.525465 2.537307 2.998126 27 C 3.737110 3.583752 2.536301 3.621043 3.662777 28 C 4.395150 4.718871 3.806043 4.763717 4.652212 29 C 4.696282 5.076328 4.348339 5.118545 5.092275 30 C 4.360252 4.386168 3.844252 4.417103 4.634695 31 C 3.670227 3.103746 2.557294 3.122661 3.615285 32 H 3.131313 4.463666 5.222018 6.637350 7.638463 33 H 1.080377 2.860913 3.596832 4.875082 5.921837 34 H 4.398273 2.663172 1.930603 2.483080 3.078368 35 H 4.910998 2.738477 2.163866 1.091745 2.153379 36 H 8.161809 5.770152 5.884919 4.952567 5.661689 37 H 8.608435 6.547833 6.811023 6.305416 7.047639 38 H 10.071898 8.327702 8.545697 8.269215 8.869929 39 H 8.615426 7.278375 6.938653 7.076336 7.229013 40 H 6.857506 5.149440 4.634145 4.619146 4.804593 41 H 4.031741 3.830087 2.733258 3.865107 3.816629 42 H 5.526344 6.123267 5.431144 6.168450 6.055147 43 H 5.001503 5.062517 4.689727 5.088632 5.345508 44 H 2.721187 1.089682 2.184856 2.813651 4.225616 45 H 3.297901 1.089290 2.176761 2.737405 4.183099 46 H 6.078114 4.222279 2.783732 2.169244 1.091266 47 H 6.848148 4.710951 3.512017 2.171325 1.091859 48 H 5.883797 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289559 6.767929 27 C 4.877448 7.243602 6.562390 10.531967 7.378781 28 C 6.126999 8.530917 7.911047 11.867727 8.756122 29 C 6.576006 8.989270 8.554288 12.911493 9.549886 30 C 5.870041 8.218756 7.962997 12.723881 9.093441 31 C 4.531298 6.861281 6.611913 11.480062 7.764793 32 H 6.783691 7.981213 7.079280 8.876230 7.159739 33 H 5.740072 7.647946 7.230401 11.273095 8.084911 34 H 2.442188 4.191639 3.177040 7.095484 3.782115 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742077 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784256 4.022105 2.686750 4.590302 2.148010 41 H 4.899968 7.146118 6.291422 9.776878 6.921491 42 H 7.639189 10.054554 9.629837 13.929525 10.619715 43 H 6.510717 8.774864 8.659406 13.612245 9.864808 44 H 3.388144 5.161107 5.010934 9.859689 6.123450 45 H 2.569077 3.955569 3.546958 8.106621 4.479228 46 H 2.769365 4.791857 4.198413 8.597297 5.102273 47 H 2.685191 4.464865 4.392062 9.447356 5.587815 48 H 3.436920 5.698830 5.407261 10.257755 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032410 9.071564 9.026780 7.926128 6.719318 27 C 8.703318 9.610426 9.367391 8.153331 7.070784 28 C 10.083425 10.991878 10.726395 9.491412 8.431882 29 C 10.839673 11.847081 11.707863 10.528281 9.388228 30 C 10.316895 11.423180 11.445988 10.361340 9.133644 31 C 8.963298 10.092327 10.174555 9.141123 7.882813 32 H 7.927651 8.366029 8.089287 7.331466 6.835853 33 H 9.088184 10.046045 10.105986 9.215061 8.166687 34 H 5.106404 5.996902 5.840256 4.727603 3.540170 35 H 6.797109 8.065538 8.393977 7.543049 6.170794 36 H 2.929196 4.246259 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264945 9.057809 8.683160 7.416199 6.434546 42 H 11.916408 12.913088 12.745509 11.545510 10.426895 43 H 11.040933 12.199301 12.305706 11.267758 10.007577 44 H 7.077507 8.229765 8.540696 7.772452 6.543857 45 H 5.410129 6.503506 6.798509 6.086595 4.905036 46 H 6.455397 7.444992 7.325256 6.172131 4.940545 47 H 6.782287 7.941014 8.096700 7.135039 5.821096 48 H 7.837358 8.942381 8.944912 7.837924 6.554810 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628208 5.615853 6.433791 7.194044 7.204647 33 H 3.163552 3.684440 4.089088 4.080270 3.605656 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308985 8.319232 9.601307 10.029614 9.215255 37 H 8.331958 9.143313 10.509151 11.151456 10.504532 38 H 10.046886 10.631483 12.014673 12.839834 12.369452 39 H 8.150195 8.193483 9.479089 10.608557 10.582975 40 H 5.905612 6.140463 7.479540 8.485605 8.323464 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974345 4.039220 45 H 3.460954 4.488627 5.708053 6.128960 5.423100 46 H 3.319659 3.649157 4.728184 5.434027 5.217848 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672063 3.194738 3.927612 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469368 0.000000 33 H 3.109172 4.161250 0.000000 34 H 4.434734 5.019565 4.977563 0.000000 35 H 2.827614 7.126666 4.781734 3.484904 0.000000 36 H 7.860470 8.791775 8.575377 5.232220 5.211304 37 H 9.129071 8.388759 9.262194 5.634231 6.806502 38 H 11.023195 9.118646 10.880959 7.019126 8.931717 39 H 9.438514 7.378160 9.491148 5.013378 8.081847 40 H 7.131160 6.475505 7.588358 2.757651 5.632769 41 H 3.363394 5.280737 4.246617 3.182434 4.521077 42 H 3.383813 7.972785 4.844631 6.933305 6.052137 43 H 2.132468 7.990605 4.104385 6.554245 4.562394 44 H 2.799277 5.158582 2.679492 3.644379 2.562178 45 H 4.098629 4.601343 3.784798 2.558905 3.028501 46 H 4.242482 7.413633 6.256962 2.654888 3.060090 47 H 4.429261 8.595242 6.840403 3.883502 2.514430 48 H 3.070035 7.888285 5.749630 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744290 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816219 10.101221 7.353711 5.458264 42 H 11.090892 12.233720 13.911024 11.584802 9.504028 43 H 9.722470 11.144731 13.113689 11.542249 9.239804 44 H 6.056772 7.088066 9.033731 8.287248 6.107868 45 H 4.864043 5.513213 7.319438 6.656489 4.598543 46 H 5.799454 6.885686 8.469025 6.399341 4.061693 47 H 5.351869 6.962873 8.869219 7.554684 5.163813 48 H 6.692006 8.110930 9.929663 8.105577 5.719761 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973424 4.512975 0.000000 45 H 4.571469 7.186706 6.069028 1.770219 0.000000 46 H 3.490841 6.387824 6.051263 4.763357 4.411026 47 H 4.893582 6.870728 5.983909 4.909991 4.828805 48 H 3.557775 5.132189 4.545767 4.418212 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598331532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000013 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000219 0.000000658 0.000000267 2 9 0.000000360 0.000001077 0.000000600 3 9 -0.000000200 0.000000404 -0.000000094 4 8 -0.000000064 -0.000000032 -0.000000164 5 7 0.000000770 -0.000000106 0.000000291 6 7 0.000000625 -0.000000536 0.000000379 7 7 0.000000989 -0.000000365 0.000000531 8 7 -0.000000295 0.000000171 -0.000000173 9 7 -0.000000460 -0.000002030 -0.000001055 10 6 0.000000866 -0.000000828 0.000000153 11 6 0.000000674 -0.000000151 0.000000644 12 6 0.000000545 0.000000151 0.000000326 13 6 -0.000000115 0.000000276 0.000000135 14 6 -0.000000153 0.000000716 0.000000069 15 6 -0.000000595 0.000000809 -0.000000052 16 6 0.000000219 0.000000208 0.000000114 17 6 -0.000000057 0.000000159 -0.000000075 18 6 -0.000000175 -0.000000102 -0.000000050 19 6 -0.000000467 -0.000001690 -0.000000941 20 6 -0.000000241 -0.000000496 -0.000000407 21 6 -0.000000134 -0.000000690 -0.000000360 22 6 -0.000000164 -0.000001105 -0.000000523 23 6 -0.000000316 -0.000001317 -0.000000712 24 6 -0.000000454 -0.000001130 -0.000000667 25 6 -0.000000479 -0.000000685 -0.000000557 26 6 0.000000036 0.000000556 0.000000270 27 6 -0.000000070 0.000000377 0.000000031 28 6 -0.000000297 0.000000658 0.000000202 29 6 0.000000044 0.000000929 0.000000329 30 6 0.000000184 0.000001101 0.000000527 31 6 0.000000135 0.000000943 0.000000438 32 1 0.000000931 -0.000001072 0.000000237 33 1 0.000000874 0.000000235 0.000000698 34 1 -0.000000160 -0.000000170 -0.000000122 35 1 -0.000000001 0.000000903 0.000000336 36 1 -0.000000074 0.000000206 0.000000021 37 1 0.000000024 -0.000000550 -0.000000178 38 1 -0.000000101 -0.000001225 -0.000000510 39 1 -0.000000624 -0.000001263 -0.000000891 40 1 -0.000000493 -0.000000574 -0.000000556 41 1 -0.000000240 0.000000095 -0.000000136 42 1 -0.000000015 0.000001098 0.000000407 43 1 0.000000297 0.000001378 0.000000717 44 1 0.000000588 0.000000439 0.000000532 45 1 0.000000447 0.000000069 0.000000369 46 1 -0.000000673 0.000000526 -0.000000264 47 1 -0.000000694 0.000000986 -0.000000104 48 1 -0.000000580 0.000000987 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000595 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 0.000000047 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= -1.82D-11 DEPred=-2.55D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00253 0.00305 0.00412 0.00789 Eigenvalues --- 0.00924 0.01027 0.01401 0.01530 0.01646 Eigenvalues --- 0.01819 0.01903 0.02051 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02215 0.02225 0.02230 Eigenvalues --- 0.02238 0.02243 0.02262 0.02264 0.02270 Eigenvalues --- 0.02286 0.02297 0.02303 0.02336 0.02465 Eigenvalues --- 0.02517 0.02563 0.03007 0.03249 0.04384 Eigenvalues --- 0.04708 0.04961 0.05186 0.05422 0.05532 Eigenvalues --- 0.05610 0.05996 0.06731 0.06884 0.07183 Eigenvalues --- 0.07386 0.08450 0.08542 0.09544 0.12779 Eigenvalues --- 0.15221 0.15755 0.15819 0.15987 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16014 Eigenvalues --- 0.16017 0.16074 0.16266 0.17311 0.17487 Eigenvalues --- 0.18824 0.19437 0.21152 0.22035 0.22251 Eigenvalues --- 0.22721 0.23038 0.23321 0.23385 0.23713 Eigenvalues --- 0.24177 0.24555 0.24839 0.24974 0.25001 Eigenvalues --- 0.25159 0.25430 0.25711 0.25854 0.26811 Eigenvalues --- 0.27729 0.29216 0.29602 0.30259 0.30458 Eigenvalues --- 0.32367 0.33158 0.34062 0.34538 0.34662 Eigenvalues --- 0.34714 0.34849 0.34961 0.35081 0.35493 Eigenvalues --- 0.35533 0.35571 0.35596 0.35604 0.35725 Eigenvalues --- 0.35824 0.35941 0.36045 0.36284 0.36384 Eigenvalues --- 0.38862 0.40534 0.40603 0.42465 0.42765 Eigenvalues --- 0.43319 0.43668 0.46063 0.46119 0.46867 Eigenvalues --- 0.46984 0.47186 0.47293 0.47610 0.47812 Eigenvalues --- 0.48347 0.48693 0.49776 0.51850 0.52188 Eigenvalues --- 0.52724 0.53293 0.54036 0.55950 0.60048 Eigenvalues --- 0.64548 0.67064 1.30989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.24684913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36127661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 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 0.000240 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.743300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977899 7.926402 6.673203 2 9 0 -1.990500 10.818697 2.821767 3 9 0 2.366482 9.377828 -0.055844 4 8 0 1.084613 8.418775 4.468686 5 7 0 1.126035 11.196760 5.089683 6 7 0 2.141868 10.917892 5.937917 7 7 0 2.704295 12.620376 4.567922 8 7 0 -0.492102 7.381584 6.489922 9 7 0 3.768881 4.254805 11.990756 10 6 0 3.060125 11.794828 5.586292 11 6 0 1.482629 12.211051 4.283788 12 6 0 -0.101940 10.427917 5.115420 13 6 0 -0.055169 9.191387 4.179111 14 6 0 -1.350974 8.338847 4.373507 15 6 0 -1.368180 7.117347 3.443816 16 6 0 -1.477980 7.879387 5.803048 17 6 0 -2.193723 7.228954 8.033976 18 6 0 -0.874375 7.013035 7.765464 19 6 0 2.985234 4.722763 11.279118 20 6 0 0.121154 6.430271 8.682391 21 6 0 -0.114493 6.371659 10.060245 22 6 0 0.818107 5.810334 10.914303 23 6 0 2.013888 5.302252 10.397599 24 6 0 2.264567 5.362531 9.024191 25 6 0 1.322740 5.923031 8.178270 26 6 0 0.069151 9.649632 2.729422 27 6 0 1.178326 9.295784 1.965424 28 6 0 1.282402 9.735483 0.657631 29 6 0 0.319154 10.525749 0.057532 30 6 0 -0.792649 10.886037 0.808272 31 6 0 -0.894022 10.445763 2.114498 32 1 0 4.017928 11.846027 6.084938 33 1 0 0.829210 12.615829 3.524570 34 1 0 0.914567 7.975114 5.322576 35 1 0 -2.207738 8.974014 4.140215 36 1 0 -2.743979 7.003229 8.934600 37 1 0 -1.027659 6.782395 10.475252 38 1 0 0.628707 5.770981 11.980540 39 1 0 3.191992 4.968524 8.625206 40 1 0 1.511682 5.964473 7.112864 41 1 0 1.953724 8.678739 2.398034 42 1 0 0.439320 10.848509 -0.969360 43 1 0 -1.581454 11.502786 0.394744 44 1 0 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6.332036 9.531964 4.987430 5.952575 18 C 2.540095 6.337897 8.790237 4.084420 5.353971 19 C 8.187594 11.551845 12.269224 7.978399 9.147588 20 C 3.984893 7.619992 9.491384 4.757911 6.052831 21 C 4.699826 8.700063 10.841012 6.074049 7.037542 22 C 6.072424 9.922757 11.639099 6.958518 7.939434 23 C 6.758344 10.191149 11.225379 6.762269 7.981697 24 C 6.291584 9.292223 9.928749 5.611199 7.128453 25 C 4.977370 7.977294 8.990310 4.477327 6.114759 26 C 5.273277 2.370106 3.620679 2.360341 3.013543 27 C 6.427488 3.618570 2.346055 2.654100 3.657518 28 C 7.590128 4.070470 1.346178 4.036952 4.669354 29 C 7.835450 3.614045 2.349921 4.948085 5.140414 30 C 6.923307 2.343832 3.605760 4.796887 4.701955 31 C 5.609948 1.357046 4.059773 3.683188 3.673738 32 H 8.040592 6.914109 6.821179 4.791938 3.126520 33 H 6.811659 3.416780 5.066283 4.309507 2.133410 34 H 4.120420 4.772779 5.744830 0.977179 3.236968 35 H 2.847221 2.277795 6.220408 3.354960 4.117782 36 H 2.453749 7.245154 10.610543 6.050312 6.880850 37 H 4.423546 8.706010 11.364878 6.574060 7.288990 38 H 6.769141 10.780668 12.684785 7.977883 8.784664 39 H 7.115259 9.734612 9.771596 5.798444 7.453793 40 H 4.919227 7.364936 7.985741 3.632859 5.623061 41 H 6.569931 4.507313 2.584688 2.260649 3.777628 42 H 8.867067 4.503062 2.590630 5.991023 6.107770 43 H 7.359323 2.554553 4.506071 5.763336 5.428315 44 H 4.184261 2.295579 6.143224 3.359158 2.073842 45 H 3.537552 3.824175 6.767019 2.722675 2.043851 46 H 4.194043 4.642665 5.468898 2.622216 5.180115 47 H 3.433931 4.388662 6.570144 3.939314 5.960976 48 H 4.592904 3.472673 4.882122 3.366126 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443870 6.430861 0.000000 9 N 9.147719 11.234526 7.628361 0.000000 10 C 1.317518 1.358390 5.736862 9.918237 0.000000 11 C 2.200682 1.319373 5.664834 11.310445 2.087643 12 C 2.439519 3.602997 3.364763 10.018025 3.476899 13 C 3.301695 4.418572 2.967515 10.000750 4.296874 14 C 4.615062 5.900381 2.476535 10.045636 5.733450 15 C 5.743267 6.937723 3.180581 10.374667 6.788146 16 C 4.728002 6.441579 1.300600 8.885656 5.997671 17 C 6.066224 8.066693 2.302805 7.749472 7.378434 18 C 5.261706 7.380611 1.381654 6.857168 6.564650 19 C 8.223096 10.367804 6.488265 1.157375 9.078985 20 C 5.635084 7.868855 2.467387 5.383664 6.855790 21 C 6.538576 8.783942 3.729576 4.825820 7.713962 22 C 7.252855 9.497943 4.874487 3.505066 8.320367 23 C 7.172207 9.381723 5.086604 2.591389 8.148425 24 C 6.356270 8.528071 4.254212 3.505784 7.336654 25 C 5.535231 7.732899 2.876030 4.827177 6.649425 26 C 4.024808 4.376001 4.427235 11.338628 4.659346 27 C 4.397767 4.489375 5.188986 11.516498 4.785089 28 C 5.478887 5.063079 6.534932 12.831997 5.629646 29 C 6.168873 5.515431 7.205523 13.914999 6.300053 30 C 5.909794 5.419550 6.682266 13.777836 6.204777 31 C 4.904903 4.867866 5.356778 12.554326 5.432183 32 H 2.098250 2.150949 6.358902 9.621194 1.081043 33 H 3.229598 2.145821 6.159262 12.256618 3.146701 34 H 3.247284 5.034986 1.921899 8.151836 4.388984 35 H 5.092098 6.132450 3.316679 10.937179 6.148049 36 H 6.940907 8.961244 3.345228 7.701381 8.237610 37 H 6.909098 9.105276 4.065550 5.629589 8.107798 38 H 8.080448 10.303843 5.830707 3.487061 9.115094 39 H 6.612055 8.674690 4.894369 3.488426 7.473340 40 H 5.129717 7.224963 2.532076 5.640190 6.222631 41 H 4.192849 4.561609 4.940469 10.718503 4.593379 42 H 7.114349 6.239480 8.278165 14.917356 7.123252 43 H 6.703134 6.085398 7.437890 14.684237 6.970059 44 H 3.265676 3.955730 4.074293 10.945444 4.121021 45 H 2.526185 4.182536 2.756093 9.189907 3.750480 46 H 5.640560 6.967679 3.005593 9.657228 6.670427 47 H 6.641359 7.925732 3.474152 10.553570 7.747656 48 H 6.090945 6.952288 4.187150 11.338882 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390303 1.551731 0.000000 14 C 4.799096 2.544550 1.563241 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462296 2.976798 2.526441 1.506925 2.481680 17 C 7.238838 4.809043 4.825406 3.916775 4.665141 18 C 6.685575 4.390992 4.275307 3.672914 4.351019 19 C 10.356974 8.948218 8.923158 8.919990 9.277833 20 C 7.390450 5.362298 5.285299 4.937237 5.489340 21 C 8.367601 6.395677 6.522432 6.143102 6.775316 22 C 9.239832 7.469646 7.586629 7.340320 7.892801 23 C 9.240802 7.658367 7.620759 7.538759 7.942798 24 C 8.365708 6.821802 6.596675 6.599959 6.885987 25 C 7.398091 5.630699 5.345471 5.240337 5.575167 26 C 3.312830 2.515549 1.525465 2.537307 2.998125 27 C 3.737137 3.583752 2.536300 3.621043 3.662776 28 C 4.395173 4.718872 3.806043 4.763717 4.652210 29 C 4.696292 5.076329 4.348339 5.118546 5.092271 30 C 4.360249 4.386169 3.844252 4.417104 4.634691 31 C 3.670223 3.103747 2.557295 3.122662 3.615282 32 H 3.131313 4.463666 5.222013 6.637350 7.638462 33 H 1.080377 2.860909 3.596854 4.875087 5.921854 34 H 4.398288 2.663164 1.930601 2.483085 3.078382 35 H 4.910991 2.738474 2.163865 1.091745 2.153379 36 H 8.161843 5.770182 5.884931 4.952566 5.661674 37 H 8.608489 6.547869 6.811048 6.305423 7.047640 38 H 10.071926 8.327712 8.545710 8.269222 8.869944 39 H 8.615338 7.278295 6.938617 7.076339 7.229067 40 H 6.857423 5.149359 4.634102 4.619148 4.804647 41 H 4.031777 3.830087 2.733257 3.865106 3.816629 42 H 5.526353 6.123267 5.431144 6.168451 6.055143 43 H 5.001491 5.062518 4.689728 5.088634 5.345504 44 H 2.721174 1.089682 2.184855 2.813645 4.225610 45 H 3.297896 1.089290 2.176762 2.737407 4.183102 46 H 6.078132 4.222279 2.783730 2.169243 1.091266 47 H 6.848156 4.710951 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027196 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753900 2.487133 3.717497 1.398299 26 C 3.869698 6.254485 5.762257 10.289552 6.767927 27 C 4.877448 7.243606 6.562392 10.531967 7.378782 28 C 6.126999 8.530921 7.911050 11.867729 8.756124 29 C 6.576008 8.989275 8.554291 12.911491 9.549887 30 C 5.870044 8.218764 7.962999 12.723874 9.093440 31 C 4.531301 6.861290 6.611915 11.480053 7.764791 32 H 6.783709 7.981273 7.079309 8.876196 7.159751 33 H 5.740076 7.647960 7.230400 11.273062 8.084899 34 H 2.442192 4.191648 3.177045 7.095480 3.782117 35 H 2.120322 4.266943 4.331942 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742070 2.723901 4.581659 2.158266 38 H 6.858930 5.066277 4.644224 2.672822 3.401479 39 H 6.184363 5.870692 4.631903 2.673274 3.401474 40 H 3.784256 4.022111 2.686752 4.590301 2.148011 41 H 4.899967 7.146121 6.291425 9.776882 6.921494 42 H 7.639191 10.054559 9.629840 13.929524 10.619716 43 H 6.510721 8.774873 8.659408 13.612235 9.864806 44 H 3.388143 5.161124 5.010925 9.859645 6.123427 45 H 2.569085 3.955601 3.546955 8.106573 4.479205 46 H 2.769365 4.791848 4.198428 8.597348 5.102303 47 H 2.685188 4.464844 4.392070 9.447402 5.587838 48 H 3.436919 5.698819 5.407270 10.257794 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032422 9.071573 9.026775 7.926109 6.719300 27 C 8.703333 9.610440 9.367392 8.153318 7.070769 28 C 10.083441 10.991892 10.726397 9.491401 8.431870 29 C 10.839685 11.847091 11.707862 10.528268 9.388215 30 C 10.316904 11.423186 11.445982 10.361324 9.133629 31 C 8.963307 10.092332 10.174547 9.141104 7.882796 32 H 7.927715 8.366075 8.089266 7.331385 6.835786 33 H 9.088195 10.046046 10.105959 9.215010 8.166642 34 H 5.106421 5.996915 5.840253 4.727584 3.540147 35 H 6.797108 8.065536 8.393975 7.543046 6.170791 36 H 2.929190 4.246255 5.260322 5.271191 4.275168 37 H 1.083886 2.131789 3.383469 3.867860 3.396911 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264963 9.057826 8.683164 7.416187 6.434532 42 H 11.916421 12.913099 12.745509 11.545499 10.426884 43 H 11.040940 12.199305 12.305699 11.267741 10.007562 44 H 7.077505 8.229752 8.540656 7.772392 6.543801 45 H 5.410135 6.503496 6.798466 6.086525 4.904968 46 H 6.455419 7.445022 7.325302 6.172190 4.940600 47 H 6.782294 7.941031 8.096741 7.135098 5.821151 48 H 7.837372 8.942402 8.944947 7.837968 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628186 5.615824 6.433752 7.194003 7.204613 33 H 3.163586 3.684498 4.089147 4.080312 3.605674 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762430 4.037163 4.988918 5.045926 4.093917 36 H 7.308994 8.319237 9.601311 10.029620 9.215265 37 H 8.331982 9.143340 10.509177 11.151479 10.504552 38 H 10.046902 10.631504 12.014694 12.839851 12.369464 39 H 8.150165 8.193457 9.479066 10.608534 10.582949 40 H 5.905579 6.140431 7.479514 8.485580 8.323438 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319654 3.649151 4.728176 5.434019 5.217840 47 H 4.008033 4.724401 5.634193 5.957528 5.405625 48 H 2.672063 3.194740 3.927612 4.237053 3.851066 31 32 33 34 35 31 C 0.000000 32 H 6.469342 0.000000 33 H 3.109184 4.161250 0.000000 34 H 4.434734 5.019563 4.977585 0.000000 35 H 2.827618 7.126662 4.781725 3.484905 0.000000 36 H 7.860482 8.791852 8.575394 5.232231 5.211303 37 H 9.129092 8.388872 9.262229 5.634261 6.806502 38 H 11.023206 9.118724 10.880973 7.019146 8.931715 39 H 9.438484 7.378021 9.491076 5.013344 8.081843 40 H 7.131131 6.475383 7.588291 2.757600 5.632766 41 H 3.363394 5.280712 4.246681 3.182433 4.521078 42 H 3.383813 7.972741 4.844672 6.933305 6.052141 43 H 2.132467 7.990570 4.104386 6.554245 4.562398 44 H 2.799280 5.158582 2.679471 3.644370 2.562169 45 H 4.098632 4.601352 3.784788 2.558894 3.028502 46 H 4.242476 7.413634 6.256989 2.654905 3.060089 47 H 4.429260 8.595243 6.840414 3.883514 2.514431 48 H 3.070030 7.888277 5.749650 3.755773 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316922 0.000000 38 H 4.708630 2.456094 0.000000 39 H 6.282635 4.951591 4.297980 0.000000 40 H 4.744300 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816247 10.101246 7.353685 5.458230 42 H 11.090897 12.233742 13.911042 11.584781 9.504005 43 H 9.722481 11.144749 13.113699 11.542223 9.239781 44 H 6.056796 7.088091 9.033730 8.287169 6.107793 45 H 4.864081 5.513251 7.319443 6.656398 4.598450 46 H 5.799440 6.885695 8.469050 6.399411 4.061763 47 H 5.351841 6.962859 8.869227 7.554759 5.163889 48 H 6.691991 8.110932 9.929680 8.105630 5.719812 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770218 0.000000 46 H 3.490837 6.387816 6.051256 4.763352 4.411029 47 H 4.893581 6.870727 5.983907 4.909984 4.828808 48 H 3.557779 5.132186 4.545761 4.418206 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299614 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596350063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000021 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2942 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2959 2784. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000008 0.000000706 0.000000181 2 9 0.000000429 0.000001021 0.000000610 3 9 -0.000000264 0.000000434 -0.000000098 4 8 -0.000000115 -0.000000154 0.000000082 5 7 0.000000418 0.000000112 0.000000292 6 7 0.000000762 -0.000000357 0.000000358 7 7 0.000000991 -0.000000332 0.000000559 8 7 -0.000000296 -0.000000007 -0.000000062 9 7 -0.000000575 -0.000001981 -0.000001163 10 6 0.000000952 -0.000001005 0.000000319 11 6 0.000000937 -0.000000251 0.000000514 12 6 0.000000312 -0.000000199 0.000000350 13 6 0.000000143 0.000000730 0.000000076 14 6 -0.000000187 0.000000366 0.000000235 15 6 -0.000000456 0.000000863 -0.000000068 16 6 -0.000000135 0.000000523 0.000000048 17 6 -0.000000154 0.000000247 -0.000000009 18 6 -0.000000087 -0.000000094 -0.000000292 19 6 -0.000000281 -0.000001786 -0.000000791 20 6 -0.000000226 -0.000000518 -0.000000246 21 6 -0.000000101 -0.000000695 -0.000000400 22 6 -0.000000063 -0.000001111 -0.000000578 23 6 -0.000000547 -0.000001206 -0.000000700 24 6 -0.000000557 -0.000001076 -0.000000812 25 6 -0.000000300 -0.000000813 -0.000000518 26 6 -0.000000071 0.000000534 0.000000231 27 6 -0.000000062 0.000000398 -0.000000018 28 6 -0.000000219 0.000000568 0.000000336 29 6 -0.000000001 0.000001003 0.000000258 30 6 0.000000250 0.000001096 0.000000451 31 6 0.000000127 0.000000866 0.000000644 32 1 0.000000916 -0.000000996 0.000000207 33 1 0.000000862 0.000000225 0.000000638 34 1 -0.000000110 -0.000000104 -0.000000180 35 1 -0.000000079 0.000000912 0.000000303 36 1 -0.000000032 0.000000162 0.000000048 37 1 0.000000004 -0.000000488 -0.000000155 38 1 -0.000000088 -0.000001195 -0.000000508 39 1 -0.000000613 -0.000001336 -0.000000898 40 1 -0.000000526 -0.000000607 -0.000000562 41 1 -0.000000272 0.000000160 -0.000000162 42 1 -0.000000031 0.000001102 0.000000412 43 1 0.000000260 0.000001383 0.000000684 44 1 0.000000600 0.000000456 0.000000533 45 1 0.000000522 0.000000019 0.000000311 46 1 -0.000000755 0.000000530 -0.000000314 47 1 -0.000000722 0.000000949 -0.000000116 48 1 -0.000000568 0.000000946 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000060 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= 6.59D-11 DEPred=-2.74D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00292 0.00327 0.00410 0.00776 Eigenvalues --- 0.00919 0.01021 0.01399 0.01535 0.01645 Eigenvalues --- 0.01819 0.01903 0.02057 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02230 Eigenvalues --- 0.02238 0.02242 0.02262 0.02264 0.02270 Eigenvalues --- 0.02287 0.02297 0.02303 0.02337 0.02466 Eigenvalues --- 0.02516 0.02560 0.03004 0.03251 0.04382 Eigenvalues --- 0.04705 0.04945 0.05182 0.05419 0.05529 Eigenvalues --- 0.05611 0.05999 0.06729 0.06811 0.07113 Eigenvalues --- 0.07340 0.08434 0.08546 0.09533 0.12772 Eigenvalues --- 0.15157 0.15732 0.15816 0.15988 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16018 0.16079 0.16261 0.17302 0.17435 Eigenvalues --- 0.18834 0.19424 0.21116 0.22035 0.22213 Eigenvalues --- 0.22782 0.23055 0.23283 0.23385 0.23733 Eigenvalues --- 0.24174 0.24556 0.24838 0.24962 0.25001 Eigenvalues --- 0.25119 0.25315 0.25724 0.25859 0.26671 Eigenvalues --- 0.27682 0.29184 0.29598 0.30236 0.30536 Eigenvalues --- 0.32329 0.33159 0.34041 0.34537 0.34659 Eigenvalues --- 0.34712 0.34843 0.34956 0.35074 0.35494 Eigenvalues --- 0.35532 0.35571 0.35595 0.35603 0.35722 Eigenvalues --- 0.35822 0.35942 0.36042 0.36283 0.36384 Eigenvalues --- 0.38821 0.40508 0.40623 0.42474 0.42761 Eigenvalues --- 0.43265 0.43613 0.46033 0.46116 0.46873 Eigenvalues --- 0.46981 0.47225 0.47305 0.47597 0.47827 Eigenvalues --- 0.48334 0.48693 0.49766 0.51845 0.52161 Eigenvalues --- 0.52720 0.53318 0.54042 0.55908 0.60025 Eigenvalues --- 0.64481 0.67040 1.30920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.41378538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41201807D-03 Quartic linear search produced a step of -0.87887. Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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 0.000037 0.000004 NO Predicted change in Energy=-2.250079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926449 6.673218 2 9 0 -1.990514 10.818678 2.821753 3 9 0 2.366495 9.377846 -0.055837 4 8 0 1.084620 8.418800 4.468696 5 7 0 1.126012 11.196778 5.089688 6 7 0 2.141826 10.917931 5.937952 7 7 0 2.704284 12.620379 4.567925 8 7 0 -0.492099 7.381576 6.489919 9 7 0 3.768870 4.254751 11.990735 10 6 0 3.060092 11.794857 5.586324 11 6 0 1.482625 12.211047 4.283774 12 6 0 -0.101960 10.427929 5.115414 13 6 0 -0.055171 9.191396 4.179111 14 6 0 -1.350966 8.338840 4.373505 15 6 0 -1.368147 7.117331 3.443826 16 6 0 -1.477974 7.879393 5.803049 17 6 0 -2.193708 7.228997 8.033990 18 6 0 -0.874368 7.013048 7.765468 19 6 0 2.985226 4.722721 11.279101 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114466 6.371697 10.060249 22 6 0 0.818130 5.810358 10.914302 23 6 0 2.013883 5.302224 10.397588 24 6 0 2.264540 5.362465 9.024174 25 6 0 1.322717 5.922979 8.178258 26 6 0 0.069150 9.649636 2.729420 27 6 0 1.178332 9.295796 1.965428 28 6 0 1.282408 9.735491 0.657633 29 6 0 0.319154 10.525745 0.057528 30 6 0 -0.792657 10.886024 0.808262 31 6 0 -0.894030 10.445753 2.114490 32 1 0 4.017884 11.846069 6.084989 33 1 0 0.829223 12.615806 3.524531 34 1 0 0.914571 7.975128 5.322579 35 1 0 -2.207737 8.973992 4.140200 36 1 0 -2.743960 7.003291 8.934622 37 1 0 -1.027611 6.782474 10.475263 38 1 0 0.628747 5.771035 11.980544 39 1 0 3.191945 4.968416 8.625181 40 1 0 1.511641 5.964392 7.112848 41 1 0 1.953735 8.678762 2.398043 42 1 0 0.439320 10.848503 -0.969365 43 1 0 -1.581467 11.502762 0.394728 44 1 0 -0.929557 11.081287 4.840437 45 1 0 -0.240747 10.104610 6.146314 46 1 0 -0.485589 6.499240 3.616791 47 1 0 -2.258746 6.512938 3.627400 48 1 0 -1.376595 7.427116 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916672 0.000000 3 F 8.714878 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481293 3.872883 5.596761 2.846841 0.000000 6 N 5.975031 5.176561 6.192563 3.085783 1.352474 7 N 7.665002 5.323192 5.657499 4.504045 2.188566 8 N 2.551392 5.245412 7.416439 2.765361 4.374322 9 N 9.342164 12.661985 13.165586 9.006974 10.139078 10 C 7.252796 5.839898 6.177135 4.068088 2.084469 11 C 6.630487 4.017324 5.257421 3.817557 1.343656 12 C 4.117655 2.996698 5.825614 2.421325 1.449036 13 C 4.045109 2.869847 4.882008 1.407085 2.499180 14 C 2.847035 2.994420 5.875212 2.438756 3.849175 15 C 3.697959 3.804508 5.595097 2.959771 5.056835 16 C 1.734686 4.217845 7.166020 2.939106 4.277227 17 C 1.718449 6.332022 9.531962 4.987424 5.952541 18 C 2.540095 6.337895 8.790237 4.084419 5.353962 19 C 8.187594 11.551858 12.269223 7.978404 9.147619 20 C 3.984893 7.619996 9.491383 4.757913 6.052837 21 C 4.699828 8.700058 10.841000 6.074035 7.037519 22 C 6.072425 9.922756 11.639087 6.958508 7.939424 23 C 6.758344 10.191159 11.225378 6.762273 7.981722 24 C 6.291582 9.292243 9.928760 5.611219 7.128509 25 C 4.977368 7.977312 8.990322 4.477350 6.114811 26 C 5.273265 2.370106 3.620679 2.360342 3.013548 27 C 6.427482 3.618570 2.346055 2.654101 3.657522 28 C 7.590123 4.070470 1.346178 4.036953 4.669360 29 C 7.835442 3.614045 2.349921 4.948086 5.140422 30 C 6.923295 2.343832 3.605760 4.796888 4.701964 31 C 5.609933 1.357046 4.059773 3.683189 3.673746 32 H 8.040534 6.914123 6.821214 4.791933 3.126520 33 H 6.811634 3.416795 5.066224 4.309471 2.133410 34 H 4.120411 4.772780 5.744829 0.977179 3.236970 35 H 2.847218 2.277795 6.220403 3.354961 4.117788 36 H 2.453749 7.245137 10.610542 6.050305 6.880809 37 H 4.423548 8.705994 11.364857 6.574035 7.288936 38 H 6.769142 10.780662 12.684767 7.977866 8.784638 39 H 7.115257 9.734640 9.771618 5.798477 7.453877 40 H 4.919223 7.364962 7.985767 3.632906 5.623144 41 H 6.569928 4.507313 2.584688 2.260651 3.777629 42 H 8.867060 4.503062 2.590631 5.991024 6.107779 43 H 7.359309 2.554553 4.506071 5.763337 5.428325 44 H 4.184224 2.295578 6.143221 3.359158 2.073844 45 H 3.537503 3.824171 6.767021 2.722675 2.043849 46 H 4.194067 4.642674 5.468907 2.622214 5.180110 47 H 3.433975 4.388668 6.570143 3.939312 5.960975 48 H 4.592929 3.472687 4.882116 3.366119 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430862 0.000000 9 N 9.147755 11.234553 7.628360 0.000000 10 C 1.317518 1.358390 5.736863 9.918268 0.000000 11 C 2.200682 1.319373 5.664839 11.310474 2.087643 12 C 2.439518 3.602997 3.364779 10.018058 3.476899 13 C 3.301703 4.418562 2.967522 10.000761 4.296873 14 C 4.615063 5.900375 2.476533 10.045631 5.733447 15 C 5.743269 6.937711 3.180561 10.374631 6.788140 16 C 4.727987 6.441565 1.300600 8.885655 5.997655 17 C 6.066174 8.066656 2.302805 7.749472 7.378385 18 C 5.261687 7.380595 1.381654 6.857168 6.564627 19 C 8.223128 10.367826 6.488264 1.157375 9.079010 20 C 5.635081 7.868851 2.467387 5.383664 6.855782 21 C 6.538534 8.783906 3.729574 4.825820 7.713915 22 C 7.252830 9.497919 4.874484 3.505066 8.320335 23 C 7.172230 9.381738 5.086603 2.591389 8.148441 24 C 6.356338 8.528121 4.254212 3.505784 7.336714 25 C 5.535292 7.732943 2.876031 4.827176 6.649477 26 C 4.024827 4.375997 4.427239 11.338636 4.659357 27 C 4.397794 4.489362 5.188988 11.516501 4.785103 28 C 5.478917 5.063071 6.534933 12.831999 5.629666 29 C 6.168900 5.515435 7.205524 13.915004 6.300077 30 C 5.909816 5.419562 6.682269 13.777845 6.204799 31 C 4.904919 4.867875 5.356781 12.554336 5.432200 32 H 2.098250 2.150949 6.358900 9.621224 1.081043 33 H 3.229598 2.145821 6.159268 12.256646 3.146701 34 H 3.247296 5.034971 1.921902 8.151842 4.388981 35 H 5.092102 6.132457 3.316682 10.937183 6.148054 36 H 6.940846 8.961199 3.345228 7.701380 8.237549 37 H 6.909018 9.105208 4.065546 5.629589 8.107714 38 H 8.080400 10.303799 5.830704 3.487061 9.115038 39 H 6.612162 8.674772 4.894371 3.488425 7.473442 40 H 5.129821 7.225039 2.532079 5.640190 6.222724 41 H 4.192877 4.561585 4.940470 10.718504 4.593388 42 H 7.114378 6.239486 8.278166 14.917361 7.123278 43 H 6.703153 6.085417 7.437892 14.684248 6.970083 44 H 3.265673 3.955739 4.074312 10.945482 4.121023 45 H 2.526175 4.182537 2.756112 9.189947 3.750475 46 H 5.640560 6.967660 3.005565 9.657178 6.670417 47 H 6.641359 7.925723 3.474131 10.553527 7.747650 48 H 6.090951 6.952279 4.187133 11.338843 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390290 1.551730 0.000000 14 C 4.799092 2.544551 1.563242 0.000000 15 C 5.897318 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976792 2.526440 1.506924 2.481680 17 C 7.238810 4.809019 4.825396 3.916774 4.665151 18 C 6.685567 4.390991 4.275306 3.672912 4.351009 19 C 10.357000 8.948249 8.923168 8.919985 9.277799 20 C 7.390453 5.362310 5.285304 4.937234 5.489320 21 C 8.367579 6.395667 6.522423 6.143097 6.775304 22 C 9.239821 7.469647 7.586625 7.340315 7.892782 23 C 9.240822 7.658394 7.620768 7.538755 7.942767 24 C 8.365756 6.821851 6.596697 6.599956 6.885946 25 C 7.398134 5.630745 5.345494 5.240335 5.575130 26 C 3.312817 2.515549 1.525465 2.537308 2.998127 27 C 3.737113 3.583753 2.536301 3.621042 3.662776 28 C 4.395152 4.718872 3.806042 4.763716 4.652212 29 C 4.696282 5.076329 4.348339 5.118546 5.092277 30 C 4.360250 4.386168 3.844252 4.417105 4.634699 31 C 3.670224 3.103746 2.557295 3.122663 3.615289 32 H 3.131313 4.463666 5.222015 6.637348 7.638458 33 H 1.080377 2.860912 3.596834 4.875082 5.921839 34 H 4.398274 2.663172 1.930603 2.483080 3.078365 35 H 4.910999 2.738479 2.163867 1.091745 2.153379 36 H 8.161809 5.770152 5.884920 4.952566 5.661688 37 H 8.608439 6.547835 6.811026 6.305417 7.047638 38 H 10.071898 8.327701 8.545699 8.269216 8.869930 39 H 8.615410 7.278362 6.938650 7.076337 7.229019 40 H 6.857492 5.149428 4.634141 4.619146 4.804598 41 H 4.031745 3.830088 2.733258 3.865106 3.816625 42 H 5.526344 6.123267 5.431144 6.168451 6.055149 43 H 5.001500 5.062517 4.689727 5.088634 5.345513 44 H 2.721186 1.089682 2.184856 2.813651 4.225617 45 H 3.297900 1.089290 2.176761 2.737405 4.183099 46 H 6.078114 4.222278 2.783732 2.169244 1.091266 47 H 6.848148 4.710951 3.512017 2.171325 1.091859 48 H 5.883796 4.244582 2.834234 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452214 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762256 10.289560 6.767930 27 C 4.877448 7.243602 6.562391 10.531970 7.378783 28 C 6.126999 8.530917 7.911048 11.867731 8.756124 29 C 6.576006 8.989270 8.554289 12.911496 9.549888 30 C 5.870042 8.218756 7.962997 12.723882 9.093442 31 C 4.531298 6.861281 6.611913 11.480062 7.764794 32 H 6.783691 7.981218 7.079282 8.876220 7.159738 33 H 5.740071 7.647944 7.230399 11.273088 8.084907 34 H 2.442189 4.191642 3.177043 7.095486 3.782118 35 H 2.120322 4.266943 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742075 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291424 9.776883 6.921494 42 H 7.639190 10.054555 9.629838 13.929528 10.619717 43 H 6.510718 8.774864 8.659406 13.612245 9.864808 44 H 3.388143 5.161105 5.010930 9.859680 6.123444 45 H 2.569076 3.955569 3.546954 8.106610 4.479222 46 H 2.769364 4.791855 4.198412 8.597300 5.102273 47 H 2.685192 4.464864 4.392063 9.447362 5.587817 48 H 3.436919 5.698829 5.407261 10.257758 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032412 9.071567 9.026781 7.926128 6.719318 27 C 8.703322 9.610431 9.367395 8.153333 7.070785 28 C 10.083429 10.991883 10.726399 9.491415 8.431884 29 C 10.839676 11.847084 11.707866 10.528282 9.388229 30 C 10.316896 11.423181 11.445989 10.361340 9.133645 31 C 8.963300 10.092328 10.174555 9.141123 7.882813 32 H 7.927658 8.366033 8.089279 7.331449 6.835839 33 H 9.088182 10.046042 10.105979 9.215051 8.166679 34 H 5.106410 5.996907 5.840258 4.727603 3.540170 35 H 6.797109 8.065538 8.393977 7.543049 6.170794 36 H 2.929195 4.246258 5.260320 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264951 9.057815 8.683165 7.416202 6.434548 42 H 11.916411 12.913092 12.745512 11.545513 10.426897 43 H 11.040933 12.199302 12.305707 11.267757 10.007577 44 H 7.077503 8.229760 8.540687 7.772441 6.543847 45 H 5.410126 6.503501 6.798499 6.086582 4.905023 46 H 6.455397 7.444992 7.325258 6.172136 4.940549 47 H 6.782288 7.941016 8.096705 7.135046 5.821103 48 H 7.837359 8.942382 8.944914 7.837928 6.554813 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628202 5.615847 6.433783 7.194036 7.204640 33 H 3.163555 3.684447 4.089094 4.080274 3.605657 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045922 4.093914 36 H 7.308985 8.319232 9.601307 10.029614 9.215255 37 H 8.331962 9.143318 10.509156 11.151460 10.504534 38 H 10.046889 10.631488 12.014678 12.839837 12.369454 39 H 8.150194 8.193483 9.479091 10.608558 10.582975 40 H 5.905610 6.140462 7.479541 8.485605 8.323463 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974347 4.039221 45 H 3.460954 4.488628 5.708053 6.128961 5.423100 46 H 3.319662 3.649159 4.728186 5.434032 5.217854 47 H 4.008034 4.724400 5.634193 5.957530 5.405630 48 H 2.672064 3.194734 3.927610 4.237058 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469362 0.000000 33 H 3.109172 4.161249 0.000000 34 H 4.434734 5.019563 4.977565 0.000000 35 H 2.827615 7.126667 4.781734 3.484904 0.000000 36 H 7.860470 8.791782 8.575374 5.232224 5.211303 37 H 9.129074 8.388774 9.262196 5.634238 6.806502 38 H 11.023197 9.118654 10.880957 7.019132 8.931717 39 H 9.438512 7.378134 9.491136 5.013375 8.081847 40 H 7.131159 6.475482 7.588347 2.757646 5.632769 41 H 3.363394 5.280731 4.246625 3.182433 4.521075 42 H 3.383813 7.972777 4.844635 6.933304 6.052136 43 H 2.132467 7.990598 4.104383 6.554245 4.562395 44 H 2.799278 5.158582 2.679490 3.644378 2.562180 45 H 4.098630 4.601345 3.784797 2.558904 3.028504 46 H 4.242487 7.413626 6.256966 2.654883 3.060090 47 H 4.429264 8.595238 6.840404 3.883500 2.514429 48 H 3.070040 7.888278 5.749633 3.755754 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816225 10.101228 7.353712 5.458263 42 H 11.090892 12.233723 13.911028 11.584804 9.504029 43 H 9.722470 11.144732 13.113690 11.542248 9.239804 44 H 6.056770 7.088065 9.033727 8.287235 6.107856 45 H 4.864043 5.513215 7.319435 6.656473 4.598527 46 H 5.799451 6.885684 8.469025 6.399347 4.061699 47 H 5.351868 6.962871 8.869220 7.554693 5.163822 48 H 6.692005 8.110929 9.929664 8.105581 5.719765 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973426 4.512976 0.000000 45 H 4.571469 7.186707 6.069028 1.770219 0.000000 46 H 3.490840 6.387829 6.051270 4.763357 4.411023 47 H 4.893578 6.870729 5.983913 4.909992 4.828805 48 H 3.557768 5.132192 4.545774 4.418215 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599550237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-43334.chk" B after Tr= -0.000014 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000022 0.000019 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2450 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000027 0.000000517 0.000000161 2 9 0.000000347 0.000001067 0.000000660 3 9 -0.000000324 0.000000440 -0.000000031 4 8 -0.000000172 -0.000000098 -0.000000059 5 7 0.000000596 -0.000000173 0.000000396 6 7 0.000000846 -0.000000780 0.000000069 7 7 0.000000877 -0.000000427 0.000000639 8 7 -0.000000165 0.000000156 -0.000000171 9 7 -0.000000559 -0.000001975 -0.000001140 10 6 0.000000907 -0.000000655 0.000000248 11 6 0.000000846 0.000000098 0.000000559 12 6 0.000000392 0.000000191 0.000000375 13 6 0.000000078 0.000000236 0.000000157 14 6 -0.000000125 0.000000635 0.000000103 15 6 -0.000000587 0.000000754 -0.000000112 16 6 -0.000000182 0.000000443 -0.000000006 17 6 -0.000000024 0.000000228 0.000000022 18 6 -0.000000238 -0.000000172 0.000000023 19 6 -0.000000164 -0.000001863 -0.000000674 20 6 -0.000000204 -0.000000507 -0.000000385 21 6 -0.000000131 -0.000000753 -0.000000386 22 6 -0.000000343 -0.000001008 -0.000000481 23 6 -0.000000433 -0.000001252 -0.000000809 24 6 -0.000000453 -0.000001102 -0.000000870 25 6 -0.000000483 -0.000000625 -0.000000515 26 6 0.000000061 0.000000560 0.000000215 27 6 -0.000000161 0.000000393 0.000000078 28 6 -0.000000120 0.000000596 0.000000080 29 6 0.000000011 0.000000943 0.000000370 30 6 0.000000160 0.000001114 0.000000531 31 6 0.000000194 0.000000881 0.000000439 32 1 0.000000907 -0.000001086 0.000000222 33 1 0.000000848 0.000000226 0.000000730 34 1 -0.000000107 -0.000000072 -0.000000138 35 1 0.000000033 0.000000945 0.000000355 36 1 -0.000000066 0.000000181 0.000000014 37 1 0.000000027 -0.000000550 -0.000000179 38 1 -0.000000078 -0.000001240 -0.000000498 39 1 -0.000000591 -0.000001288 -0.000000880 40 1 -0.000000496 -0.000000599 -0.000000560 41 1 -0.000000252 0.000000110 -0.000000129 42 1 -0.000000004 0.000001104 0.000000392 43 1 0.000000296 0.000001394 0.000000704 44 1 0.000000599 0.000000415 0.000000535 45 1 0.000000463 0.000000066 0.000000357 46 1 -0.000000718 0.000000552 -0.000000293 47 1 -0.000000701 0.000000989 -0.000000098 48 1 -0.000000580 0.000000987 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000081 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= -5.96D-11 DEPred=-2.25D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00155 0.00264 0.00304 0.00418 0.00801 Eigenvalues --- 0.00907 0.01031 0.01449 0.01529 0.01658 Eigenvalues --- 0.01820 0.01906 0.02048 0.02123 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02225 0.02231 Eigenvalues --- 0.02238 0.02246 0.02262 0.02264 0.02270 Eigenvalues --- 0.02285 0.02297 0.02302 0.02340 0.02457 Eigenvalues --- 0.02518 0.02579 0.03006 0.03256 0.04383 Eigenvalues --- 0.04712 0.04970 0.05216 0.05423 0.05535 Eigenvalues --- 0.05610 0.05993 0.06737 0.06913 0.07182 Eigenvalues --- 0.07535 0.08499 0.08546 0.09558 0.12709 Eigenvalues --- 0.15420 0.15746 0.15840 0.15988 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16018 0.16094 0.16275 0.17323 0.17649 Eigenvalues --- 0.18815 0.19458 0.21141 0.22035 0.22273 Eigenvalues --- 0.22613 0.23035 0.23356 0.23456 0.23744 Eigenvalues --- 0.24178 0.24546 0.24829 0.24975 0.25001 Eigenvalues --- 0.25196 0.25412 0.25741 0.25872 0.26818 Eigenvalues --- 0.27786 0.29292 0.29613 0.30266 0.30630 Eigenvalues --- 0.32450 0.33174 0.34089 0.34563 0.34667 Eigenvalues --- 0.34715 0.34881 0.34962 0.35081 0.35498 Eigenvalues --- 0.35534 0.35571 0.35597 0.35607 0.35723 Eigenvalues --- 0.35819 0.35944 0.36047 0.36301 0.36402 Eigenvalues --- 0.39000 0.40557 0.40844 0.42437 0.42789 Eigenvalues --- 0.43353 0.43697 0.46083 0.46171 0.46849 Eigenvalues --- 0.46989 0.47233 0.47313 0.47612 0.47845 Eigenvalues --- 0.48372 0.48703 0.49801 0.51808 0.52181 Eigenvalues --- 0.52713 0.53235 0.54037 0.55938 0.60040 Eigenvalues --- 0.64700 0.67099 1.31032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.96838166D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33683 0.66317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 -0.00000 2.10948 A44 2.24527 0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 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A73 2.07459 0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14046 -0.00000 -0.00000 0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 -0.00000 0.00000 2.06143 A76 2.09951 -0.00000 -0.00000 0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 -0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 -0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 -0.00000 0.00000 0.00000 2.05361 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 -0.00000 0.00000 -0.00000 3.11348 D3 0.00685 0.00000 -0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 -0.00000 0.00000 -0.00000 -3.11445 D5 1.26883 -0.00000 -0.00001 0.00000 -0.00001 1.26882 D6 -0.83883 -0.00000 -0.00001 0.00000 -0.00001 -0.83884 D7 -2.93753 0.00000 -0.00001 0.00000 -0.00001 -2.93754 D8 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 0.00000 0.00001 0.00000 0.00001 3.11798 D10 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 D11 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D12 -3.11586 -0.00000 -0.00001 -0.00000 -0.00001 -3.11587 D13 0.03466 0.00000 -0.00001 -0.00000 -0.00001 0.03466 D14 -1.56074 0.00000 0.00001 0.00001 0.00002 -1.56072 D15 2.58006 0.00000 0.00002 0.00001 0.00002 2.58008 D16 0.54031 0.00000 0.00002 0.00001 0.00002 0.54034 D17 1.55075 0.00000 0.00002 0.00001 0.00003 1.55078 D18 -0.59164 0.00000 0.00002 0.00001 0.00003 -0.59161 D19 -2.63138 0.00000 0.00002 0.00001 0.00003 -2.63135 D20 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D21 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D22 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D24 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D25 3.13368 -0.00000 -0.00000 0.00000 0.00000 3.13368 D26 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D27 -3.12024 -0.00000 0.00000 -0.00000 0.00000 -3.12024 D28 0.01298 0.00000 0.00000 -0.00000 -0.00000 0.01298 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D30 0.92556 0.00000 0.00001 0.00001 0.00001 0.92557 D31 3.04082 0.00000 0.00001 0.00001 0.00001 3.04083 D32 -1.12382 0.00000 0.00001 0.00001 0.00001 -1.12380 D33 3.05157 0.00000 0.00000 0.00001 0.00001 3.05158 D34 -1.11635 0.00000 0.00000 0.00001 0.00001 -1.11634 D35 1.00220 0.00000 0.00000 0.00000 0.00001 1.00221 D36 -1.14128 0.00000 0.00000 0.00001 0.00001 -1.14127 D37 0.97398 0.00000 0.00000 0.00001 0.00001 0.97399 D38 3.09253 0.00000 0.00000 0.00000 0.00001 3.09254 D39 -1.05446 0.00000 -0.00000 0.00000 -0.00000 -1.05446 D40 1.07542 0.00000 -0.00000 0.00000 -0.00000 1.07542 D41 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D42 3.11902 0.00000 -0.00000 0.00000 -0.00000 3.11902 D43 -1.03429 0.00000 -0.00000 0.00000 -0.00000 -1.03429 D44 1.03112 0.00000 -0.00000 0.00000 -0.00000 1.03112 D45 1.00887 -0.00000 -0.00000 0.00000 -0.00000 1.00887 D46 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D47 -1.07903 0.00000 -0.00000 0.00000 -0.00000 -1.07903 D48 -0.01030 0.00000 -0.00000 -0.00000 -0.00000 -0.01030 D49 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D50 2.06740 -0.00000 -0.00000 0.00000 -0.00000 2.06740 D51 -1.05854 -0.00000 -0.00000 0.00000 -0.00000 -1.05854 D52 -2.10685 0.00000 -0.00000 -0.00000 -0.00000 -2.10685 D53 1.05039 0.00000 -0.00000 -0.00000 -0.00000 1.05039 D54 1.00340 0.00000 -0.00000 0.00000 -0.00000 1.00340 D55 3.09753 0.00000 -0.00000 0.00000 -0.00000 3.09753 D56 -1.09500 0.00000 -0.00000 0.00000 -0.00000 -1.09500 D57 -1.14062 -0.00000 -0.00000 0.00000 -0.00000 -1.14062 D58 0.95352 -0.00000 -0.00000 0.00000 -0.00000 0.95351 D59 3.04418 -0.00000 -0.00000 0.00000 -0.00000 3.04417 D60 3.08001 0.00000 -0.00000 0.00000 -0.00000 3.08001 D61 -1.10905 0.00000 -0.00000 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-0.01035 D80 3.11360 0.00000 0.00000 -0.00000 0.00000 3.11360 D81 -3.13269 -0.00000 -0.00000 -0.00000 -0.00000 -3.13269 D82 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D83 0.00718 -0.00000 -0.00000 0.00000 -0.00000 0.00718 D84 3.14094 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D85 0.00657 0.00000 -0.00000 -0.00000 -0.00000 0.00657 D86 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D87 -3.11759 0.00000 -0.00000 0.00000 -0.00000 -3.11759 D88 0.01497 0.00000 -0.00000 0.00000 -0.00000 0.01497 D89 3.13864 -0.00000 -0.00000 0.00000 0.00000 3.13864 D90 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D91 0.00604 -0.00000 -0.00000 0.00000 -0.00000 0.00604 D92 -3.13210 -0.00000 -0.00000 0.00000 -0.00000 -3.13210 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00318 0.00000 -0.00000 0.00000 0.00000 0.00318 D95 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D96 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D97 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 -0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.285148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926430 6.673211 2 9 0 -1.990504 10.818687 2.821765 3 9 0 2.366489 9.377840 -0.055842 4 8 0 1.084619 8.418783 4.468690 5 7 0 1.126024 11.196770 5.089681 6 7 0 2.141859 10.917908 5.937916 7 7 0 2.704277 12.620393 4.567920 8 7 0 -0.492100 7.381577 6.489920 9 7 0 3.768870 4.254774 11.990750 10 6 0 3.060112 11.794848 5.586290 11 6 0 1.482613 12.211062 4.283785 12 6 0 -0.101946 10.427918 5.115419 13 6 0 -0.055167 9.191388 4.179111 14 6 0 -1.350967 8.338841 4.373505 15 6 0 -1.368161 7.117336 3.443820 16 6 0 -1.477976 7.879389 5.803048 17 6 0 -2.193715 7.228980 8.033984 18 6 0 -0.874372 7.013041 7.765466 19 6 0 2.985225 4.722739 11.279113 20 6 0 0.121154 6.430269 8.682392 21 6 0 -0.114481 6.371678 10.060248 22 6 0 0.818116 5.810345 10.914304 23 6 0 2.013882 5.302235 10.397596 24 6 0 2.264551 5.362494 9.024185 25 6 0 1.322727 5.923001 8.178266 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178332 9.295790 1.965425 28 6 0 1.282406 9.735488 0.657632 29 6 0 0.319155 10.525749 0.057532 30 6 0 -0.792651 10.886032 0.808270 31 6 0 -0.894023 10.445757 2.114497 32 1 0 4.017914 11.846054 6.084936 33 1 0 0.829192 12.615836 3.524567 34 1 0 0.914572 7.975117 5.322577 35 1 0 -2.207734 8.974001 4.140207 36 1 0 -2.743969 7.003268 8.934613 37 1 0 -1.027637 6.782436 10.475258 38 1 0 0.628724 5.771009 11.980544 39 1 0 3.191964 4.968463 8.625197 40 1 0 1.511659 5.964427 7.112858 41 1 0 1.953732 8.678750 2.398036 42 1 0 0.439321 10.848510 -0.969360 43 1 0 -1.581459 11.502776 0.394741 44 1 0 -0.929546 11.081277 4.840451 45 1 0 -0.240724 10.104597 6.146319 46 1 0 -0.485607 6.499239 3.616779 47 1 0 -2.258764 6.512949 3.627396 48 1 0 -1.376612 7.427127 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234180 4.799413 0.000000 5 N 5.481313 3.872872 5.596755 2.846850 0.000000 6 N 5.975066 5.176549 6.192528 3.085775 1.352474 7 N 7.665021 5.323173 5.657511 4.504073 2.188566 8 N 2.551392 5.245408 7.416441 2.765360 4.374322 9 N 9.342164 12.661975 13.165593 9.006973 10.139067 10 C 7.252827 5.839881 6.177111 4.068098 2.084469 11 C 6.630498 4.017307 5.257447 3.817587 1.343656 12 C 4.117670 2.996698 5.825614 2.421326 1.449036 13 C 4.045115 2.869846 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875212 2.438756 3.849176 15 C 3.697948 3.804505 5.595099 2.959772 5.056837 16 C 1.734686 4.217844 7.166021 2.939107 4.277233 17 C 1.718449 6.332023 9.531965 4.987427 5.952558 18 C 2.540095 6.337892 8.790240 4.084420 5.353970 19 C 8.187594 11.551848 12.269230 7.978403 9.147610 20 C 3.984893 7.619991 9.491387 4.757913 6.052839 21 C 4.699827 8.700056 10.841010 6.074043 7.037535 22 C 6.072424 9.922753 11.639097 6.958514 7.939434 23 C 6.758344 10.191151 11.225384 6.762272 7.981716 24 C 6.291583 9.292231 9.928761 5.611210 7.128488 25 C 4.977369 7.977301 8.990321 4.477340 6.114792 26 C 5.273269 2.370106 3.620679 2.360342 3.013542 27 C 6.427485 3.618570 2.346055 2.654102 3.657518 28 C 7.590125 4.070470 1.346178 4.036954 4.669353 29 C 7.835443 3.614045 2.349921 4.948086 5.140412 30 C 6.923297 2.343832 3.605760 4.796888 4.701953 31 C 5.609936 1.357046 4.059773 3.683189 3.673736 32 H 8.040571 6.914105 6.821175 4.791937 3.126520 33 H 6.811634 3.416777 5.066284 4.309509 2.133410 34 H 4.120416 4.772779 5.744831 0.977179 3.236974 35 H 2.847219 2.277793 6.220404 3.354960 4.117784 36 H 2.453749 7.245139 10.610544 6.050309 6.880829 37 H 4.423546 8.705997 11.364870 6.574048 7.288966 38 H 6.769141 10.780660 12.684780 7.977875 8.784655 39 H 7.115258 9.734625 9.771614 5.798462 7.453844 40 H 4.919226 7.364948 7.985761 3.632884 5.623110 41 H 6.569930 4.507313 2.584688 2.260652 3.777629 42 H 8.867061 4.503062 2.590630 5.991024 6.107768 43 H 7.359311 2.554553 4.506071 5.763337 5.428312 44 H 4.184230 2.295578 6.143226 3.359158 2.073842 45 H 3.537527 3.824175 6.767018 2.722672 2.043851 46 H 4.194058 4.642671 5.468906 2.622215 5.180115 47 H 3.433956 4.388665 6.570145 3.939313 5.960977 48 H 4.592918 3.472682 4.882119 3.366121 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430872 0.000000 9 N 9.147749 11.234561 7.628361 0.000000 10 C 1.317518 1.358390 5.736874 9.918274 0.000000 11 C 2.200682 1.319373 5.664844 11.310472 2.087643 12 C 2.439519 3.602997 3.364769 10.018039 3.476899 13 C 3.301695 4.418572 2.967519 10.000756 4.296873 14 C 4.615063 5.900381 2.476534 10.045633 5.733450 15 C 5.743266 6.937722 3.180571 10.374650 6.788144 16 C 4.728001 6.441576 1.300600 8.885656 5.997670 17 C 6.066209 8.066676 2.302805 7.749472 7.378418 18 C 5.261708 7.380612 1.381654 6.857168 6.564651 19 C 8.223124 10.367835 6.488265 1.157375 9.079018 20 C 5.635095 7.868865 2.467387 5.383664 6.855802 21 C 6.538570 8.783935 3.729575 4.825820 7.713956 22 C 7.252857 9.497945 4.874485 3.505066 8.320370 23 C 7.172232 9.381749 5.086604 2.591389 8.148453 24 C 6.356315 8.528117 4.254212 3.505784 7.336704 25 C 5.535273 7.732939 2.876030 4.827176 6.649469 26 C 4.024806 4.375999 4.427238 11.338633 4.659343 27 C 4.397765 4.489374 5.188989 11.516503 4.785086 28 C 5.478884 5.063076 6.534934 12.832002 5.629642 29 C 6.168870 5.515427 7.205524 13.915004 6.300050 30 C 5.909792 5.419546 6.682267 13.777841 6.204773 31 C 4.904900 4.867863 5.356779 12.554331 5.432180 32 H 2.098250 2.150949 6.358915 9.621236 1.081043 33 H 3.229598 2.145821 6.159270 12.256643 3.146701 34 H 3.247291 5.034992 1.921902 8.151840 4.388990 35 H 5.092100 6.132451 3.316680 10.937181 6.148051 36 H 6.940887 8.961221 3.345228 7.701381 8.237588 37 H 6.909074 9.105249 4.065548 5.629589 8.107772 38 H 8.080439 10.303833 5.830705 3.487061 9.115084 39 H 6.612118 8.674755 4.894370 3.488426 7.473411 40 H 5.129777 7.225021 2.532077 5.640190 6.222694 41 H 4.192848 4.561608 4.940473 10.718509 4.593377 42 H 7.114346 6.239476 8.278166 14.917362 7.123248 43 H 6.703131 6.085394 7.437890 14.684243 6.970056 44 H 3.265677 3.955732 4.074297 10.945457 4.121023 45 H 2.526184 4.182536 2.756100 9.189920 3.750480 46 H 5.640558 6.967680 3.005579 9.657204 6.670425 47 H 6.641359 7.925732 3.474142 10.553550 7.747655 48 H 6.090942 6.952287 4.187141 11.338863 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897330 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976793 2.526440 1.506924 2.481681 17 C 7.238821 4.809026 4.825400 3.916774 4.665148 18 C 6.685574 4.390988 4.275306 3.672913 4.351015 19 C 10.356999 8.948231 8.923163 8.919988 9.277817 20 C 7.390458 5.362301 5.285301 4.937235 5.489331 21 C 8.367594 6.395669 6.522427 6.143099 6.775310 22 C 9.239833 7.469643 7.586627 7.340318 7.892792 23 C 9.240823 7.658378 7.620763 7.538757 7.942783 24 C 8.365746 6.821825 6.596686 6.599957 6.885967 25 C 7.398125 5.630720 5.345483 5.240336 5.575149 26 C 3.312829 2.515549 1.525465 2.537307 2.998127 27 C 3.737137 3.583753 2.536301 3.621043 3.662777 28 C 4.395172 4.718872 3.806042 4.763716 4.652212 29 C 4.696289 5.076329 4.348339 5.118545 5.092275 30 C 4.360246 4.386168 3.844252 4.417103 4.634696 31 C 3.670220 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222012 6.637351 7.638460 33 H 1.080377 2.860911 3.596854 4.875088 5.921856 34 H 4.398294 2.663167 1.930602 2.483083 3.078374 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161820 5.770161 5.884924 4.952566 5.661683 37 H 8.608465 6.547848 6.811036 6.305420 7.047640 38 H 10.071916 8.327702 8.545704 8.269218 8.869938 39 H 8.615392 7.278327 6.938634 7.076338 7.229043 40 H 6.857473 5.149392 4.634122 4.619147 4.804623 41 H 4.031778 3.830088 2.733258 3.865107 3.816628 42 H 5.526350 6.123267 5.431144 6.168450 6.055147 43 H 5.001488 5.062517 4.689727 5.088633 5.345509 44 H 2.721176 1.089682 2.184855 2.813644 4.225611 45 H 3.297896 1.089290 2.176761 2.737408 4.183102 46 H 6.078134 4.222279 2.783732 2.169244 1.091266 47 H 6.848156 4.710951 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289557 6.767929 27 C 4.877449 7.243605 6.562393 10.531972 7.378785 28 C 6.126999 8.530919 7.911050 11.867734 8.756127 29 C 6.576006 8.989271 8.554290 12.911497 9.549889 30 C 5.870041 8.218756 7.962997 12.723879 9.093441 31 C 4.531298 6.861282 6.611912 11.480057 7.764791 32 H 6.783708 7.981259 7.079312 8.876235 7.159765 33 H 5.740072 7.647943 7.230398 11.273085 8.084906 34 H 2.442192 4.191646 3.177045 7.095484 3.782119 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686751 4.590302 2.148011 41 H 4.899970 7.146122 6.291428 9.776887 6.921498 42 H 7.639190 10.054555 9.629839 13.929530 10.619718 43 H 6.510717 8.774864 8.659405 13.612240 9.864806 44 H 3.388135 5.161102 5.010919 9.859656 6.123427 45 H 2.569081 3.955582 3.546951 8.106585 4.479208 46 H 2.769365 4.791854 4.198421 8.597325 5.102289 47 H 2.685191 4.464858 4.392068 9.447384 5.587829 48 H 3.436920 5.698826 5.407266 10.257777 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032417 9.071570 9.026779 7.926120 6.719310 27 C 8.703330 9.610438 9.367397 8.153330 7.070781 28 C 10.083437 10.991890 10.726402 9.491412 8.431881 29 C 10.839681 11.847088 11.707866 10.528279 9.388225 30 C 10.316899 11.423182 11.445986 10.361333 9.133638 31 C 8.963301 10.092328 10.174550 9.141114 7.882804 32 H 7.927710 8.366080 8.089298 7.331441 6.835834 33 H 9.088187 10.046046 10.105977 9.215044 8.166672 34 H 5.106417 5.996912 5.840257 4.727594 3.540159 35 H 6.797108 8.065537 8.393976 7.543048 6.170792 36 H 2.929192 4.246256 5.260321 5.271189 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683169 7.416200 6.434545 42 H 11.916416 12.913097 12.745513 11.545510 10.426893 43 H 11.040934 12.199301 12.305702 11.267750 10.007570 44 H 7.077495 8.229747 8.540665 7.772411 6.543818 45 H 5.410125 6.503493 6.798476 6.086547 4.904990 46 H 6.455409 7.445008 7.325281 6.172164 4.940576 47 H 6.782292 7.941025 8.096724 7.135073 5.821128 48 H 7.837366 8.942392 8.944931 7.837948 6.554831 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628184 5.615820 6.433748 7.193999 7.204609 33 H 3.163586 3.684499 4.089147 4.080311 3.605672 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762428 4.037160 4.988914 5.045921 4.093913 36 H 7.308988 8.319235 9.601309 10.029615 9.215256 37 H 8.331971 9.143330 10.509167 11.151469 10.504540 38 H 10.046895 10.631498 12.014688 12.839844 12.369457 39 H 8.150182 8.193475 9.479084 10.608551 10.582964 40 H 5.905597 6.140451 7.479532 8.485597 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919334 4.974352 4.039225 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319660 3.649158 4.728185 5.434028 5.217849 47 H 4.008034 4.724402 5.634194 5.957530 5.405628 48 H 2.672064 3.194737 3.927612 4.237056 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469339 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019570 4.977590 0.000000 35 H 2.827614 7.126665 4.781725 3.484905 0.000000 36 H 7.860472 8.791831 8.575371 5.232228 5.211302 37 H 9.129080 8.388846 9.262206 5.634251 6.806501 38 H 11.023199 9.118716 10.880964 7.019140 8.931715 39 H 9.438499 7.378101 9.491124 5.013361 8.081845 40 H 7.131146 6.475451 7.588335 2.757624 5.632768 41 H 3.363394 5.280709 4.246682 3.182435 4.521076 42 H 3.383813 7.972736 4.844670 6.933306 6.052136 43 H 2.132467 7.990566 4.104383 6.554245 4.562394 44 H 2.799281 5.158584 2.679473 3.644372 2.562171 45 H 4.098632 4.601352 3.784789 2.558895 3.028508 46 H 4.242483 7.413631 6.256993 2.654894 3.060090 47 H 4.429262 8.595243 6.840415 3.883508 2.514430 48 H 3.070037 7.888272 5.749652 3.755763 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282633 4.951592 4.297980 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816239 10.101240 7.353705 5.458252 42 H 11.090893 12.233732 13.911035 11.584797 9.504021 43 H 9.722470 11.144737 13.113691 11.542237 9.239794 44 H 6.056770 7.088068 9.033719 8.287198 6.107820 45 H 4.864058 5.513229 7.319433 6.656429 4.598483 46 H 5.799449 6.885691 8.469039 6.399380 4.061732 47 H 5.351858 6.962867 8.869225 7.554727 5.163856 48 H 6.692000 8.110932 9.929672 8.105606 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973431 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490842 6.387826 6.051265 4.763353 4.411026 47 H 4.893581 6.870729 5.983910 4.909984 4.828808 48 H 3.557774 5.132190 4.545769 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596621774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000011 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2967 2762. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000090 0.000000667 0.000000215 2 9 0.000000334 0.000001065 0.000000589 3 9 -0.000000257 0.000000431 -0.000000073 4 8 -0.000000081 -0.000000067 -0.000000126 5 7 0.000000666 -0.000000080 0.000000421 6 7 0.000000590 -0.000000461 0.000000296 7 7 0.000001097 -0.000000425 0.000000501 8 7 -0.000000227 0.000000058 -0.000000111 9 7 -0.000000516 -0.000002013 -0.000001105 10 6 0.000000816 -0.000000777 0.000000281 11 6 0.000000760 -0.000000244 0.000000538 12 6 0.000000512 0.000000124 0.000000381 13 6 -0.000000033 0.000000438 0.000000143 14 6 -0.000000173 0.000000596 0.000000115 15 6 -0.000000566 0.000000828 -0.000000065 16 6 -0.000000016 0.000000339 0.000000093 17 6 -0.000000122 0.000000186 0.000000025 18 6 -0.000000132 -0.000000048 -0.000000230 19 6 -0.000000349 -0.000001747 -0.000000853 20 6 -0.000000242 -0.000000521 -0.000000325 21 6 -0.000000126 -0.000000637 -0.000000352 22 6 -0.000000174 -0.000001091 -0.000000510 23 6 -0.000000414 -0.000001276 -0.000000733 24 6 -0.000000477 -0.000001117 -0.000000781 25 6 -0.000000426 -0.000000766 -0.000000557 26 6 0.000000064 0.000000507 0.000000253 27 6 -0.000000128 0.000000388 0.000000060 28 6 -0.000000215 0.000000612 0.000000186 29 6 0.000000024 0.000000943 0.000000325 30 6 0.000000171 0.000001098 0.000000521 31 6 0.000000177 0.000000918 0.000000481 32 1 0.000000918 -0.000001046 0.000000235 33 1 0.000000863 0.000000250 0.000000628 34 1 -0.000000154 -0.000000122 -0.000000144 35 1 -0.000000016 0.000000893 0.000000325 36 1 -0.000000057 0.000000175 0.000000032 37 1 0.000000027 -0.000000520 -0.000000175 38 1 -0.000000090 -0.000001214 -0.000000498 39 1 -0.000000613 -0.000001304 -0.000000891 40 1 -0.000000502 -0.000000590 -0.000000564 41 1 -0.000000241 0.000000120 -0.000000126 42 1 -0.000000017 0.000001099 0.000000405 43 1 0.000000282 0.000001379 0.000000703 44 1 0.000000627 0.000000446 0.000000562 45 1 0.000000476 0.000000022 0.000000317 46 1 -0.000000690 0.000000528 -0.000000275 47 1 -0.000000691 0.000000988 -0.000000104 48 1 -0.000000572 0.000000969 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000593 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 0.000000030 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= 2.32D-11 DEPred=-6.29D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00237 0.00285 0.00321 0.00415 0.00779 Eigenvalues --- 0.00914 0.01022 0.01412 0.01530 0.01646 Eigenvalues --- 0.01819 0.01907 0.02051 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02238 0.02241 0.02262 0.02264 0.02270 Eigenvalues --- 0.02286 0.02297 0.02302 0.02336 0.02472 Eigenvalues --- 0.02514 0.02565 0.03003 0.03245 0.04372 Eigenvalues --- 0.04704 0.04954 0.05190 0.05430 0.05531 Eigenvalues --- 0.05608 0.05996 0.06704 0.06760 0.07112 Eigenvalues --- 0.07313 0.08450 0.08545 0.09539 0.12764 Eigenvalues --- 0.15143 0.15701 0.15815 0.15991 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16021 0.16093 0.16243 0.17294 0.17425 Eigenvalues --- 0.18835 0.19416 0.21131 0.22035 0.22183 Eigenvalues --- 0.22708 0.23057 0.23290 0.23391 0.23723 Eigenvalues --- 0.24172 0.24549 0.24831 0.24966 0.25002 Eigenvalues --- 0.25106 0.25308 0.25714 0.25865 0.26656 Eigenvalues --- 0.27661 0.29218 0.29594 0.30251 0.30558 Eigenvalues --- 0.32352 0.33184 0.34029 0.34548 0.34651 Eigenvalues --- 0.34712 0.34848 0.34946 0.35076 0.35496 Eigenvalues --- 0.35533 0.35570 0.35596 0.35602 0.35728 Eigenvalues --- 0.35817 0.35946 0.36037 0.36285 0.36364 Eigenvalues --- 0.38775 0.40483 0.40869 0.42470 0.42769 Eigenvalues --- 0.43279 0.43632 0.45999 0.46119 0.46855 Eigenvalues --- 0.46996 0.47262 0.47358 0.47595 0.47823 Eigenvalues --- 0.48323 0.48686 0.49794 0.51694 0.52151 Eigenvalues --- 0.52722 0.53302 0.54062 0.55899 0.59991 Eigenvalues --- 0.64470 0.67005 1.31041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.81475328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79190 0.20810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 0.00000 -0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 0.00000 0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.878318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926427 6.673211 2 9 0 -1.990506 10.818686 2.821762 3 9 0 2.366491 9.377839 -0.055839 4 8 0 1.084618 8.418785 4.468691 5 7 0 1.126022 11.196770 5.089684 6 7 0 2.141851 10.917911 5.937926 7 7 0 2.704282 12.620386 4.567922 8 7 0 -0.492101 7.381578 6.489920 9 7 0 3.768874 4.254775 11.990746 10 6 0 3.060109 11.794846 5.586300 11 6 0 1.482619 12.211056 4.283783 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055169 9.191390 4.179111 14 6 0 -1.350969 8.338842 4.373505 15 6 0 -1.368163 7.117338 3.443820 16 6 0 -1.477977 7.879389 5.803048 17 6 0 -2.193715 7.228978 8.033984 18 6 0 -0.874372 7.013042 7.765466 19 6 0 2.985228 4.722740 11.279110 20 6 0 0.121155 6.430270 8.682391 21 6 0 -0.114478 6.371682 10.060247 22 6 0 0.818120 5.810349 10.914303 23 6 0 2.013884 5.302236 10.397594 24 6 0 2.264550 5.362491 9.024183 25 6 0 1.322726 5.922999 8.178264 26 6 0 0.069152 9.649633 2.729422 27 6 0 1.178332 9.295790 1.965427 28 6 0 1.282407 9.735488 0.657633 29 6 0 0.319156 10.525748 0.057532 30 6 0 -0.792651 10.886031 0.808268 31 6 0 -0.894024 10.445757 2.114495 32 1 0 4.017908 11.846052 6.084950 33 1 0 0.829203 12.615827 3.524559 34 1 0 0.914570 7.975119 5.322578 35 1 0 -2.207736 8.974002 4.140207 36 1 0 -2.743969 7.003264 8.934612 37 1 0 -1.027632 6.782443 10.475258 38 1 0 0.628730 5.771016 11.980543 39 1 0 3.191963 4.968459 8.625193 40 1 0 1.511656 5.964423 7.112855 41 1 0 1.953732 8.678751 2.398039 42 1 0 0.439322 10.848508 -0.969361 43 1 0 -1.581459 11.502774 0.394738 44 1 0 -0.929547 11.081281 4.840448 45 1 0 -0.240730 10.104600 6.146318 46 1 0 -0.485607 6.499241 3.616778 47 1 0 -2.258765 6.512950 3.627396 48 1 0 -1.376614 7.427129 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234180 4.799412 0.000000 5 N 5.481314 3.872876 5.596756 2.846849 0.000000 6 N 5.975062 5.176553 6.192536 3.085778 1.352474 7 N 7.665022 5.323178 5.657506 4.504066 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374320 9 N 9.342164 12.661976 13.165587 9.006971 10.139064 10 C 7.252825 5.839886 6.177115 4.068096 2.084469 11 C 6.630501 4.017312 5.257439 3.817579 1.343656 12 C 4.117672 2.996698 5.825613 2.421326 1.449036 13 C 4.045116 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697947 3.804504 5.595098 2.959773 5.056837 16 C 1.734686 4.217845 7.166020 2.939106 4.277233 17 C 1.718449 6.332026 9.531963 4.987426 5.952557 18 C 2.540095 6.337894 8.790237 4.084419 5.353968 19 C 8.187594 11.551850 12.269224 7.978401 9.147607 20 C 3.984893 7.619992 9.491384 4.757911 6.052837 21 C 4.699827 8.700057 10.841005 6.074040 7.037529 22 C 6.072424 9.922754 11.639092 6.958511 7.939429 23 C 6.758344 10.191152 11.225379 6.762270 7.981713 24 C 6.291583 9.292232 9.928756 5.611210 7.128488 25 C 4.977369 7.977303 8.990318 4.477340 6.114792 26 C 5.273270 2.370106 3.620679 2.360342 3.013543 27 C 6.427485 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140414 30 C 6.923299 2.343832 3.605760 4.796888 4.701956 31 C 5.609938 1.357046 4.059773 3.683188 3.673739 32 H 8.040566 6.914110 6.821184 4.791936 3.126520 33 H 6.811640 3.416782 5.066267 4.309499 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277794 6.220405 3.354960 4.117784 36 H 2.453749 7.245143 10.610543 6.050308 6.880829 37 H 4.423547 8.705997 11.364865 6.574045 7.288959 38 H 6.769142 10.780661 12.684774 7.977872 8.784649 39 H 7.115258 9.734627 9.771610 5.798463 7.453845 40 H 4.919225 7.364950 7.985758 3.632886 5.623113 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991024 6.107771 43 H 7.359314 2.554553 4.506071 5.763337 5.428316 44 H 4.184236 2.295579 6.143224 3.359158 2.073842 45 H 3.537527 3.824175 6.767019 2.722673 2.043850 46 H 4.194057 4.642669 5.468904 2.622215 5.180114 47 H 3.433955 4.388664 6.570145 3.939313 5.960976 48 H 4.592917 3.472679 4.882120 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430867 0.000000 9 N 9.147744 11.234550 7.628361 0.000000 10 C 1.317518 1.358390 5.736868 9.918264 0.000000 11 C 2.200682 1.319373 5.664840 11.310466 2.087643 12 C 2.439519 3.602997 3.364770 10.018040 3.476899 13 C 3.301697 4.418569 2.967518 10.000755 4.296873 14 C 4.615063 5.900379 2.476534 10.045633 5.733449 15 C 5.743267 6.937719 3.180571 10.374649 6.788143 16 C 4.727998 6.441574 1.300600 8.885655 5.997667 17 C 6.066203 8.066675 2.302805 7.749472 7.378413 18 C 5.261702 7.380607 1.381654 6.857168 6.564644 19 C 8.223119 10.367825 6.488265 1.157375 9.079008 20 C 5.635089 7.868859 2.467387 5.383664 6.855794 21 C 6.538559 8.783926 3.729574 4.825820 7.713943 22 C 7.252847 9.497935 4.874485 3.505066 8.320357 23 C 7.172225 9.381740 5.086604 2.591389 8.148443 24 C 6.356314 8.528110 4.254212 3.505784 7.336698 25 C 5.535271 7.732934 2.876031 4.827176 6.649464 26 C 4.024812 4.375998 4.427237 11.338631 4.659346 27 C 4.397772 4.489369 5.188987 11.516500 4.785090 28 C 5.478892 5.063074 6.534932 12.831998 5.629647 29 C 6.168877 5.515428 7.205523 13.915001 6.300056 30 C 5.909798 5.419550 6.682266 13.777840 6.204780 31 C 4.904905 4.867866 5.356779 12.554330 5.432185 32 H 2.098250 2.150949 6.358908 9.621223 1.081043 33 H 3.229598 2.145821 6.159267 12.256638 3.146701 34 H 3.247291 5.034985 1.921900 8.151839 4.388986 35 H 5.092100 6.132452 3.316680 10.937181 6.148051 36 H 6.940881 8.961221 3.345228 7.701381 8.237583 37 H 6.909060 9.105240 4.065547 5.629589 8.107757 38 H 8.080427 10.303822 5.830705 3.487061 9.115069 39 H 6.612120 8.674750 4.894370 3.488426 7.473408 40 H 5.129781 7.225018 2.532078 5.640190 6.222693 41 H 4.192854 4.561601 4.940470 10.718504 4.593378 42 H 7.114354 6.239478 8.278165 14.917359 7.123255 43 H 6.703137 6.085400 7.437890 14.684242 6.970063 44 H 3.265675 3.955734 4.074300 10.945460 4.121022 45 H 2.526182 4.182536 2.756101 9.189924 3.750478 46 H 5.640560 6.967674 3.005580 9.657204 6.670424 47 H 6.641359 7.925730 3.474142 10.553549 7.747654 48 H 6.090945 6.952285 4.187142 11.338863 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390299 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976794 2.526440 1.506924 2.481680 17 C 7.238822 4.809028 4.825400 3.916775 4.665148 18 C 6.685572 4.390990 4.275305 3.672913 4.351015 19 C 10.356994 8.948232 8.923163 8.919987 9.277816 20 C 7.390455 5.362302 5.285301 4.937235 5.489331 21 C 8.367589 6.395668 6.522425 6.143099 6.775311 22 C 9.239827 7.469643 7.586625 7.340317 7.892792 23 C 9.240818 7.658379 7.620763 7.538757 7.942783 24 C 8.365742 6.821828 6.596687 6.599957 6.885966 25 C 7.398122 5.630723 5.345483 5.240336 5.575148 26 C 3.312825 2.515549 1.525465 2.537307 2.998126 27 C 3.737130 3.583753 2.536301 3.621043 3.662777 28 C 4.395166 4.718872 3.806042 4.763716 4.652211 29 C 4.696287 5.076329 4.348339 5.118545 5.092274 30 C 4.360247 4.386168 3.844252 4.417104 4.634695 31 C 3.670221 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596849 4.875086 5.921851 34 H 4.398288 2.663168 1.930602 2.483083 3.078375 35 H 4.910993 2.738476 2.163866 1.091745 2.153379 36 H 8.161823 5.770163 5.884924 4.952566 5.661683 37 H 8.608459 6.547846 6.811034 6.305419 7.047640 38 H 10.071910 8.327701 8.545702 8.269218 8.869938 39 H 8.615388 7.278331 6.938635 7.076338 7.229042 40 H 6.857472 5.149397 4.634125 4.619148 4.804621 41 H 4.031768 3.830087 2.733258 3.865107 3.816629 42 H 5.526348 6.123267 5.431144 6.168451 6.055146 43 H 5.001491 5.062517 4.689727 5.088633 5.345508 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078128 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883804 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289555 6.767928 27 C 4.877448 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530918 7.911049 11.867730 8.756124 29 C 6.576007 8.989272 8.554289 12.911494 9.549887 30 C 5.870042 8.218758 7.962997 12.723877 9.093440 31 C 4.531299 6.861284 6.611913 11.480056 7.764791 32 H 6.783704 7.981252 7.079303 8.876222 7.159755 33 H 5.740073 7.647947 7.230399 11.273080 8.084905 34 H 2.442191 4.191645 3.177044 7.095482 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673274 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776883 6.921494 42 H 7.639190 10.054556 9.629838 13.929526 10.619716 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388139 5.161108 5.010923 9.859659 6.123431 45 H 2.569081 3.955583 3.546953 8.106588 4.479210 46 H 2.769365 4.791853 4.198421 8.597325 5.102289 47 H 2.685190 4.464857 4.392068 9.447383 5.587829 48 H 3.436919 5.698825 5.407266 10.257777 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026777 7.926119 6.719310 27 C 8.703326 9.610434 9.367393 8.153327 7.070779 28 C 10.083434 10.991886 10.726398 9.491409 8.431879 29 C 10.839678 11.847086 11.707863 10.528276 9.388224 30 C 10.316898 11.423181 11.445985 10.361333 9.133638 31 C 8.963301 10.092327 10.174550 9.141114 7.882805 32 H 7.927695 8.366063 8.089286 7.331433 6.835828 33 H 9.088185 10.046043 10.105973 9.215040 8.166669 34 H 5.106414 5.996909 5.840255 4.727594 3.540159 35 H 6.797108 8.065536 8.393976 7.543048 6.170792 36 H 2.929193 4.246257 5.260321 5.271188 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264956 9.057820 8.683165 7.416196 6.434543 42 H 11.916414 12.913094 12.745510 11.545507 10.426892 43 H 11.040934 12.199301 12.305702 11.267750 10.007570 44 H 7.077497 8.229750 8.540668 7.772416 6.543823 45 H 5.410125 6.503493 6.798479 6.086552 4.904995 46 H 6.455409 7.445009 7.325281 6.172163 4.940575 47 H 6.782293 7.941025 8.096724 7.135071 5.821126 48 H 7.837366 8.942392 8.944931 7.837948 6.554831 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615826 6.433756 7.194007 7.204616 33 H 3.163578 3.684485 4.089133 4.080301 3.605668 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308988 8.319234 9.601309 10.029616 9.215258 37 H 8.331968 9.143326 10.509163 11.151466 10.504539 38 H 10.046893 10.631494 12.014684 12.839841 12.369456 39 H 8.150182 8.193473 9.479082 10.608549 10.582964 40 H 5.905597 6.140450 7.479531 8.485596 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319658 3.649156 4.728182 5.434026 5.217847 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672064 3.194738 3.927612 4.237055 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019566 4.977583 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860474 8.791824 8.575378 5.232227 5.211302 37 H 9.129079 8.388828 9.262205 5.634247 6.806500 38 H 11.023198 9.118696 10.880961 7.019137 8.931715 39 H 9.438500 7.378097 9.491120 5.013361 8.081845 40 H 7.131147 6.475450 7.588333 2.757626 5.632769 41 H 3.363394 5.280714 4.246667 3.182434 4.521077 42 H 3.383813 7.972746 4.844660 6.933305 6.052138 43 H 2.132467 7.990574 4.104383 6.554245 4.562396 44 H 2.799280 5.158583 2.679478 3.644373 2.562172 45 H 4.098632 4.601350 3.784791 2.558897 3.028506 46 H 4.242481 7.413631 6.256985 2.654895 3.060090 47 H 4.429261 8.595242 6.840411 3.883508 2.514430 48 H 3.070035 7.888275 5.749646 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816234 10.101235 7.353702 5.458251 42 H 11.090894 12.233730 13.911032 11.584795 9.504020 43 H 9.722473 11.144736 13.113691 11.542237 9.239794 44 H 6.056776 7.088069 9.033720 8.287203 6.107827 45 H 4.864059 5.513226 7.319432 6.656436 4.598490 46 H 5.799448 6.885691 8.469040 6.399378 4.061730 47 H 5.351857 6.962868 8.869226 7.554725 5.163853 48 H 6.691999 8.110932 9.929673 8.105605 5.719788 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387823 6.051263 4.763354 4.411026 47 H 4.893581 6.870728 5.983909 4.909986 4.828808 48 H 3.557775 5.132189 4.545767 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598098563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1365 251. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000131 0.000000693 0.000000205 2 9 0.000000324 0.000001076 0.000000638 3 9 -0.000000272 0.000000430 -0.000000076 4 8 -0.000000133 -0.000000034 -0.000000078 5 7 0.000000708 -0.000000247 0.000000570 6 7 0.000000557 -0.000000553 -0.000000089 7 7 0.000001177 -0.000000275 0.000000585 8 7 -0.000000308 0.000000017 -0.000000049 9 7 -0.000000532 -0.000002004 -0.000001105 10 6 0.000000860 -0.000000777 0.000000359 11 6 0.000000608 -0.000000258 0.000000644 12 6 0.000000575 0.000000223 0.000000365 13 6 0.000000044 0.000000417 0.000000132 14 6 -0.000000155 0.000000613 0.000000098 15 6 -0.000000569 0.000000802 -0.000000087 16 6 0.000000025 0.000000359 0.000000133 17 6 -0.000000068 0.000000182 0.000000043 18 6 -0.000000085 -0.000000064 -0.000000314 19 6 -0.000000299 -0.000001777 -0.000000817 20 6 -0.000000246 -0.000000511 -0.000000336 21 6 -0.000000117 -0.000000695 -0.000000358 22 6 -0.000000238 -0.000001079 -0.000000492 23 6 -0.000000425 -0.000001264 -0.000000748 24 6 -0.000000472 -0.000001094 -0.000000827 25 6 -0.000000426 -0.000000720 -0.000000552 26 6 0.000000026 0.000000539 0.000000219 27 6 -0.000000167 0.000000407 0.000000063 28 6 -0.000000197 0.000000609 0.000000179 29 6 0.000000023 0.000000951 0.000000330 30 6 0.000000163 0.000001116 0.000000521 31 6 0.000000265 0.000000841 0.000000457 32 1 0.000000939 -0.000001053 0.000000212 33 1 0.000000842 0.000000281 0.000000639 34 1 -0.000000160 -0.000000125 -0.000000136 35 1 -0.000000013 0.000000889 0.000000323 36 1 -0.000000068 0.000000187 0.000000040 37 1 0.000000013 -0.000000537 -0.000000170 38 1 -0.000000094 -0.000001237 -0.000000504 39 1 -0.000000593 -0.000001287 -0.000000885 40 1 -0.000000493 -0.000000580 -0.000000536 41 1 -0.000000258 0.000000123 -0.000000141 42 1 -0.000000014 0.000001100 0.000000398 43 1 0.000000282 0.000001390 0.000000700 44 1 0.000000599 0.000000407 0.000000565 45 1 0.000000465 0.000000039 0.000000296 46 1 -0.000000698 0.000000532 -0.000000276 47 1 -0.000000692 0.000000983 -0.000000110 48 1 -0.000000573 0.000000966 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000055 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= -5.00D-11 DEPred=-3.88D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00183 0.00267 0.00304 0.00418 0.00797 Eigenvalues --- 0.00913 0.01026 0.01436 0.01529 0.01649 Eigenvalues --- 0.01819 0.01905 0.02049 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02238 0.02243 0.02262 0.02264 0.02270 Eigenvalues --- 0.02285 0.02297 0.02301 0.02338 0.02466 Eigenvalues --- 0.02515 0.02566 0.03004 0.03252 0.04389 Eigenvalues --- 0.04716 0.04963 0.05204 0.05406 0.05533 Eigenvalues --- 0.05607 0.05996 0.06736 0.06895 0.07174 Eigenvalues --- 0.07459 0.08504 0.08545 0.09532 0.12722 Eigenvalues --- 0.15220 0.15777 0.15831 0.15990 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16023 0.16103 0.16240 0.17320 0.17504 Eigenvalues --- 0.18824 0.19466 0.21179 0.22035 0.22279 Eigenvalues --- 0.22738 0.23052 0.23338 0.23448 0.23797 Eigenvalues --- 0.24169 0.24546 0.24829 0.24986 0.25001 Eigenvalues --- 0.25177 0.25502 0.25733 0.25879 0.26762 Eigenvalues --- 0.27740 0.29230 0.29584 0.30276 0.30566 Eigenvalues --- 0.32413 0.33206 0.34026 0.34554 0.34656 Eigenvalues --- 0.34716 0.34842 0.34960 0.35077 0.35497 Eigenvalues --- 0.35532 0.35570 0.35594 0.35605 0.35730 Eigenvalues --- 0.35814 0.35956 0.36046 0.36286 0.36386 Eigenvalues --- 0.38896 0.40560 0.40867 0.42448 0.42784 Eigenvalues --- 0.43333 0.43652 0.46048 0.46144 0.46848 Eigenvalues --- 0.47013 0.47243 0.47363 0.47596 0.47904 Eigenvalues --- 0.48380 0.48713 0.49667 0.51688 0.52155 Eigenvalues --- 0.52731 0.53265 0.54055 0.55978 0.60051 Eigenvalues --- 0.64696 0.67033 1.31132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.16155481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35395 0.64605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.480498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926431 6.673212 2 9 0 -1.990505 10.818685 2.821762 3 9 0 2.366491 9.377839 -0.055840 4 8 0 1.084619 8.418785 4.468691 5 7 0 1.126022 11.196771 5.089682 6 7 0 2.141855 10.917911 5.937919 7 7 0 2.704277 12.620393 4.567921 8 7 0 -0.492100 7.381577 6.489920 9 7 0 3.768871 4.254770 11.990747 10 6 0 3.060109 11.794849 5.586293 11 6 0 1.482614 12.211062 4.283785 12 6 0 -0.101948 10.427920 5.115418 13 6 0 -0.055167 9.191389 4.179111 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368161 7.117337 3.443821 16 6 0 -1.477975 7.879390 5.803049 17 6 0 -2.193714 7.228981 8.033985 18 6 0 -0.874371 7.013043 7.765467 19 6 0 2.985226 4.722736 11.279111 20 6 0 0.121155 6.430269 8.682392 21 6 0 -0.114479 6.371680 10.060248 22 6 0 0.818118 5.810346 10.914304 23 6 0 2.013883 5.302233 10.397595 24 6 0 2.264550 5.362490 9.024184 25 6 0 1.322726 5.922999 8.178265 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178333 9.295790 1.965427 28 6 0 1.282407 9.735488 0.657633 29 6 0 0.319156 10.525747 0.057531 30 6 0 -0.792651 10.886030 0.808268 31 6 0 -0.894024 10.445756 2.114495 32 1 0 4.017911 11.846056 6.084940 33 1 0 0.829194 12.615835 3.524565 34 1 0 0.914571 7.975119 5.322578 35 1 0 -2.207735 8.974002 4.140207 36 1 0 -2.743968 7.003269 8.934614 37 1 0 -1.027634 6.782440 10.475259 38 1 0 0.628727 5.771011 11.980544 39 1 0 3.191963 4.968458 8.625195 40 1 0 1.511657 5.964424 7.112856 41 1 0 1.953733 8.678751 2.398038 42 1 0 0.439322 10.848506 -0.969361 43 1 0 -1.581459 11.502773 0.394738 44 1 0 -0.929547 11.081279 4.840449 45 1 0 -0.240727 10.104599 6.146319 46 1 0 -0.485606 6.499240 3.616780 47 1 0 -2.258763 6.512949 3.627397 48 1 0 -1.376612 7.427127 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916678 0.000000 3 F 8.714879 5.416645 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481311 3.872874 5.596756 2.846850 0.000000 6 N 5.975063 5.176551 6.192530 3.085776 1.352474 7 N 7.665020 5.323175 5.657510 4.504071 2.188566 8 N 2.551392 5.245409 7.416440 2.765359 4.374322 9 N 9.342164 12.661977 13.165590 9.006973 10.139069 10 C 7.252825 5.839883 6.177112 4.068097 2.084469 11 C 6.630497 4.017309 5.257446 3.817585 1.343656 12 C 4.117669 2.996698 5.825613 2.421326 1.449036 13 C 4.045115 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875212 2.438756 3.849176 15 C 3.697948 3.804504 5.595099 2.959772 5.056837 16 C 1.734686 4.217845 7.166021 2.939106 4.277233 17 C 1.718449 6.332025 9.531964 4.987426 5.952556 18 C 2.540095 6.337893 8.790238 4.084420 5.353969 19 C 8.187594 11.551850 12.269227 7.978403 9.147612 20 C 3.984893 7.619992 9.491385 4.757912 6.052839 21 C 4.699827 8.700058 10.841007 6.074042 7.037533 22 C 6.072424 9.922754 11.639094 6.958513 7.939433 23 C 6.758344 10.191153 11.225381 6.762272 7.981717 24 C 6.291583 9.292232 9.928758 5.611211 7.128491 25 C 4.977369 7.977303 8.990320 4.477341 6.114794 26 C 5.273269 2.370106 3.620679 2.360342 3.013543 27 C 6.427485 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669354 29 C 7.835444 3.614045 2.349921 4.948086 5.140414 30 C 6.923298 2.343832 3.605760 4.796888 4.701954 31 C 5.609937 1.357046 4.059773 3.683188 3.673738 32 H 8.040567 6.914107 6.821178 4.791936 3.126520 33 H 6.811634 3.416779 5.066281 4.309507 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236974 35 H 2.847219 2.277794 6.220405 3.354960 4.117784 36 H 2.453749 7.245141 10.610543 6.050308 6.880827 37 H 4.423547 8.705998 11.364868 6.574047 7.288963 38 H 6.769141 10.780662 12.684777 7.977874 8.784654 39 H 7.115258 9.734627 9.771612 5.798463 7.453848 40 H 4.919225 7.364949 7.985759 3.632886 5.623114 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867061 4.503062 2.590631 5.991024 6.107770 43 H 7.359312 2.554553 4.506071 5.763337 5.428314 44 H 4.184231 2.295579 6.143226 3.359158 2.073842 45 H 3.537525 3.824175 6.767018 2.722672 2.043850 46 H 4.194058 4.642670 5.468905 2.622215 5.180115 47 H 3.433957 4.388664 6.570145 3.939313 5.960977 48 H 4.592919 3.472680 4.882120 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430871 0.000000 9 N 9.147751 11.234561 7.628361 0.000000 10 C 1.317518 1.358390 5.736872 9.918274 0.000000 11 C 2.200681 1.319373 5.664843 11.310474 2.087643 12 C 2.439519 3.602997 3.364770 10.018042 3.476899 13 C 3.301695 4.418571 2.967519 10.000757 4.296873 14 C 4.615062 5.900380 2.476534 10.045633 5.733450 15 C 5.743266 6.937722 3.180570 10.374648 6.788144 16 C 4.727999 6.441575 1.300600 8.885655 5.997668 17 C 6.066206 8.066675 2.302805 7.749472 7.378415 18 C 5.261705 7.380610 1.381654 6.857168 6.564648 19 C 8.223126 10.367835 6.488265 1.157375 9.079018 20 C 5.635094 7.868864 2.467387 5.383664 6.855800 21 C 6.538567 8.783932 3.729575 4.825820 7.713952 22 C 7.252855 9.497943 4.874485 3.505066 8.320367 23 C 7.172232 9.381749 5.086604 2.591389 8.148452 24 C 6.356318 8.528118 4.254212 3.505784 7.336705 25 C 5.535275 7.732940 2.876030 4.827177 6.649470 26 C 4.024808 4.375999 4.427237 11.338633 4.659344 27 C 4.397767 4.489373 5.188988 11.516502 4.785087 28 C 5.478887 5.063076 6.534933 12.832001 5.629644 29 C 6.168873 5.515429 7.205524 13.915003 6.300052 30 C 5.909794 5.419549 6.682267 13.777842 6.204776 31 C 4.904902 4.867865 5.356779 12.554332 5.432182 32 H 2.098250 2.150949 6.358913 9.621236 1.081043 33 H 3.229598 2.145821 6.159270 12.256645 3.146701 34 H 3.247290 5.034990 1.921901 8.151840 4.388989 35 H 5.092100 6.132452 3.316680 10.937181 6.148051 36 H 6.940883 8.961220 3.345228 7.701380 8.237585 37 H 6.909068 9.105245 4.065548 5.629589 8.107766 38 H 8.080436 10.303831 5.830705 3.487061 9.115080 39 H 6.612123 8.674758 4.894370 3.488426 7.473415 40 H 5.129781 7.225023 2.532078 5.640190 6.222697 41 H 4.192849 4.561606 4.940471 10.718507 4.593377 42 H 7.114349 6.239479 8.278166 14.917361 7.123251 43 H 6.703133 6.085398 7.437890 14.684244 6.970059 44 H 3.265676 3.955732 4.074299 10.945461 4.121022 45 H 2.526183 4.182536 2.756102 9.189925 3.750479 46 H 5.640558 6.967678 3.005578 9.657202 6.670425 47 H 6.641358 7.925732 3.474141 10.553547 7.747655 48 H 6.090943 6.952287 4.187141 11.338861 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976793 2.526440 1.506924 2.481680 17 C 7.238820 4.809026 4.825400 3.916774 4.665148 18 C 6.685573 4.390989 4.275305 3.672913 4.351014 19 C 10.357000 8.948234 8.923164 8.919988 9.277815 20 C 7.390458 5.362302 5.285301 4.937235 5.489330 21 C 8.367593 6.395669 6.522427 6.143099 6.775310 22 C 9.239832 7.469644 7.586627 7.340317 7.892791 23 C 9.240824 7.658381 7.620764 7.538757 7.942782 24 C 8.365748 6.821828 6.596687 6.599957 6.885965 25 C 7.398126 5.630723 5.345484 5.240336 5.575147 26 C 3.312829 2.515549 1.525465 2.537308 2.998127 27 C 3.737136 3.583753 2.536301 3.621043 3.662778 28 C 4.395171 4.718872 3.806042 4.763716 4.652212 29 C 4.696290 5.076329 4.348339 5.118545 5.092275 30 C 4.360247 4.386169 3.844252 4.417103 4.634695 31 C 3.670222 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463667 5.222011 6.637350 7.638460 33 H 1.080377 2.860911 3.596853 4.875088 5.921856 34 H 4.398292 2.663168 1.930602 2.483083 3.078374 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161820 5.770161 5.884923 4.952566 5.661683 37 H 8.608462 6.547848 6.811035 6.305420 7.047640 38 H 10.071915 8.327703 8.545704 8.269218 8.869937 39 H 8.615394 7.278331 6.938635 7.076338 7.229041 40 H 6.857475 5.149396 4.634124 4.619147 4.804621 41 H 4.031775 3.830087 2.733258 3.865107 3.816629 42 H 5.526351 6.123267 5.431144 6.168450 6.055147 43 H 5.001490 5.062518 4.689727 5.088633 5.345508 44 H 2.721177 1.089682 2.184855 2.813645 4.225611 45 H 3.297896 1.089290 2.176761 2.737408 4.183101 46 H 6.078133 4.222279 2.783732 2.169244 1.091266 47 H 6.848156 4.710951 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289557 6.767929 27 C 4.877449 7.243604 6.562392 10.531971 7.378784 28 C 6.126999 8.530918 7.911049 11.867732 8.756125 29 C 6.576007 8.989271 8.554290 12.911496 9.549888 30 C 5.870041 8.218757 7.962997 12.723879 9.093441 31 C 4.531298 6.861283 6.611913 11.480058 7.764792 32 H 6.783706 7.981255 7.079308 8.876234 7.159762 33 H 5.740073 7.647943 7.230399 11.273086 8.084907 34 H 2.442191 4.191645 3.177044 7.095484 3.782118 35 H 2.120322 4.266943 4.331943 9.798166 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858928 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022109 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291426 9.776885 6.921496 42 H 7.639190 10.054556 9.629839 13.929529 10.619717 43 H 6.510718 8.774865 8.659405 13.612241 9.864806 44 H 3.388136 5.161104 5.010920 9.859660 6.123430 45 H 2.569081 3.955581 3.546952 8.106589 4.479210 46 H 2.769365 4.791854 4.198421 8.597323 5.102288 47 H 2.685191 4.464858 4.392067 9.447381 5.587828 48 H 3.436920 5.698826 5.407266 10.257775 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032416 9.071569 9.026778 7.926120 6.719310 27 C 8.703328 9.610436 9.367395 8.153328 7.070780 28 C 10.083435 10.991888 10.726400 9.491411 8.431880 29 C 10.839680 11.847087 11.707865 10.528278 9.388224 30 C 10.316899 11.423182 11.445986 10.361333 9.133638 31 C 8.963302 10.092328 10.174551 9.141114 7.882805 32 H 7.927705 8.366075 8.089297 7.331442 6.835834 33 H 9.088187 10.046046 10.105978 9.215045 8.166673 34 H 5.106415 5.996911 5.840256 4.727595 3.540160 35 H 6.797108 8.065537 8.393976 7.543048 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264958 9.057822 8.683167 7.416198 6.434544 42 H 11.916415 12.913096 12.745512 11.545508 10.426892 43 H 11.040934 12.199302 12.305703 11.267750 10.007570 44 H 7.077497 8.229750 8.540668 7.772415 6.543822 45 H 5.410126 6.503495 6.798480 6.086552 4.904994 46 H 6.455408 7.445007 7.325280 6.172161 4.940573 47 H 6.782292 7.941024 8.096722 7.135070 5.821125 48 H 7.837365 8.942391 8.944929 7.837947 6.554830 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628185 5.615822 6.433750 7.194002 7.204612 33 H 3.163585 3.684496 4.089145 4.080310 3.605673 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988915 5.045922 4.093914 36 H 7.308988 8.319234 9.601309 10.029615 9.215257 37 H 8.331970 9.143328 10.509165 11.151468 10.504540 38 H 10.046894 10.631496 12.014686 12.839843 12.369457 39 H 8.150182 8.193474 9.479083 10.608550 10.582965 40 H 5.905597 6.140451 7.479531 8.485596 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919334 4.974352 4.039226 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319659 3.649158 4.728184 5.434027 5.217848 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194738 3.927612 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469341 0.000000 33 H 3.109183 4.161250 0.000000 34 H 4.434734 5.019568 4.977589 0.000000 35 H 2.827615 7.126664 4.781726 3.484905 0.000000 36 H 7.860473 8.791827 8.575372 5.232227 5.211302 37 H 9.129080 8.388839 9.262205 5.634249 6.806501 38 H 11.023199 9.118710 10.880964 7.019139 8.931715 39 H 9.438500 7.378105 9.491126 5.013362 8.081845 40 H 7.131147 6.475454 7.588337 2.757626 5.632768 41 H 3.363394 5.280710 4.246679 3.182434 4.521077 42 H 3.383813 7.972739 4.844670 6.933305 6.052137 43 H 2.132467 7.990569 4.104385 6.554245 4.562395 44 H 2.799281 5.158583 2.679474 3.644373 2.562171 45 H 4.098632 4.601351 3.784789 2.558896 3.028507 46 H 4.242482 7.413631 6.256991 2.654894 3.060090 47 H 4.429262 8.595242 6.840415 3.883508 2.514430 48 H 3.070036 7.888273 5.749652 3.755764 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816237 10.101238 7.353704 5.458251 42 H 11.090893 12.233731 13.911034 11.584796 9.504020 43 H 9.722471 11.144737 13.113692 11.542238 9.239794 44 H 6.056771 7.088069 9.033721 8.287202 6.107824 45 H 4.864057 5.513228 7.319434 6.656435 4.598488 46 H 5.799449 6.885690 8.469038 6.399377 4.061729 47 H 5.351859 6.962867 8.869224 7.554723 5.163853 48 H 6.692000 8.110931 9.929672 8.105604 5.719787 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973431 4.512981 0.000000 45 H 4.571466 7.186707 6.069031 1.770218 0.000000 46 H 3.490841 6.387824 6.051264 4.763353 4.411026 47 H 4.893582 6.870728 5.983909 4.909985 4.828808 48 H 3.557775 5.132190 4.545768 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596798835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3513 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2290 204. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000619 0.000000198 2 9 0.000000348 0.000001064 0.000000622 3 9 -0.000000300 0.000000439 -0.000000040 4 8 -0.000000098 -0.000000031 -0.000000076 5 7 0.000000673 -0.000000057 0.000000342 6 7 0.000000695 -0.000000540 0.000000394 7 7 0.000000898 -0.000000544 0.000000457 8 7 -0.000000179 0.000000082 -0.000000136 9 7 -0.000000437 -0.000002046 -0.000001041 10 6 0.000000844 -0.000000702 0.000000311 11 6 0.000000900 -0.000000061 0.000000453 12 6 0.000000431 0.000000133 0.000000372 13 6 0.000000029 0.000000301 0.000000150 14 6 -0.000000158 0.000000641 0.000000143 15 6 -0.000000563 0.000000798 -0.000000078 16 6 -0.000000160 0.000000423 0.000000022 17 6 -0.000000125 0.000000185 0.000000005 18 6 -0.000000192 -0.000000098 -0.000000108 19 6 -0.000000564 -0.000001632 -0.000001032 20 6 -0.000000233 -0.000000513 -0.000000324 21 6 -0.000000117 -0.000000692 -0.000000305 22 6 -0.000000103 -0.000001101 -0.000000548 23 6 -0.000000328 -0.000001313 -0.000000697 24 6 -0.000000483 -0.000001142 -0.000000651 25 6 -0.000000384 -0.000000755 -0.000000549 26 6 0.000000029 0.000000550 0.000000233 27 6 -0.000000103 0.000000383 0.000000041 28 6 -0.000000150 0.000000601 0.000000120 29 6 0.000000009 0.000000952 0.000000349 30 6 0.000000169 0.000001106 0.000000522 31 6 0.000000147 0.000000923 0.000000439 32 1 0.000000909 -0.000001061 0.000000242 33 1 0.000000902 0.000000186 0.000000687 34 1 -0.000000152 -0.000000120 -0.000000154 35 1 -0.000000005 0.000000888 0.000000323 36 1 -0.000000053 0.000000178 0.000000020 37 1 0.000000026 -0.000000519 -0.000000179 38 1 -0.000000095 -0.000001209 -0.000000520 39 1 -0.000000631 -0.000001286 -0.000000896 40 1 -0.000000508 -0.000000595 -0.000000576 41 1 -0.000000252 0.000000117 -0.000000128 42 1 -0.000000010 0.000001099 0.000000400 43 1 0.000000292 0.000001381 0.000000707 44 1 0.000000584 0.000000446 0.000000555 45 1 0.000000470 0.000000025 0.000000350 46 1 -0.000000691 0.000000531 -0.000000277 47 1 -0.000000689 0.000000991 -0.000000107 48 1 -0.000000574 0.000000978 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 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= 4.82D-11 DEPred=-5.48D-12 R=-8.80D+00 Trust test=-8.80D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00232 0.00295 0.00315 0.00410 0.00781 Eigenvalues --- 0.00914 0.01021 0.01419 0.01529 0.01644 Eigenvalues --- 0.01819 0.01905 0.02050 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02230 Eigenvalues --- 0.02238 0.02240 0.02261 0.02263 0.02270 Eigenvalues --- 0.02286 0.02297 0.02302 0.02336 0.02470 Eigenvalues --- 0.02513 0.02558 0.03004 0.03246 0.04376 Eigenvalues --- 0.04712 0.04954 0.05186 0.05428 0.05536 Eigenvalues --- 0.05611 0.05992 0.06718 0.06796 0.07147 Eigenvalues --- 0.07311 0.08451 0.08544 0.09534 0.12778 Eigenvalues --- 0.15185 0.15745 0.15817 0.15991 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16024 0.16098 0.16241 0.17306 0.17438 Eigenvalues --- 0.18860 0.19427 0.21143 0.22034 0.22221 Eigenvalues --- 0.22752 0.23059 0.23306 0.23394 0.23724 Eigenvalues --- 0.24163 0.24557 0.24832 0.24977 0.25003 Eigenvalues --- 0.25184 0.25335 0.25710 0.25865 0.26635 Eigenvalues --- 0.27683 0.29228 0.29576 0.30244 0.30568 Eigenvalues --- 0.32376 0.33203 0.34051 0.34547 0.34654 Eigenvalues --- 0.34713 0.34848 0.34951 0.35080 0.35497 Eigenvalues --- 0.35532 0.35571 0.35597 0.35606 0.35733 Eigenvalues --- 0.35814 0.35949 0.36043 0.36296 0.36391 Eigenvalues --- 0.38802 0.40541 0.40773 0.42492 0.42770 Eigenvalues --- 0.43281 0.43638 0.46048 0.46126 0.46839 Eigenvalues --- 0.46991 0.47252 0.47370 0.47594 0.47845 Eigenvalues --- 0.48356 0.48700 0.49693 0.51735 0.52113 Eigenvalues --- 0.52720 0.53273 0.54075 0.55927 0.60023 Eigenvalues --- 0.64654 0.67042 1.31127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.93543461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31839002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000017 0.000004 NO Predicted change in Energy=-9.636513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977894 7.926416 6.673208 2 9 0 -1.990511 10.818685 2.821758 3 9 0 2.366490 9.377841 -0.055838 4 8 0 1.084614 8.418791 4.468693 5 7 0 1.126021 11.196767 5.089691 6 7 0 2.141832 10.917914 5.937957 7 7 0 2.704303 12.620359 4.567932 8 7 0 -0.492101 7.381582 6.489919 9 7 0 3.768884 4.254789 11.990741 10 6 0 3.060104 11.794834 5.586332 11 6 0 1.482641 12.211035 4.283778 12 6 0 -0.101956 10.427925 5.115415 13 6 0 -0.055173 9.191393 4.179111 14 6 0 -1.350972 8.338844 4.373504 15 6 0 -1.368166 7.117341 3.443818 16 6 0 -1.477979 7.879388 5.803047 17 6 0 -2.193717 7.228968 8.033980 18 6 0 -0.874372 7.013040 7.765463 19 6 0 2.985236 4.722751 11.279106 20 6 0 0.121157 6.430272 8.682388 21 6 0 -0.114472 6.371691 10.060246 22 6 0 0.818128 5.810361 10.914301 23 6 0 2.013890 5.302244 10.397590 24 6 0 2.264552 5.362492 9.024178 25 6 0 1.322725 5.922997 8.178259 26 6 0 0.069148 9.649635 2.729421 27 6 0 1.178328 9.295792 1.965427 28 6 0 1.282405 9.735489 0.657633 29 6 0 0.319154 10.525748 0.057530 30 6 0 -0.792655 10.886031 0.808266 31 6 0 -0.894029 10.445757 2.114492 32 1 0 4.017894 11.846041 6.084999 33 1 0 0.829244 12.615798 3.524534 34 1 0 0.914567 7.975126 5.322580 35 1 0 -2.207740 8.974004 4.140208 36 1 0 -2.743970 7.003248 8.934607 37 1 0 -1.027624 6.782456 10.475257 38 1 0 0.628742 5.771033 11.980542 39 1 0 3.191963 4.968456 8.625187 40 1 0 1.511653 5.964416 7.112850 41 1 0 1.953729 8.678754 2.398040 42 1 0 0.439321 10.848508 -0.969362 43 1 0 -1.581462 11.502773 0.394734 44 1 0 -0.929549 11.081289 4.840438 45 1 0 -0.240746 10.104606 6.146315 46 1 0 -0.485609 6.499245 3.616774 47 1 0 -2.258767 6.512951 3.627394 48 1 0 -1.376620 7.427133 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916687 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648257 4.234180 4.799413 0.000000 5 N 5.481317 3.872885 5.596761 2.846841 0.000000 6 N 5.975052 5.176562 6.192566 3.085783 1.352474 7 N 7.665027 5.323197 5.657499 4.504044 2.188566 8 N 2.551392 5.245409 7.416437 2.765355 4.374311 9 N 9.342163 12.661976 13.165579 9.006966 10.139048 10 C 7.252819 5.839901 6.177139 4.068088 2.084470 11 C 6.630513 4.017329 5.257418 3.817555 1.343656 12 C 4.117680 2.996698 5.825613 2.421326 1.449036 13 C 4.045118 2.869846 4.882008 1.407084 2.499180 14 C 2.847034 2.994418 5.875212 2.438757 3.849175 15 C 3.697943 3.804501 5.595097 2.959776 5.056836 16 C 1.734686 4.217847 7.166019 2.939105 4.277230 17 C 1.718449 6.332032 9.531962 4.987425 5.952556 18 C 2.540095 6.337896 8.790235 4.084416 5.353961 19 C 8.187594 11.551849 12.269217 7.978396 9.147591 20 C 3.984893 7.619994 9.491379 4.757908 6.052826 21 C 4.699828 8.700057 10.840999 6.074034 7.037513 22 C 6.072425 9.922753 11.639085 6.958505 7.939411 23 C 6.758344 10.191152 11.225372 6.762266 7.981698 24 C 6.291582 9.292234 9.928752 5.611209 7.128478 25 C 4.977368 7.977306 8.990315 4.477340 6.114785 26 C 5.273273 2.370106 3.620679 2.360342 3.013548 27 C 6.427486 3.618570 2.346055 2.654101 3.657522 28 C 7.590127 4.070470 1.346178 4.036953 4.669360 29 C 7.835448 3.614045 2.349921 4.948086 5.140423 30 C 6.923304 2.343832 3.605760 4.796888 4.701965 31 C 5.609943 1.357046 4.059773 3.683188 3.673748 32 H 8.040554 6.914126 6.821219 4.791933 3.126520 33 H 6.811662 3.416800 5.066217 4.309468 2.133411 34 H 4.120414 4.772779 5.744831 0.977179 3.236961 35 H 2.847221 2.277795 6.220407 3.354960 4.117785 36 H 2.453750 7.245149 10.610542 6.050307 6.880829 37 H 4.423548 8.705995 11.364858 6.574037 7.288940 38 H 6.769143 10.780659 12.684766 7.977864 8.784629 39 H 7.115257 9.734630 9.771606 5.798464 7.453838 40 H 4.919223 7.364955 7.985757 3.632890 5.623112 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867065 4.503062 2.590630 5.991024 6.107779 43 H 7.359320 2.554553 4.506071 5.763337 5.428326 44 H 4.184255 2.295577 6.143218 3.359158 2.073844 45 H 3.537529 3.824169 6.767021 2.722676 2.043849 46 H 4.194054 4.642665 5.468899 2.622218 5.180111 47 H 3.433949 4.388662 6.570144 3.939315 5.960975 48 H 4.592914 3.472675 4.882121 3.366127 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443862 6.430849 0.000000 9 N 9.147718 11.234509 7.628360 0.000000 10 C 1.317518 1.358390 5.736848 9.918222 0.000000 11 C 2.200682 1.319373 5.664828 11.310439 2.087643 12 C 2.439518 3.602997 3.364771 10.018040 3.476899 13 C 3.301703 4.418563 2.967517 10.000753 4.296874 14 C 4.615062 5.900375 2.476534 10.045632 5.733447 15 C 5.743272 6.937712 3.180573 10.374651 6.788143 16 C 4.727988 6.441567 1.300600 8.885655 5.997656 17 C 6.066187 8.066671 2.302805 7.749472 7.378398 18 C 5.261682 7.380592 1.381654 6.857168 6.564623 19 C 8.223093 10.367786 6.488264 1.157375 9.078968 20 C 5.635065 7.868835 2.467387 5.383664 6.855764 21 C 6.538525 8.783897 3.729573 4.825820 7.713904 22 C 7.252812 9.497901 4.874484 3.505066 8.320314 23 C 7.172200 9.381705 5.086603 2.591389 8.148405 24 C 6.356298 8.528079 4.254213 3.505784 7.336669 25 C 5.535259 7.732909 2.876032 4.827176 6.649440 26 C 4.024829 4.375999 4.427235 11.338627 4.659360 27 C 4.397796 4.489363 5.188985 11.516494 4.785106 28 C 5.478920 5.063073 6.534930 12.831992 5.629670 29 C 6.168903 5.515438 7.205522 13.914996 6.300082 30 C 5.909819 5.419566 6.682266 13.777836 6.204804 31 C 4.904922 4.867879 5.356778 12.554328 5.432204 32 H 2.098250 2.150949 6.358885 9.621170 1.081043 33 H 3.229598 2.145821 6.159259 12.256615 3.146701 34 H 3.247286 5.034961 1.921897 8.151835 4.388971 35 H 5.092098 6.132456 3.316680 10.937180 6.148051 36 H 6.940863 8.961220 3.345228 7.701380 8.237568 37 H 6.909020 9.105211 4.065545 5.629589 8.107715 38 H 8.080387 10.303786 5.830703 3.487061 9.115022 39 H 6.612113 8.674719 4.894372 3.488426 7.473384 40 H 5.129780 7.224998 2.532081 5.640190 6.222680 41 H 4.192879 4.561583 4.940467 10.718497 4.593390 42 H 7.114381 6.239489 8.278164 14.917353 7.123283 43 H 6.703156 6.085422 7.437890 14.684239 6.970088 44 H 3.265672 3.955739 4.074308 10.945465 4.121023 45 H 2.526174 4.182537 2.756103 9.189930 3.750475 46 H 5.640565 6.967659 3.005582 9.657206 6.670420 47 H 6.641360 7.925724 3.474143 10.553551 7.747652 48 H 6.090955 6.952281 4.187143 11.338865 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390290 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897318 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976796 2.526441 1.506924 2.481680 17 C 7.238827 4.809035 4.825402 3.916775 4.665146 18 C 6.685566 4.390993 4.275305 3.672913 4.351015 19 C 10.356969 8.948232 8.923160 8.919987 9.277818 20 C 7.390442 5.362305 5.285300 4.937235 5.489332 21 C 8.367573 6.395666 6.522422 6.143098 6.775312 22 C 9.239807 7.469641 7.586621 7.340316 7.892794 23 C 9.240796 7.658380 7.620761 7.538756 7.942784 24 C 8.365722 6.821832 6.596687 6.599958 6.885967 25 C 7.398106 5.630729 5.345485 5.240337 5.575149 26 C 3.312817 2.515549 1.525465 2.537307 2.998124 27 C 3.737111 3.583753 2.536301 3.621043 3.662776 28 C 4.395151 4.718871 3.806042 4.763717 4.652210 29 C 4.696282 5.076328 4.348339 5.118546 5.092272 30 C 4.360252 4.386167 3.844252 4.417104 4.634692 31 C 3.670227 3.103745 2.557295 3.122662 3.615283 32 H 3.131313 4.463666 5.222016 6.637347 7.638461 33 H 1.080377 2.860913 3.596833 4.875082 5.921837 34 H 4.398265 2.663167 1.930602 2.483083 3.078378 35 H 4.910997 2.738475 2.163866 1.091745 2.153379 36 H 8.161832 5.770172 5.884926 4.952567 5.661680 37 H 8.608444 6.547840 6.811028 6.305417 7.047642 38 H 10.071888 8.327696 8.545697 8.269216 8.869940 39 H 8.615367 7.278338 6.938638 7.076339 7.229043 40 H 6.857459 5.149408 4.634129 4.619150 4.804621 41 H 4.031741 3.830088 2.733258 3.865107 3.816628 42 H 5.526344 6.123266 5.431144 6.168451 6.055145 43 H 5.001503 5.062516 4.689727 5.088634 5.345506 44 H 2.721186 1.089682 2.184856 2.813651 4.225615 45 H 3.297900 1.089290 2.176761 2.737404 4.183100 46 H 6.078112 4.222280 2.783731 2.169243 1.091266 47 H 6.848148 4.710951 3.512017 2.171325 1.091859 48 H 5.883796 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762256 10.289552 6.767926 27 C 4.877448 7.243603 6.562390 10.531963 7.378780 28 C 6.126999 8.530918 7.911047 11.867724 8.756121 29 C 6.576007 8.989273 8.554289 12.911489 9.549885 30 C 5.870043 8.218761 7.962998 12.723874 9.093440 31 C 4.531300 6.861287 6.611914 11.480054 7.764791 32 H 6.783691 7.981229 7.079275 8.876170 7.159717 33 H 5.740076 7.647963 7.230400 11.273060 8.084898 34 H 2.442189 4.191643 3.177041 7.095479 3.782113 35 H 2.120322 4.266944 4.331943 9.798164 5.703134 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742076 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184365 5.870689 4.631903 2.673273 3.401474 40 H 3.784258 4.022106 2.686751 4.590302 2.148011 41 H 4.899967 7.146118 6.291422 9.776876 6.921490 42 H 7.639190 10.054558 9.629838 13.929521 10.619714 43 H 6.510720 8.774870 8.659407 13.612237 9.864806 44 H 3.388150 5.161125 5.010935 9.859665 6.123441 45 H 2.569080 3.955588 3.546957 8.106594 4.479216 46 H 2.769365 4.791851 4.198422 8.597327 5.102291 47 H 2.685189 4.464852 4.392067 9.447384 5.587829 48 H 3.436919 5.698823 5.407266 10.257779 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071563 9.026774 7.926119 6.719310 27 C 8.703321 9.610428 9.367388 8.153324 7.070777 28 C 10.083428 10.991880 10.726393 9.491406 8.431877 29 C 10.839674 11.847081 11.707859 10.528274 9.388222 30 C 10.316895 11.423178 11.445982 10.361332 9.133638 31 C 8.963298 10.092324 10.174548 9.141114 7.882806 32 H 7.927644 8.366008 8.089237 7.331398 6.835798 33 H 9.088179 10.046031 10.105956 9.215022 8.166656 34 H 5.106407 5.996903 5.840251 4.727593 3.540160 35 H 6.797106 8.065535 8.393975 7.543048 6.170793 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683158 7.416192 6.434539 42 H 11.916410 12.913089 12.745506 11.545505 10.426890 43 H 11.040932 12.199298 12.305700 11.267750 10.007571 44 H 7.077503 8.229755 8.540675 7.772425 6.543835 45 H 5.410125 6.503495 6.798485 6.086563 4.905007 46 H 6.455412 7.445012 7.325284 6.172165 4.940576 47 H 6.782295 7.941028 8.096725 7.135071 5.821125 48 H 7.837367 8.942394 8.944932 7.837950 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628206 5.615851 6.433789 7.194042 7.204646 33 H 3.163554 3.684442 4.089090 4.080272 3.605657 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762430 4.037162 4.988918 5.045925 4.093917 36 H 7.308990 8.319234 9.601309 10.029618 9.215262 37 H 8.331963 9.143320 10.509157 11.151461 10.504535 38 H 10.046887 10.631486 12.014677 12.839835 12.369451 39 H 8.150182 8.193471 9.479079 10.608548 10.582964 40 H 5.905600 6.140451 7.479531 8.485596 8.323455 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987084 4.919327 4.974344 4.039218 45 H 3.460954 4.488628 5.708053 6.128960 5.423099 46 H 3.319654 3.649152 4.728178 5.434021 5.217842 47 H 4.008033 4.724401 5.634193 5.957529 5.405626 48 H 2.672063 3.194738 3.927611 4.237054 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469367 0.000000 33 H 3.109174 4.161250 0.000000 34 H 4.434734 5.019552 4.977558 0.000000 35 H 2.827617 7.126664 4.781735 3.484905 0.000000 36 H 7.860478 8.791799 8.575399 5.232225 5.211304 37 H 9.129075 8.388773 9.262202 5.634238 6.806497 38 H 11.023194 9.118635 10.880950 7.019129 8.931713 39 H 9.438501 7.378069 9.491098 5.013363 8.081847 40 H 7.131150 6.475434 7.588318 2.757632 5.632771 41 H 3.363394 5.280734 4.246619 3.182434 4.521078 42 H 3.383813 7.972783 4.844632 6.933305 6.052140 43 H 2.132467 7.990604 4.104385 6.554245 4.562398 44 H 2.799276 5.158582 2.679491 3.644375 2.562176 45 H 4.098629 4.601344 3.784798 2.558900 3.028497 46 H 4.242477 7.413630 6.256961 2.654900 3.060090 47 H 4.429260 8.595240 6.840404 3.883511 2.514431 48 H 3.070032 7.888284 5.749629 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744291 4.292190 4.950894 2.470332 0.000000 41 H 8.222068 8.816226 10.101226 7.353700 5.458250 42 H 11.090896 12.233725 13.911026 11.584793 9.504020 43 H 9.722479 11.144733 13.113687 11.542238 9.239797 44 H 6.056795 7.088073 9.033724 8.287214 6.107841 45 H 4.864065 5.513220 7.319431 6.656450 4.598507 46 H 5.799445 6.885694 8.469043 6.399380 4.061730 47 H 5.351852 6.962871 8.869229 7.554724 5.163850 48 H 6.691997 8.110933 9.929674 8.105607 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973422 4.512973 0.000000 45 H 4.571470 7.186706 6.069026 1.770219 0.000000 46 H 3.490837 6.387818 6.051258 4.763357 4.411028 47 H 4.893580 6.870728 5.983908 4.909991 4.828805 48 H 3.557777 5.132188 4.545763 4.418210 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4601552921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000014 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3512. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000683 0.000000267 2 9 0.000000382 0.000001043 0.000000598 3 9 -0.000000274 0.000000433 -0.000000060 4 8 -0.000000103 -0.000000024 -0.000000150 5 7 0.000000635 0.000000029 0.000000188 6 7 0.000000976 -0.000000825 0.000000297 7 7 0.000000658 -0.000000356 0.000000535 8 7 -0.000000186 -0.000000039 -0.000000127 9 7 -0.000000564 -0.000002009 -0.000001131 10 6 0.000000834 -0.000000804 0.000000255 11 6 0.000000975 0.000000120 0.000000603 12 6 0.000000327 0.000000020 0.000000358 13 6 0.000000114 0.000000303 0.000000180 14 6 -0.000000190 0.000000560 0.000000144 15 6 -0.000000527 0.000000823 -0.000000067 16 6 -0.000000161 0.000000445 -0.000000006 17 6 -0.000000071 0.000000255 -0.000000055 18 6 -0.000000201 -0.000000138 -0.000000013 19 6 -0.000000186 -0.000001819 -0.000000713 20 6 -0.000000228 -0.000000490 -0.000000329 21 6 -0.000000144 -0.000000680 -0.000000434 22 6 -0.000000309 -0.000001050 -0.000000488 23 6 -0.000000435 -0.000001273 -0.000000767 24 6 -0.000000440 -0.000001102 -0.000000869 25 6 -0.000000445 -0.000000681 -0.000000546 26 6 -0.000000002 0.000000592 0.000000255 27 6 -0.000000045 0.000000390 -0.000000015 28 6 -0.000000173 0.000000596 0.000000190 29 6 -0.000000021 0.000000959 0.000000342 30 6 0.000000209 0.000001099 0.000000479 31 6 0.000000093 0.000000956 0.000000492 32 1 0.000000925 -0.000001079 0.000000211 33 1 0.000000870 0.000000191 0.000000781 34 1 -0.000000177 -0.000000150 -0.000000145 35 1 -0.000000010 0.000000893 0.000000316 36 1 -0.000000052 0.000000211 0.000000020 37 1 0.000000037 -0.000000558 -0.000000173 38 1 -0.000000094 -0.000001244 -0.000000487 39 1 -0.000000597 -0.000001290 -0.000000885 40 1 -0.000000493 -0.000000580 -0.000000548 41 1 -0.000000251 0.000000113 -0.000000128 42 1 -0.000000014 0.000001096 0.000000401 43 1 0.000000292 0.000001375 0.000000708 44 1 0.000000591 0.000000434 0.000000533 45 1 0.000000460 0.000000077 0.000000402 46 1 -0.000000696 0.000000527 -0.000000276 47 1 -0.000000700 0.000000987 -0.000000109 48 1 -0.000000577 0.000000980 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000088 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 65 DE= -4.41D-11 DEPred=-9.64D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00298 0.00322 0.00419 0.00797 Eigenvalues --- 0.00911 0.01024 0.01440 0.01531 0.01648 Eigenvalues --- 0.01819 0.01904 0.02051 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02238 0.02243 0.02262 0.02264 0.02270 Eigenvalues --- 0.02286 0.02298 0.02302 0.02338 0.02465 Eigenvalues --- 0.02517 0.02565 0.03004 0.03250 0.04397 Eigenvalues --- 0.04731 0.04965 0.05219 0.05403 0.05535 Eigenvalues --- 0.05608 0.06001 0.06740 0.06890 0.07169 Eigenvalues --- 0.07442 0.08485 0.08548 0.09543 0.12705 Eigenvalues --- 0.15306 0.15739 0.15826 0.15991 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16020 0.16096 0.16245 0.17324 0.17476 Eigenvalues --- 0.18849 0.19477 0.21173 0.22035 0.22255 Eigenvalues --- 0.22702 0.23044 0.23328 0.23446 0.23738 Eigenvalues --- 0.24168 0.24552 0.24834 0.24982 0.25002 Eigenvalues --- 0.25191 0.25529 0.25743 0.25882 0.26757 Eigenvalues --- 0.27699 0.29248 0.29559 0.30264 0.30561 Eigenvalues --- 0.32477 0.33208 0.34091 0.34548 0.34659 Eigenvalues --- 0.34714 0.34853 0.34970 0.35080 0.35495 Eigenvalues --- 0.35533 0.35570 0.35598 0.35607 0.35735 Eigenvalues --- 0.35815 0.35943 0.36045 0.36312 0.36398 Eigenvalues --- 0.38966 0.40574 0.40792 0.42454 0.42785 Eigenvalues --- 0.43292 0.43660 0.46063 0.46140 0.46845 Eigenvalues --- 0.46956 0.47245 0.47337 0.47615 0.47823 Eigenvalues --- 0.48381 0.48706 0.49629 0.51728 0.52169 Eigenvalues --- 0.52722 0.53205 0.54061 0.55950 0.60026 Eigenvalues --- 0.64720 0.67093 1.31139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.63655781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23289 0.76711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 -0.00000 0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 -0.00000 0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A37 1.89550 0.00000 -0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 -0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A59 2.09548 -0.00000 -0.00000 0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 0.00000 2.08972 A61 2.09400 -0.00000 -0.00000 0.00000 -0.00000 2.09400 A62 2.09947 0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 -0.00000 0.00000 2.08379 A65 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 -0.00000 -0.00000 -0.00000 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0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 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 0.000013 0.000004 NO Predicted change in Energy=-3.844146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926425 6.673210 2 9 0 -1.990506 10.818686 2.821762 3 9 0 2.366491 9.377839 -0.055840 4 8 0 1.084617 8.418785 4.468691 5 7 0 1.126023 11.196770 5.089684 6 7 0 2.141850 10.917911 5.937928 7 7 0 2.704284 12.620383 4.567923 8 7 0 -0.492101 7.381579 6.489920 9 7 0 3.768875 4.254777 11.990746 10 6 0 3.060109 11.794844 5.586302 11 6 0 1.482622 12.211054 4.283783 12 6 0 -0.101950 10.427921 5.115418 13 6 0 -0.055169 9.191390 4.179111 14 6 0 -1.350969 8.338842 4.373505 15 6 0 -1.368164 7.117338 3.443820 16 6 0 -1.477977 7.879389 5.803048 17 6 0 -2.193716 7.228975 8.033983 18 6 0 -0.874372 7.013041 7.765466 19 6 0 2.985229 4.722742 11.279110 20 6 0 0.121155 6.430270 8.682391 21 6 0 -0.114478 6.371681 10.060247 22 6 0 0.818120 5.810349 10.914303 23 6 0 2.013885 5.302237 10.397594 24 6 0 2.264552 5.362494 9.024183 25 6 0 1.322727 5.923001 8.178264 26 6 0 0.069152 9.649633 2.729422 27 6 0 1.178331 9.295790 1.965427 28 6 0 1.282407 9.735488 0.657633 29 6 0 0.319156 10.525748 0.057531 30 6 0 -0.792651 10.886031 0.808268 31 6 0 -0.894024 10.445757 2.114495 32 1 0 4.017908 11.846050 6.084954 33 1 0 0.829207 12.615825 3.524557 34 1 0 0.914570 7.975120 5.322579 35 1 0 -2.207736 8.974003 4.140208 36 1 0 -2.743969 7.003260 8.934611 37 1 0 -1.027633 6.782441 10.475258 38 1 0 0.628729 5.771015 11.980543 39 1 0 3.191965 4.968462 8.625194 40 1 0 1.511658 5.964425 7.112855 41 1 0 1.953731 8.678751 2.398038 42 1 0 0.439322 10.848508 -0.969361 43 1 0 -1.581459 11.502775 0.394738 44 1 0 -0.929547 11.081282 4.840446 45 1 0 -0.240731 10.104600 6.146318 46 1 0 -0.485609 6.499241 3.616777 47 1 0 -2.258766 6.512951 3.627396 48 1 0 -1.376616 7.427130 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916682 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234180 4.799413 0.000000 5 N 5.481315 3.872876 5.596757 2.846848 0.000000 6 N 5.975063 5.176554 6.192539 3.085778 1.352474 7 N 7.665024 5.323180 5.657506 4.504064 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374319 9 N 9.342164 12.661976 13.165586 9.006970 10.139062 10 C 7.252826 5.839887 6.177118 4.068095 2.084469 11 C 6.630504 4.017313 5.257438 3.817578 1.343656 12 C 4.117674 2.996698 5.825613 2.421326 1.449036 13 C 4.045117 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849175 15 C 3.697945 3.804503 5.595098 2.959773 5.056837 16 C 1.734686 4.217846 7.166020 2.939106 4.277232 17 C 1.718449 6.332028 9.531964 4.987426 5.952558 18 C 2.540095 6.337894 8.790237 4.084419 5.353968 19 C 8.187594 11.551849 12.269224 7.978400 9.147605 20 C 3.984893 7.619993 9.491384 4.757911 6.052836 21 C 4.699827 8.700058 10.841006 6.074040 7.037529 22 C 6.072424 9.922754 11.639092 6.958511 7.939428 23 C 6.758344 10.191152 11.225379 6.762270 7.981711 24 C 6.291583 9.292232 9.928756 5.611209 7.128485 25 C 4.977369 7.977303 8.990318 4.477339 6.114790 26 C 5.273271 2.370106 3.620679 2.360342 3.013544 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835446 3.614045 2.349921 4.948086 5.140415 30 C 6.923300 2.343832 3.605760 4.796888 4.701956 31 C 5.609940 1.357046 4.059773 3.683188 3.673740 32 H 8.040567 6.914112 6.821187 4.791936 3.126520 33 H 6.811643 3.416784 5.066264 4.309497 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236971 35 H 2.847220 2.277794 6.220406 3.354960 4.117784 36 H 2.453749 7.245144 10.610543 6.050308 6.880830 37 H 4.423547 8.705998 11.364866 6.574045 7.288960 38 H 6.769142 10.780662 12.684775 7.977872 8.784649 39 H 7.115258 9.734626 9.771609 5.798462 7.453842 40 H 4.919225 7.364950 7.985757 3.632885 5.623110 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867063 4.503062 2.590631 5.991024 6.107772 43 H 7.359315 2.554553 4.506071 5.763337 5.428317 44 H 4.184239 2.295578 6.143224 3.359158 2.073843 45 H 3.537529 3.824174 6.767019 2.722674 2.043850 46 H 4.194056 4.642668 5.468904 2.622216 5.180114 47 H 3.433953 4.388664 6.570145 3.939314 5.960976 48 H 4.592916 3.472679 4.882121 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430865 0.000000 9 N 9.147740 11.234546 7.628361 0.000000 10 C 1.317518 1.358390 5.736866 9.918259 0.000000 11 C 2.200682 1.319373 5.664839 11.310463 2.087643 12 C 2.439519 3.602997 3.364770 10.018040 3.476899 13 C 3.301697 4.418569 2.967518 10.000755 4.296873 14 C 4.615062 5.900379 2.476534 10.045633 5.733449 15 C 5.743268 6.937719 3.180572 10.374650 6.788144 16 C 4.727997 6.441573 1.300600 8.885655 5.997666 17 C 6.066203 8.066676 2.302805 7.749472 7.378413 18 C 5.261700 7.380606 1.381654 6.857168 6.564643 19 C 8.223116 10.367821 6.488265 1.157375 9.079004 20 C 5.635086 7.868857 2.467387 5.383664 6.855791 21 C 6.538557 8.783924 3.729575 4.825820 7.713941 22 C 7.252844 9.497933 4.874485 3.505066 8.320354 23 C 7.172222 9.381736 5.086604 2.591389 8.148439 24 C 6.356310 8.528105 4.254212 3.505784 7.336693 25 C 5.535268 7.732929 2.876031 4.827176 6.649460 26 C 4.024813 4.375998 4.427237 11.338631 4.659348 27 C 4.397774 4.489369 5.188987 11.516499 4.785091 28 C 5.478894 5.063074 6.534932 12.831998 5.629649 29 C 6.168880 5.515429 7.205523 13.915001 6.300058 30 C 5.909800 5.419552 6.682267 13.777839 6.204782 31 C 4.904906 4.867867 5.356779 12.554330 5.432187 32 H 2.098250 2.150949 6.358905 9.621217 1.081043 33 H 3.229598 2.145821 6.159266 12.256636 3.146701 34 H 3.247289 5.034983 1.921900 8.151838 4.388984 35 H 5.092099 6.132452 3.316680 10.937181 6.148051 36 H 6.940881 8.961223 3.345228 7.701380 8.237584 37 H 6.909059 9.105240 4.065547 5.629589 8.107756 38 H 8.080425 10.303821 5.830705 3.487061 9.115067 39 H 6.612115 8.674743 4.894371 3.488426 7.473402 40 H 5.129777 7.225013 2.532078 5.640190 6.222688 41 H 4.192857 4.561600 4.940470 10.718504 4.593380 42 H 7.114356 6.239479 8.278165 14.917358 7.123257 43 H 6.703138 6.085402 7.437890 14.684242 6.970065 44 H 3.265675 3.955734 4.074300 10.945461 4.121022 45 H 2.526181 4.182536 2.756101 9.189924 3.750478 46 H 5.640560 6.967673 3.005581 9.657205 6.670424 47 H 6.641359 7.925729 3.474143 10.553550 7.747654 48 H 6.090946 6.952285 4.187142 11.338864 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390299 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976794 2.526440 1.506924 2.481680 17 C 7.238824 4.809030 4.825401 3.916775 4.665147 18 C 6.685572 4.390990 4.275306 3.672913 4.351015 19 C 10.356991 8.948232 8.923162 8.919987 9.277817 20 C 7.390454 5.362303 5.285301 4.937235 5.489331 21 C 8.367589 6.395669 6.522426 6.143099 6.775311 22 C 9.239826 7.469643 7.586625 7.340317 7.892792 23 C 9.240815 7.658379 7.620762 7.538757 7.942784 24 C 8.365738 6.821827 6.596686 6.599958 6.885967 25 C 7.398119 5.630723 5.345483 5.240336 5.575149 26 C 3.312825 2.515549 1.525465 2.537308 2.998126 27 C 3.737129 3.583753 2.536301 3.621043 3.662777 28 C 4.395165 4.718872 3.806042 4.763717 4.652211 29 C 4.696287 5.076329 4.348339 5.118546 5.092274 30 C 4.360247 4.386168 3.844252 4.417104 4.634695 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222012 6.637349 7.638460 33 H 1.080377 2.860911 3.596848 4.875086 5.921850 34 H 4.398285 2.663167 1.930602 2.483083 3.078375 35 H 4.910993 2.738476 2.163866 1.091745 2.153379 36 H 8.161825 5.770166 5.884925 4.952566 5.661682 37 H 8.608460 6.547847 6.811034 6.305419 7.047640 38 H 10.071909 8.327702 8.545702 8.269218 8.869938 39 H 8.615384 7.278330 6.938634 7.076338 7.229044 40 H 6.857468 5.149396 4.634124 4.619148 4.804623 41 H 4.031767 3.830087 2.733258 3.865107 3.816629 42 H 5.526348 6.123267 5.431144 6.168451 6.055146 43 H 5.001492 5.062517 4.689727 5.088633 5.345508 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078127 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883804 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289555 6.767928 27 C 4.877448 7.243604 6.562392 10.531968 7.378783 28 C 6.126999 8.530919 7.911049 11.867730 8.756124 29 C 6.576007 8.989272 8.554290 12.911493 9.549887 30 C 5.870042 8.218759 7.962997 12.723877 9.093441 31 C 4.531299 6.861285 6.611913 11.480056 7.764792 32 H 6.783703 7.981251 7.079301 8.876216 7.159751 33 H 5.740074 7.647950 7.230399 11.273078 8.084904 34 H 2.442191 4.191645 3.177044 7.095482 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776882 6.921494 42 H 7.639190 10.054557 9.629839 13.929526 10.619716 43 H 6.510719 8.774867 8.659406 13.612239 9.864806 44 H 3.388140 5.161111 5.010924 9.859660 6.123432 45 H 2.569081 3.955585 3.546953 8.106589 4.479211 46 H 2.769365 4.791852 4.198422 8.597326 5.102290 47 H 2.685190 4.464855 4.392068 9.447384 5.587829 48 H 3.436919 5.698824 5.407266 10.257778 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026777 7.926119 6.719310 27 C 8.703326 9.610434 9.367393 8.153326 7.070778 28 C 10.083434 10.991886 10.726398 9.491409 8.431878 29 C 10.839679 11.847086 11.707863 10.528276 9.388223 30 C 10.316898 11.423181 11.445985 10.361332 9.133637 31 C 8.963301 10.092327 10.174550 9.141113 7.882805 32 H 7.927692 8.366059 8.089280 7.331427 6.835822 33 H 9.088186 10.046043 10.105971 9.215037 8.166667 34 H 5.106414 5.996909 5.840255 4.727593 3.540159 35 H 6.797108 8.065536 8.393976 7.543048 6.170792 36 H 2.929193 4.246257 5.260321 5.271188 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264956 9.057820 8.683164 7.416195 6.434542 42 H 11.916414 12.913094 12.745510 11.545507 10.426891 43 H 11.040934 12.199301 12.305702 11.267749 10.007570 44 H 7.077499 8.229751 8.540669 7.772416 6.543823 45 H 5.410126 6.503495 6.798480 6.086552 4.904995 46 H 6.455410 7.445009 7.325282 6.172164 4.940576 47 H 6.782293 7.941026 8.096724 7.135072 5.821127 48 H 7.837366 8.942393 8.944931 7.837949 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628190 5.615828 6.433759 7.194010 7.204619 33 H 3.163577 3.684482 4.089130 4.080299 3.605667 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308989 8.319235 9.601309 10.029616 9.215259 37 H 8.331969 9.143327 10.509164 11.151467 10.504540 38 H 10.046893 10.631494 12.014684 12.839842 12.369456 39 H 8.150181 8.193472 9.479081 10.608548 10.582963 40 H 5.905597 6.140449 7.479530 8.485595 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649156 4.728182 5.434026 5.217846 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194738 3.927612 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469347 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019564 4.977581 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860475 8.791823 8.575381 5.232227 5.211303 37 H 9.129080 8.388826 9.262206 5.634247 6.806500 38 H 11.023199 9.118693 10.880961 7.019137 8.931715 39 H 9.438499 7.378090 9.491115 5.013361 8.081845 40 H 7.131146 6.475445 7.588329 2.757625 5.632769 41 H 3.363394 5.280716 4.246663 3.182434 4.521077 42 H 3.383813 7.972749 4.844659 6.933305 6.052138 43 H 2.132467 7.990576 4.104383 6.554245 4.562396 44 H 2.799279 5.158583 2.679478 3.644373 2.562172 45 H 4.098631 4.601350 3.784792 2.558897 3.028504 46 H 4.242481 7.413631 6.256983 2.654897 3.060090 47 H 4.429261 8.595241 6.840411 3.883509 2.514430 48 H 3.070035 7.888276 5.749645 3.755766 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816235 10.101235 7.353701 5.458250 42 H 11.090894 12.233730 13.911033 11.584794 9.504019 43 H 9.722474 11.144737 13.113691 11.542236 9.239794 44 H 6.056779 7.088071 9.033722 8.287203 6.107826 45 H 4.864061 5.513228 7.319434 6.656436 4.598490 46 H 5.799447 6.885692 8.469040 6.399380 4.061732 47 H 5.351855 6.962867 8.869226 7.554726 5.163855 48 H 6.691998 8.110932 9.929673 8.105607 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763354 4.411027 47 H 4.893582 6.870728 5.983909 4.909986 4.828807 48 H 3.557776 5.132189 4.545767 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598028525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000009 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 727 42. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000051 0.000000640 0.000000206 2 9 0.000000346 0.000001058 0.000000619 3 9 -0.000000297 0.000000441 -0.000000049 4 8 -0.000000127 -0.000000017 -0.000000094 5 7 0.000000619 -0.000000239 0.000000445 6 7 0.000000570 -0.000000442 0.000000212 7 7 0.000001103 -0.000000457 0.000000485 8 7 -0.000000201 0.000000048 -0.000000116 9 7 -0.000000500 -0.000002017 -0.000001090 10 6 0.000000864 -0.000000715 0.000000308 11 6 0.000000817 -0.000000155 0.000000592 12 6 0.000000498 0.000000205 0.000000379 13 6 0.000000058 0.000000341 0.000000144 14 6 -0.000000149 0.000000624 0.000000135 15 6 -0.000000560 0.000000791 -0.000000083 16 6 -0.000000126 0.000000392 0.000000081 17 6 -0.000000091 0.000000198 0.000000002 18 6 -0.000000160 -0.000000088 -0.000000176 19 6 -0.000000376 -0.000001736 -0.000000868 20 6 -0.000000235 -0.000000508 -0.000000343 21 6 -0.000000121 -0.000000681 -0.000000342 22 6 -0.000000196 -0.000001069 -0.000000511 23 6 -0.000000389 -0.000001284 -0.000000730 24 6 -0.000000482 -0.000001120 -0.000000772 25 6 -0.000000410 -0.000000739 -0.000000557 26 6 0.000000025 0.000000556 0.000000207 27 6 -0.000000152 0.000000403 0.000000074 28 6 -0.000000138 0.000000591 0.000000132 29 6 -0.000000002 0.000000955 0.000000344 30 6 0.000000164 0.000001103 0.000000532 31 6 0.000000202 0.000000883 0.000000464 32 1 0.000000915 -0.000001048 0.000000235 33 1 0.000000855 0.000000216 0.000000621 34 1 -0.000000150 -0.000000131 -0.000000139 35 1 -0.000000008 0.000000886 0.000000320 36 1 -0.000000066 0.000000183 0.000000032 37 1 0.000000026 -0.000000520 -0.000000174 38 1 -0.000000089 -0.000001212 -0.000000505 39 1 -0.000000615 -0.000001300 -0.000000894 40 1 -0.000000507 -0.000000600 -0.000000554 41 1 -0.000000251 0.000000122 -0.000000128 42 1 -0.000000009 0.000001099 0.000000393 43 1 0.000000285 0.000001382 0.000000700 44 1 0.000000601 0.000000428 0.000000566 45 1 0.000000471 0.000000036 0.000000314 46 1 -0.000000698 0.000000534 -0.000000278 47 1 -0.000000692 0.000000986 -0.000000109 48 1 -0.000000574 0.000000976 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000024 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 66 DE= 3.18D-11 DEPred=-3.84D-11 R=-8.28D-01 Trust test=-8.28D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00295 0.00317 0.00416 0.00780 Eigenvalues --- 0.00913 0.01019 0.01421 0.01526 0.01644 Eigenvalues --- 0.01819 0.01904 0.02048 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02230 Eigenvalues --- 0.02238 0.02240 0.02261 0.02263 0.02270 Eigenvalues --- 0.02286 0.02297 0.02302 0.02337 0.02470 Eigenvalues --- 0.02513 0.02557 0.03004 0.03246 0.04379 Eigenvalues --- 0.04713 0.04954 0.05186 0.05428 0.05539 Eigenvalues --- 0.05611 0.05989 0.06721 0.06785 0.07144 Eigenvalues --- 0.07309 0.08459 0.08542 0.09536 0.12783 Eigenvalues --- 0.15202 0.15722 0.15816 0.15991 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16023 0.16100 0.16237 0.17298 0.17451 Eigenvalues --- 0.18869 0.19427 0.21143 0.22034 0.22213 Eigenvalues --- 0.22746 0.23065 0.23298 0.23397 0.23741 Eigenvalues --- 0.24164 0.24561 0.24831 0.24975 0.25004 Eigenvalues --- 0.25181 0.25376 0.25714 0.25870 0.26677 Eigenvalues --- 0.27633 0.29221 0.29576 0.30245 0.30602 Eigenvalues --- 0.32394 0.33203 0.34043 0.34545 0.34655 Eigenvalues --- 0.34713 0.34841 0.34958 0.35078 0.35496 Eigenvalues --- 0.35532 0.35570 0.35598 0.35606 0.35739 Eigenvalues --- 0.35814 0.35948 0.36039 0.36295 0.36382 Eigenvalues --- 0.38797 0.40524 0.40858 0.42475 0.42773 Eigenvalues --- 0.43262 0.43651 0.46034 0.46123 0.46842 Eigenvalues --- 0.46976 0.47255 0.47359 0.47603 0.47847 Eigenvalues --- 0.48341 0.48697 0.49711 0.51715 0.52182 Eigenvalues --- 0.52723 0.53260 0.54076 0.55917 0.59997 Eigenvalues --- 0.64572 0.67034 1.31154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.12805163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81639 0.18361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.235016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926429 6.673212 2 9 0 -1.990508 10.818683 2.821759 3 9 0 2.366493 9.377841 -0.055838 4 8 0 1.084617 8.418789 4.468693 5 7 0 1.126020 11.196772 5.089685 6 7 0 2.141844 10.917915 5.937934 7 7 0 2.704285 12.620382 4.567923 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768874 4.254771 11.990743 10 6 0 3.060105 11.794847 5.586307 11 6 0 1.482623 12.211053 4.283781 12 6 0 -0.101952 10.427923 5.115417 13 6 0 -0.055169 9.191391 4.179111 14 6 0 -1.350969 8.338842 4.373506 15 6 0 -1.368161 7.117337 3.443821 16 6 0 -1.477976 7.879390 5.803049 17 6 0 -2.193714 7.228979 8.033985 18 6 0 -0.874371 7.013043 7.765466 19 6 0 2.985229 4.722737 11.279108 20 6 0 0.121156 6.430270 8.682391 21 6 0 -0.114475 6.371686 10.060248 22 6 0 0.818123 5.810352 10.914303 23 6 0 2.013885 5.302234 10.397592 24 6 0 2.264549 5.362487 9.024180 25 6 0 1.322724 5.922995 8.178262 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178332 9.295792 1.965428 28 6 0 1.282408 9.735489 0.657634 29 6 0 0.319156 10.525747 0.057531 30 6 0 -0.792652 10.886028 0.808266 31 6 0 -0.894026 10.445756 2.114493 32 1 0 4.017902 11.846055 6.084962 33 1 0 0.829211 12.615821 3.524551 34 1 0 0.914570 7.975123 5.322580 35 1 0 -2.207736 8.974002 4.140207 36 1 0 -2.743967 7.003265 8.934613 37 1 0 -1.027627 6.782450 10.475259 38 1 0 0.628734 5.771021 11.980543 39 1 0 3.191960 4.968450 8.625190 40 1 0 1.511653 5.964417 7.112853 41 1 0 1.953733 8.678754 2.398040 42 1 0 0.439323 10.848506 -0.969362 43 1 0 -1.581461 11.502771 0.394735 44 1 0 -0.929549 11.081283 4.840443 45 1 0 -0.240735 10.104603 6.146317 46 1 0 -0.485605 6.499242 3.616779 47 1 0 -2.258762 6.512949 3.627397 48 1 0 -1.376613 7.427128 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481311 3.872878 5.596757 2.846847 0.000000 6 N 5.975056 5.176556 6.192543 3.085779 1.352474 7 N 7.665020 5.323184 5.657503 4.504060 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374319 9 N 9.342164 12.661978 13.165585 9.006971 10.139066 10 C 7.252820 5.839890 6.177120 4.068094 2.084469 11 C 6.630501 4.017317 5.257433 3.817573 1.343656 12 C 4.117671 2.996698 5.825613 2.421326 1.449036 13 C 4.045116 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697948 3.804503 5.595099 2.959774 5.056836 16 C 1.734686 4.217846 7.166021 2.939106 4.277231 17 C 1.718449 6.332027 9.531963 4.987425 5.952555 18 C 2.540095 6.337894 8.790237 4.084418 5.353967 19 C 8.187594 11.551851 12.269223 7.978401 9.147609 20 C 3.984893 7.619993 9.491383 4.757911 6.052836 21 C 4.699827 8.700058 10.841004 6.074038 7.037526 22 C 6.072424 9.922754 11.639090 6.958509 7.939427 23 C 6.758344 10.191154 11.225378 6.762270 7.981714 24 C 6.291582 9.292235 9.928756 5.611211 7.128491 25 C 4.977369 7.977305 8.990318 4.477341 6.114795 26 C 5.273270 2.370106 3.620679 2.360342 3.013545 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140416 30 C 6.923300 2.343832 3.605760 4.796888 4.701958 31 C 5.609938 1.357046 4.059773 3.683188 3.673741 32 H 8.040560 6.914115 6.821192 4.791935 3.126520 33 H 6.811643 3.416787 5.066254 4.309491 2.133411 34 H 4.120414 4.772779 5.744830 0.977179 3.236970 35 H 2.847219 2.277794 6.220406 3.354960 4.117784 36 H 2.453749 7.245143 10.610543 6.050307 6.880826 37 H 4.423548 8.705997 11.364863 6.574042 7.288954 38 H 6.769142 10.780661 12.684772 7.977870 8.784646 39 H 7.115257 9.734630 9.771611 5.798465 7.453851 40 H 4.919224 7.364953 7.985759 3.632889 5.623118 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991024 6.107773 43 H 7.359314 2.554553 4.506071 5.763337 5.428319 44 H 4.184238 2.295578 6.143222 3.359158 2.073843 45 H 3.537524 3.824173 6.767019 2.722674 2.043850 46 H 4.194058 4.642668 5.468904 2.622216 5.180114 47 H 3.433956 4.388663 6.570146 3.939314 5.960976 48 H 4.592918 3.472678 4.882121 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430864 0.000000 9 N 9.147744 11.234548 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918261 0.000000 11 C 2.200682 1.319373 5.664839 11.310466 2.087643 12 C 2.439518 3.602997 3.364772 10.018045 3.476899 13 C 3.301698 4.418567 2.967519 10.000756 4.296873 14 C 4.615062 5.900378 2.476534 10.045633 5.733449 15 C 5.743268 6.937717 3.180570 10.374647 6.788143 16 C 4.727995 6.441572 1.300600 8.885655 5.997664 17 C 6.066197 8.066672 2.302805 7.749472 7.378407 18 C 5.261697 7.380604 1.381654 6.857168 6.564639 19 C 8.223119 10.367822 6.488265 1.157375 9.079005 20 C 5.635085 7.868855 2.467387 5.383664 6.855789 21 C 6.538551 8.783920 3.729574 4.825820 7.713934 22 C 7.252840 9.497929 4.874485 3.505066 8.320349 23 C 7.172224 9.381736 5.086604 2.591389 8.148439 24 C 6.356317 8.528109 4.254212 3.505784 7.336698 25 C 5.535274 7.732933 2.876031 4.827176 6.649464 26 C 4.024816 4.375998 4.427237 11.338632 4.659350 27 C 4.397778 4.489367 5.188987 11.516499 4.785093 28 C 5.478899 5.063073 6.534932 12.831997 5.629653 29 C 6.168884 5.515431 7.205523 13.915001 6.300063 30 C 5.909803 5.419554 6.682267 13.777840 6.204786 31 C 4.904909 4.867870 5.356779 12.554331 5.432190 32 H 2.098250 2.150949 6.358904 9.621219 1.081043 33 H 3.229598 2.145821 6.159267 12.256638 3.146701 34 H 3.247290 5.034980 1.921900 8.151839 4.388983 35 H 5.092099 6.132453 3.316680 10.937181 6.148051 36 H 6.940874 8.961218 3.345228 7.701380 8.237577 37 H 6.909048 9.105231 4.065547 5.629589 8.107745 38 H 8.080418 10.303815 5.830704 3.487061 9.115059 39 H 6.612127 8.674751 4.894371 3.488426 7.473412 40 H 5.129788 7.225020 2.532079 5.640190 6.222698 41 H 4.192860 4.561595 4.940470 10.718503 4.593380 42 H 7.114361 6.239481 8.278165 14.917358 7.123262 43 H 6.703142 6.085406 7.437890 14.684243 6.970069 44 H 3.265675 3.955735 4.074303 10.945466 4.121023 45 H 2.526180 4.182536 2.756104 9.189931 3.750478 46 H 5.640561 6.967671 3.005578 9.657200 6.670423 47 H 6.641359 7.925728 3.474141 10.553546 7.747653 48 H 6.090948 6.952284 4.187141 11.338860 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976794 2.526440 1.506924 2.481680 17 C 7.238822 4.809028 4.825400 3.916775 4.665148 18 C 6.685571 4.390991 4.275305 3.672913 4.351014 19 C 10.356993 8.948236 8.923164 8.919987 9.277814 20 C 7.390454 5.362305 5.285301 4.937235 5.489330 21 C 8.367586 6.395668 6.522425 6.143098 6.775310 22 C 9.239824 7.469644 7.586625 7.340317 7.892791 23 C 9.240817 7.658383 7.620763 7.538756 7.942781 24 C 8.365743 6.821833 6.596689 6.599957 6.885963 25 C 7.398123 5.630729 5.345485 5.240336 5.575146 26 C 3.312823 2.515548 1.525465 2.537308 2.998126 27 C 3.737125 3.583752 2.536301 3.621043 3.662778 28 C 4.395161 4.718871 3.806042 4.763717 4.652212 29 C 4.696286 5.076329 4.348339 5.118546 5.092275 30 C 4.360248 4.386168 3.844252 4.417104 4.634694 31 C 3.670223 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222013 6.637349 7.638460 33 H 1.080377 2.860912 3.596845 4.875085 5.921848 34 H 4.398283 2.663168 1.930602 2.483083 3.078375 35 H 4.910994 2.738476 2.163866 1.091745 2.153379 36 H 8.161823 5.770164 5.884924 4.952566 5.661683 37 H 8.608454 6.547844 6.811032 6.305419 7.047640 38 H 10.071906 8.327701 8.545701 8.269217 8.869937 39 H 8.615391 7.278338 6.938638 7.076338 7.229039 40 H 6.857474 5.149404 4.634128 4.619148 4.804618 41 H 4.031761 3.830087 2.733258 3.865107 3.816629 42 H 5.526347 6.123267 5.431144 6.168451 6.055147 43 H 5.001495 5.062517 4.689727 5.088633 5.345507 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183101 46 H 6.078124 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877449 7.243604 6.562391 10.531968 7.378782 28 C 6.126999 8.530918 7.911049 11.867729 8.756124 29 C 6.576007 8.989272 8.554289 12.911494 9.549887 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861284 6.611913 11.480057 7.764792 32 H 6.783700 7.981244 7.079296 8.876217 7.159748 33 H 5.740073 7.647950 7.230399 11.273080 8.084905 34 H 2.442190 4.191644 3.177043 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291425 9.776882 6.921494 42 H 7.639190 10.054556 9.629838 13.929526 10.619716 43 H 6.510718 8.774867 8.659406 13.612240 9.864806 44 H 3.388141 5.161111 5.010926 9.859665 6.123436 45 H 2.569081 3.955582 3.546954 8.106595 4.479214 46 H 2.769365 4.791853 4.198420 8.597322 5.102287 47 H 2.685190 4.464857 4.392067 9.447379 5.587827 48 H 3.436919 5.698825 5.407266 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071567 9.026777 7.926121 6.719311 27 C 8.703325 9.610433 9.367393 8.153327 7.070779 28 C 10.083432 10.991885 10.726397 9.491409 8.431879 29 C 10.839677 11.847085 11.707863 10.528277 9.388224 30 C 10.316897 11.423181 11.445985 10.361334 9.133639 31 C 8.963300 10.092327 10.174551 9.141115 7.882806 32 H 7.927683 8.366052 8.089280 7.331433 6.835827 33 H 9.088185 10.046042 10.105973 9.215041 8.166670 34 H 5.106412 5.996908 5.840255 4.727595 3.540161 35 H 6.797108 8.065536 8.393976 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057818 8.683164 7.416196 6.434543 42 H 11.916413 12.913093 12.745510 11.545508 10.426892 43 H 11.040934 12.199301 12.305703 11.267751 10.007571 44 H 7.077500 8.229753 8.540674 7.772422 6.543830 45 H 5.410127 6.503496 6.798485 6.086560 4.905003 46 H 6.455408 7.445007 7.325278 6.172159 4.940571 47 H 6.782292 7.941024 8.096721 7.135067 5.821122 48 H 7.837365 8.942391 8.944928 7.837945 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615832 6.433764 7.194016 7.204624 33 H 3.163572 3.684473 4.089121 4.080293 3.605666 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308988 8.319234 9.601309 10.029616 9.215259 37 H 8.331967 9.143324 10.509161 11.151465 10.504538 38 H 10.046892 10.631492 12.014682 12.839840 12.369455 39 H 8.150184 8.193474 9.479082 10.608550 10.582966 40 H 5.905600 6.140452 7.479532 8.485597 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987087 4.919330 4.974348 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649156 4.728182 5.434026 5.217846 47 H 4.008034 4.724402 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019563 4.977577 0.000000 35 H 2.827616 7.126664 4.781729 3.484905 0.000000 36 H 7.860474 8.791814 8.575381 5.232226 5.211303 37 H 9.129078 8.388812 9.262203 5.634244 6.806500 38 H 11.023198 9.118683 10.880960 7.019134 8.931715 39 H 9.438502 7.378102 9.491121 5.013364 8.081846 40 H 7.131149 6.475454 7.588334 2.757630 5.632769 41 H 3.363394 5.280718 4.246654 3.182434 4.521078 42 H 3.383813 7.972755 4.844653 6.933305 6.052139 43 H 2.132467 7.990582 4.104384 6.554245 4.562396 44 H 2.799279 5.158583 2.679481 3.644374 2.562173 45 H 4.098631 4.601349 3.784793 2.558899 3.028503 46 H 4.242481 7.413631 6.256979 2.654896 3.060090 47 H 4.429261 8.595241 6.840410 3.883508 2.514430 48 H 3.070034 7.888277 5.749642 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816232 10.101232 7.353703 5.458253 42 H 11.090894 12.233728 13.911031 11.584796 9.504021 43 H 9.722474 11.144736 13.113691 11.542239 9.239796 44 H 6.056779 7.088070 9.033724 8.287211 6.107834 45 H 4.864059 5.513224 7.319434 6.656446 4.598500 46 H 5.799448 6.885691 8.469038 6.399374 4.061725 47 H 5.351857 6.962869 8.869225 7.554719 5.163848 48 H 6.691999 8.110932 9.929672 8.105602 5.719785 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512977 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490841 6.387823 6.051262 4.763354 4.411027 47 H 4.893582 6.870729 5.983909 4.909987 4.828807 48 H 3.557777 5.132190 4.545766 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598273570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3138 1522. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000079 0.000000629 0.000000194 2 9 0.000000338 0.000001079 0.000000629 3 9 -0.000000285 0.000000425 -0.000000067 4 8 -0.000000144 -0.000000027 -0.000000098 5 7 0.000000702 -0.000000232 0.000000552 6 7 0.000000566 -0.000000557 0.000000010 7 7 0.000001125 -0.000000344 0.000000577 8 7 -0.000000251 0.000000079 -0.000000109 9 7 -0.000000527 -0.000001983 -0.000001111 10 6 0.000000860 -0.000000758 0.000000311 11 6 0.000000676 -0.000000195 0.000000590 12 6 0.000000548 0.000000257 0.000000378 13 6 0.000000039 0.000000356 0.000000136 14 6 -0.000000143 0.000000650 0.000000120 15 6 -0.000000558 0.000000787 -0.000000090 16 6 -0.000000048 0.000000380 0.000000086 17 6 -0.000000075 0.000000166 0.000000019 18 6 -0.000000137 -0.000000085 -0.000000173 19 6 -0.000000269 -0.000001810 -0.000000775 20 6 -0.000000239 -0.000000518 -0.000000365 21 6 -0.000000126 -0.000000718 -0.000000356 22 6 -0.000000280 -0.000001066 -0.000000483 23 6 -0.000000422 -0.000001257 -0.000000774 24 6 -0.000000455 -0.000001083 -0.000000834 25 6 -0.000000441 -0.000000693 -0.000000542 26 6 0.000000036 0.000000548 0.000000206 27 6 -0.000000189 0.000000394 0.000000088 28 6 -0.000000155 0.000000591 0.000000148 29 6 0.000000010 0.000000957 0.000000337 30 6 0.000000151 0.000001123 0.000000545 31 6 0.000000248 0.000000856 0.000000464 32 1 0.000000933 -0.000001065 0.000000222 33 1 0.000000836 0.000000264 0.000000640 34 1 -0.000000147 -0.000000131 -0.000000150 35 1 -0.000000008 0.000000883 0.000000323 36 1 -0.000000073 0.000000180 0.000000029 37 1 0.000000018 -0.000000552 -0.000000174 38 1 -0.000000092 -0.000001242 -0.000000504 39 1 -0.000000590 -0.000001273 -0.000000881 40 1 -0.000000490 -0.000000576 -0.000000543 41 1 -0.000000255 0.000000109 -0.000000139 42 1 -0.000000008 0.000001102 0.000000391 43 1 0.000000291 0.000001393 0.000000702 44 1 0.000000613 0.000000419 0.000000577 45 1 0.000000464 0.000000036 0.000000303 46 1 -0.000000701 0.000000536 -0.000000277 47 1 -0.000000695 0.000000990 -0.000000106 48 1 -0.000000574 0.000000978 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000595 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 0.000000060 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= 1.55D-11 DEPred=-2.24D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00248 0.00304 0.00423 0.00800 Eigenvalues --- 0.00915 0.01035 0.01439 0.01529 0.01652 Eigenvalues --- 0.01820 0.01906 0.02048 0.02123 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02225 0.02231 Eigenvalues --- 0.02238 0.02243 0.02262 0.02264 0.02270 Eigenvalues --- 0.02286 0.02297 0.02301 0.02340 0.02462 Eigenvalues --- 0.02515 0.02566 0.03006 0.03250 0.04390 Eigenvalues --- 0.04726 0.04983 0.05203 0.05432 0.05538 Eigenvalues --- 0.05609 0.05986 0.06733 0.06915 0.07200 Eigenvalues --- 0.07521 0.08512 0.08545 0.09547 0.12761 Eigenvalues --- 0.15328 0.15776 0.15841 0.15992 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16023 0.16115 0.16243 0.17314 0.17591 Eigenvalues --- 0.18857 0.19471 0.21161 0.22035 0.22286 Eigenvalues --- 0.22670 0.23049 0.23353 0.23428 0.23756 Eigenvalues --- 0.24169 0.24557 0.24831 0.24980 0.25003 Eigenvalues --- 0.25204 0.25520 0.25732 0.25887 0.26683 Eigenvalues --- 0.27808 0.29279 0.29584 0.30283 0.30712 Eigenvalues --- 0.32450 0.33214 0.34050 0.34561 0.34658 Eigenvalues --- 0.34715 0.34863 0.34968 0.35077 0.35498 Eigenvalues --- 0.35533 0.35571 0.35598 0.35608 0.35741 Eigenvalues --- 0.35813 0.35961 0.36046 0.36295 0.36394 Eigenvalues --- 0.38898 0.40577 0.40945 0.42444 0.42793 Eigenvalues --- 0.43337 0.43672 0.46076 0.46168 0.46842 Eigenvalues --- 0.47027 0.47244 0.47360 0.47619 0.47953 Eigenvalues --- 0.48388 0.48726 0.49745 0.51750 0.52169 Eigenvalues --- 0.52729 0.53265 0.54067 0.55982 0.60065 Eigenvalues --- 0.64749 0.67061 1.31227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.73314891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22099 0.77901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 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0.00000 -0.00028 D98 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 -0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.465945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977895 7.926412 6.673206 2 9 0 -1.990507 10.818689 2.821762 3 9 0 2.366486 9.377838 -0.055841 4 8 0 1.084614 8.418785 4.468690 5 7 0 1.126025 11.196764 5.089689 6 7 0 2.141845 10.917905 5.937942 7 7 0 2.704300 12.620364 4.567929 8 7 0 -0.492101 7.381582 6.489920 9 7 0 3.768882 4.254795 11.990748 10 6 0 3.060112 11.794830 5.586317 11 6 0 1.482637 12.211041 4.283783 12 6 0 -0.101951 10.427922 5.115417 13 6 0 -0.055172 9.191391 4.179110 14 6 0 -1.350972 8.338844 4.373505 15 6 0 -1.368170 7.117342 3.443817 16 6 0 -1.477979 7.879388 5.803047 17 6 0 -2.193719 7.228963 8.033978 18 6 0 -0.874373 7.013038 7.765463 19 6 0 2.985235 4.722756 11.279111 20 6 0 0.121156 6.430271 8.682389 21 6 0 -0.114479 6.371681 10.060245 22 6 0 0.818121 5.810353 10.914302 23 6 0 2.013889 5.302247 10.397594 24 6 0 2.264557 5.362505 9.024183 25 6 0 1.322730 5.923008 8.178263 26 6 0 0.069149 9.649634 2.729421 27 6 0 1.178328 9.295790 1.965425 28 6 0 1.282403 9.735489 0.657632 29 6 0 0.319153 10.525750 0.057531 30 6 0 -0.792654 10.886034 0.808268 31 6 0 -0.894027 10.445760 2.114495 32 1 0 4.017907 11.846034 6.084975 33 1 0 0.829231 12.615811 3.524549 34 1 0 0.914568 7.975122 5.322578 35 1 0 -2.207739 8.974006 4.140210 36 1 0 -2.743973 7.003242 8.934605 37 1 0 -1.027636 6.782436 10.475255 38 1 0 0.628729 5.771017 11.980542 39 1 0 3.191972 4.968478 8.625195 40 1 0 1.511662 5.964434 7.112855 41 1 0 1.953727 8.678750 2.398037 42 1 0 0.439319 10.848510 -0.969361 43 1 0 -1.581461 11.502779 0.394738 44 1 0 -0.929544 11.081286 4.840443 45 1 0 -0.240737 10.104602 6.146317 46 1 0 -0.485614 6.499244 3.616772 47 1 0 -2.258771 6.512954 3.627394 48 1 0 -1.376624 7.427135 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916688 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481322 3.872881 5.596759 2.846844 0.000000 6 N 5.975063 5.176558 6.192553 3.085780 1.352474 7 N 7.665032 5.323189 5.657503 4.504053 2.188566 8 N 2.551392 5.245408 7.416438 2.765356 4.374311 9 N 9.342164 12.661973 13.165584 9.006968 10.139046 10 C 7.252828 5.839895 6.177128 4.068091 2.084470 11 C 6.630515 4.017322 5.257429 3.817566 1.343656 12 C 4.117683 2.996698 5.825613 2.421326 1.449036 13 C 4.045120 2.869846 4.882008 1.407085 2.499180 14 C 2.847034 2.994419 5.875212 2.438756 3.849175 15 C 3.697940 3.804501 5.595097 2.959775 5.056836 16 C 1.734686 4.217847 7.166020 2.939106 4.277231 17 C 1.718449 6.332031 9.531963 4.987427 5.952561 18 C 2.540095 6.337895 8.790236 4.084418 5.353964 19 C 8.187594 11.551847 12.269221 7.978398 9.147590 20 C 3.984893 7.619992 9.491382 4.757910 6.052827 21 C 4.699827 8.700058 10.841005 6.074039 7.037522 22 C 6.072424 9.922753 11.639091 6.958510 7.939418 23 C 6.758344 10.191150 11.225376 6.762268 7.981697 24 C 6.291582 9.292230 9.928753 5.611206 7.128470 25 C 4.977369 7.977302 8.990315 4.477336 6.114777 26 C 5.273274 2.370106 3.620679 2.360342 3.013547 27 C 6.427486 3.618570 2.346055 2.654101 3.657521 28 C 7.590127 4.070470 1.346178 4.036953 4.669358 29 C 7.835448 3.614045 2.349921 4.948086 5.140420 30 C 6.923304 2.343832 3.605760 4.796888 4.701962 31 C 5.609943 1.357046 4.059773 3.683188 3.673744 32 H 8.040566 6.914119 6.821203 4.791933 3.126520 33 H 6.811659 3.416793 5.066243 4.309483 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236964 35 H 2.847220 2.277795 6.220407 3.354960 4.117784 36 H 2.453749 7.245149 10.610543 6.050309 6.880835 37 H 4.423547 8.705999 11.364866 6.574045 7.288956 38 H 6.769142 10.780660 12.684774 7.977871 8.784640 39 H 7.115258 9.734624 9.771606 5.798458 7.453824 40 H 4.919225 7.364948 7.985754 3.632881 5.623095 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867065 4.503062 2.590631 5.991024 6.107776 43 H 7.359319 2.554553 4.506071 5.763337 5.428322 44 H 4.184255 2.295577 6.143220 3.359158 2.073843 45 H 3.537535 3.824171 6.767020 2.722676 2.043850 46 H 4.194051 4.642666 5.468900 2.622217 5.180112 47 H 3.433944 4.388663 6.570144 3.939315 5.960976 48 H 4.592911 3.472676 4.882121 3.366126 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443864 6.430853 0.000000 9 N 9.147718 11.234515 7.628361 0.000000 10 C 1.317518 1.358390 5.736853 9.918227 0.000000 11 C 2.200681 1.319373 5.664830 11.310441 2.087643 12 C 2.439518 3.602997 3.364768 10.018034 3.476899 13 C 3.301700 4.418566 2.967517 10.000752 4.296873 14 C 4.615061 5.900377 2.476534 10.045634 5.733447 15 C 5.743269 6.937715 3.180575 10.374656 6.788143 16 C 4.727992 6.441571 1.300600 8.885655 5.997661 17 C 6.066199 8.066678 2.302805 7.749472 7.378410 18 C 5.261690 7.380598 1.381654 6.857168 6.564631 19 C 8.223094 10.367792 6.488265 1.157375 9.078973 20 C 5.635071 7.868842 2.467387 5.383664 6.855773 21 C 6.538542 8.783911 3.729574 4.825820 7.713924 22 C 7.252827 9.497915 4.874485 3.505066 8.320332 23 C 7.172202 9.381711 5.086604 2.591389 8.148411 24 C 6.356289 8.528077 4.254213 3.505784 7.336664 25 C 5.535249 7.732906 2.876031 4.827176 6.649435 26 C 4.024821 4.375999 4.427236 11.338628 4.659354 27 C 4.397785 4.489366 5.188986 11.516497 4.785099 28 C 5.478907 5.063074 6.534931 12.831995 5.629660 29 C 6.168892 5.515435 7.205522 13.914998 6.300071 30 C 5.909809 5.419560 6.682266 13.777837 6.204793 31 C 4.904914 4.867874 5.356778 12.554327 5.432196 32 H 2.098250 2.150949 6.358891 9.621178 1.081043 33 H 3.229598 2.145821 6.159261 12.256617 3.146701 34 H 3.247284 5.034969 1.921898 8.151836 4.388974 35 H 5.092098 6.132454 3.316680 10.937180 6.148051 36 H 6.940878 8.961227 3.345228 7.701380 8.237581 37 H 6.909046 9.105232 4.065547 5.629589 8.107743 38 H 8.080407 10.303804 5.830704 3.487061 9.115046 39 H 6.612093 8.674710 4.894371 3.488426 7.473370 40 H 5.129759 7.224988 2.532079 5.640190 6.222663 41 H 4.192867 4.561592 4.940469 10.718501 4.593384 42 H 7.114369 6.239486 8.278165 14.917355 7.123271 43 H 6.703147 6.085414 7.437890 14.684239 6.970077 44 H 3.265674 3.955736 4.074302 10.945458 4.121023 45 H 2.526179 4.182537 2.756099 9.189921 3.750477 46 H 5.640562 6.967666 3.005585 9.657213 6.670421 47 H 6.641359 7.925727 3.474146 10.553558 7.747652 48 H 6.090951 6.952283 4.187145 11.338870 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976796 2.526441 1.506924 2.481680 17 C 7.238829 4.809036 4.825403 3.916775 4.665144 18 C 6.685568 4.390992 4.275306 3.672913 4.351016 19 C 10.356970 8.948227 8.923160 8.919988 9.277823 20 C 7.390444 5.362302 5.285300 4.937236 5.489334 21 C 8.367582 6.395668 6.522425 6.143099 6.775313 22 C 9.239815 7.469641 7.586624 7.340317 7.892796 23 C 9.240798 7.658375 7.620760 7.538757 7.942789 24 C 8.365718 6.821822 6.596684 6.599958 6.885974 25 C 7.398102 5.630719 5.345481 5.240337 5.575155 26 C 3.312822 2.515548 1.525465 2.537307 2.998125 27 C 3.737121 3.583753 2.536301 3.621043 3.662776 28 C 4.395159 4.718871 3.806042 4.763716 4.652210 29 C 4.696286 5.076328 4.348339 5.118546 5.092273 30 C 4.360251 4.386168 3.844252 4.417104 4.634693 31 C 3.670225 3.103745 2.557295 3.122662 3.615284 32 H 3.131313 4.463666 5.222013 6.637348 7.638460 33 H 1.080377 2.860912 3.596841 4.875085 5.921845 34 H 4.398273 2.663166 1.930602 2.483084 3.078379 35 H 4.910996 2.738475 2.163866 1.091745 2.153379 36 H 8.161834 5.770174 5.884927 4.952566 5.661678 37 H 8.608458 6.547849 6.811034 6.305419 7.047641 38 H 10.071900 8.327700 8.545701 8.269218 8.869941 39 H 8.615359 7.278324 6.938631 7.076339 7.229051 40 H 6.857448 5.149391 4.634121 4.619149 4.804630 41 H 4.031755 3.830088 2.733258 3.865107 3.816628 42 H 5.526348 6.123267 5.431144 6.168451 6.055145 43 H 5.001499 5.062516 4.689727 5.088633 5.345506 44 H 2.721182 1.089682 2.184855 2.813649 4.225613 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078120 4.222280 2.783731 2.169243 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883801 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762256 10.289553 6.767927 27 C 4.877448 7.243605 6.562391 10.531966 7.378781 28 C 6.126999 8.530919 7.911048 11.867727 8.756123 29 C 6.576007 8.989274 8.554290 12.911491 9.549886 30 C 5.870043 8.218761 7.962998 12.723875 9.093440 31 C 4.531300 6.861287 6.611914 11.480054 7.764791 32 H 6.783696 7.981244 7.079286 8.876179 7.159729 33 H 5.740076 7.647960 7.230399 11.273061 8.084898 34 H 2.442191 4.191645 3.177043 7.095480 3.782115 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673274 3.401474 40 H 3.784257 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291424 9.776880 6.921493 42 H 7.639190 10.054558 9.629839 13.929524 10.619715 43 H 6.510720 8.774870 8.659407 13.612237 9.864806 44 H 3.388147 5.161123 5.010931 9.859658 6.123435 45 H 2.569081 3.955591 3.546955 8.106586 4.479211 46 H 2.769365 4.791850 4.198424 8.597334 5.102295 47 H 2.685189 4.464850 4.392068 9.447391 5.587832 48 H 3.436919 5.698822 5.407268 10.257784 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071567 9.026775 7.926116 6.719307 27 C 8.703325 9.610433 9.367391 8.153323 7.070776 28 C 10.083433 10.991885 10.726395 9.491406 8.431876 29 C 10.839678 11.847085 11.707861 10.528273 9.388221 30 C 10.316898 11.423180 11.445983 10.361330 9.133636 31 C 8.963301 10.092326 10.174548 9.141111 7.882803 32 H 7.927669 8.366031 8.089247 7.331393 6.835794 33 H 9.088183 10.046035 10.105957 9.215019 8.166652 34 H 5.106412 5.996908 5.840252 4.727591 3.540156 35 H 6.797106 8.065535 8.393975 7.543047 6.170792 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057819 8.683162 7.416192 6.434539 42 H 11.916414 12.913093 12.745508 11.545504 10.426889 43 H 11.040934 12.199300 12.305700 11.267747 10.007568 44 H 7.077503 8.229753 8.540668 7.772414 6.543823 45 H 5.410127 6.503494 6.798478 6.086550 4.904994 46 H 6.455414 7.445015 7.325290 6.172173 4.940583 47 H 6.782295 7.941029 8.096730 7.135080 5.821134 48 H 7.837368 8.942396 8.944937 7.837955 6.554837 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628197 5.615839 6.433774 7.194026 7.204633 33 H 3.163567 3.684464 4.089112 4.080288 3.605665 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762430 4.037162 4.988917 5.045925 4.093916 36 H 7.308991 8.319235 9.601310 10.029618 9.215262 37 H 8.331969 9.143327 10.509164 11.151467 10.504540 38 H 10.046892 10.631493 12.014683 12.839841 12.369455 39 H 8.150178 8.193468 9.479077 10.608545 10.582960 40 H 5.905594 6.140446 7.479527 8.485593 8.323451 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974346 4.039220 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319655 3.649153 4.728178 5.434022 5.217843 47 H 4.008033 4.724401 5.634193 5.957529 5.405626 48 H 2.672063 3.194739 3.927612 4.237054 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469357 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019555 4.977568 0.000000 35 H 2.827617 7.126663 4.781732 3.484905 0.000000 36 H 7.860478 8.791817 8.575395 5.232227 5.211303 37 H 9.129080 8.388807 9.262209 5.634246 6.806498 38 H 11.023198 9.118666 10.880956 7.019135 8.931713 39 H 9.438496 7.378053 9.491092 5.013358 8.081846 40 H 7.131145 6.475417 7.588311 2.757622 5.632769 41 H 3.363394 5.280724 4.246642 3.182434 4.521078 42 H 3.383813 7.972767 4.844648 6.933305 6.052140 43 H 2.132467 7.990591 4.104386 6.554245 4.562397 44 H 2.799276 5.158583 2.679483 3.644374 2.562174 45 H 4.098629 4.601348 3.784794 2.558898 3.028499 46 H 4.242478 7.413629 6.256973 2.654901 3.060090 47 H 4.429261 8.595239 6.840408 3.883512 2.514431 48 H 3.070032 7.888280 5.749638 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816234 10.101234 7.353697 5.458246 42 H 11.090896 12.233730 13.911032 11.584791 9.504017 43 H 9.722478 11.144737 13.113690 11.542234 9.239792 44 H 6.056794 7.088077 9.033725 8.287199 6.107824 45 H 4.864069 5.513229 7.319434 6.656433 4.598488 46 H 5.799444 6.885694 8.469045 6.399390 4.061740 47 H 5.351849 6.962867 8.869228 7.554735 5.163863 48 H 6.691995 8.110932 9.929676 8.105615 5.719796 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973424 4.512975 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490837 6.387819 6.051259 4.763355 4.411028 47 H 4.893581 6.870728 5.983908 4.909988 4.828806 48 H 3.557777 5.132188 4.545764 4.418209 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600229547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000009 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3023 2997. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000660 0.000000230 2 9 0.000000346 0.000001049 0.000000611 3 9 -0.000000313 0.000000452 -0.000000029 4 8 -0.000000133 -0.000000005 -0.000000106 5 7 0.000000733 0.000000034 0.000000229 6 7 0.000000804 -0.000000667 0.000000387 7 7 0.000000712 -0.000000456 0.000000419 8 7 -0.000000161 -0.000000039 -0.000000106 9 7 -0.000000465 -0.000002058 -0.000001054 10 6 0.000000833 -0.000000799 0.000000372 11 6 0.000000925 0.000000037 0.000000471 12 6 0.000000375 0.000000094 0.000000386 13 6 0.000000117 0.000000287 0.000000173 14 6 -0.000000180 0.000000571 0.000000133 15 6 -0.000000522 0.000000809 -0.000000082 16 6 -0.000000220 0.000000471 0.000000000 17 6 -0.000000098 0.000000243 0.000000007 18 6 -0.000000189 -0.000000104 -0.000000117 19 6 -0.000000493 -0.000001649 -0.000000978 20 6 -0.000000233 -0.000000503 -0.000000319 21 6 -0.000000119 -0.000000675 -0.000000359 22 6 -0.000000131 -0.000001094 -0.000000533 23 6 -0.000000357 -0.000001311 -0.000000705 24 6 -0.000000476 -0.000001144 -0.000000692 25 6 -0.000000406 -0.000000736 -0.000000541 26 6 0.000000014 0.000000561 0.000000246 27 6 -0.000000082 0.000000396 0.000000008 28 6 -0.000000123 0.000000586 0.000000124 29 6 -0.000000016 0.000000953 0.000000362 30 6 0.000000187 0.000001099 0.000000487 31 6 0.000000129 0.000000939 0.000000466 32 1 0.000000921 -0.000001062 0.000000235 33 1 0.000000910 0.000000164 0.000000743 34 1 -0.000000170 -0.000000126 -0.000000160 35 1 -0.000000012 0.000000889 0.000000313 36 1 -0.000000052 0.000000196 0.000000019 37 1 0.000000034 -0.000000521 -0.000000177 38 1 -0.000000090 -0.000001212 -0.000000513 39 1 -0.000000632 -0.000001300 -0.000000892 40 1 -0.000000512 -0.000000598 -0.000000568 41 1 -0.000000244 0.000000119 -0.000000120 42 1 -0.000000010 0.000001096 0.000000402 43 1 0.000000291 0.000001372 0.000000705 44 1 0.000000596 0.000000438 0.000000558 45 1 0.000000470 0.000000044 0.000000375 46 1 -0.000000700 0.000000531 -0.000000278 47 1 -0.000000697 0.000000990 -0.000000106 48 1 -0.000000575 0.000000981 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000594 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 0.000000039 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 68 DE= -1.00D-11 DEPred=-6.47D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00283 0.00323 0.00414 0.00774 Eigenvalues --- 0.00905 0.01023 0.01418 0.01542 0.01644 Eigenvalues --- 0.01819 0.01907 0.02060 0.02121 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02239 0.02240 0.02262 0.02263 0.02270 Eigenvalues --- 0.02287 0.02297 0.02303 0.02337 0.02472 Eigenvalues --- 0.02514 0.02558 0.03003 0.03249 0.04389 Eigenvalues --- 0.04716 0.04952 0.05188 0.05421 0.05534 Eigenvalues --- 0.05609 0.05997 0.06723 0.06800 0.07092 Eigenvalues --- 0.07354 0.08448 0.08549 0.09540 0.12756 Eigenvalues --- 0.15152 0.15713 0.15815 0.15991 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16022 0.16100 0.16232 0.17284 0.17413 Eigenvalues --- 0.18862 0.19427 0.21168 0.22034 0.22199 Eigenvalues --- 0.22771 0.23067 0.23277 0.23422 0.23724 Eigenvalues --- 0.24160 0.24559 0.24828 0.24972 0.25003 Eigenvalues --- 0.25128 0.25396 0.25723 0.25873 0.26574 Eigenvalues --- 0.27690 0.29218 0.29569 0.30244 0.30647 Eigenvalues --- 0.32419 0.33214 0.34085 0.34547 0.34649 Eigenvalues --- 0.34711 0.34848 0.34959 0.35083 0.35496 Eigenvalues --- 0.35533 0.35570 0.35599 0.35606 0.35744 Eigenvalues --- 0.35814 0.35950 0.36040 0.36312 0.36383 Eigenvalues --- 0.38825 0.40540 0.40834 0.42474 0.42774 Eigenvalues --- 0.43243 0.43616 0.46010 0.46118 0.46845 Eigenvalues --- 0.47009 0.47255 0.47357 0.47615 0.47856 Eigenvalues --- 0.48351 0.48707 0.49725 0.51735 0.52158 Eigenvalues --- 0.52719 0.53240 0.54079 0.55911 0.60021 Eigenvalues --- 0.64506 0.67070 1.31189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.54830982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45094996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 -0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 A76 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 -0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 -0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 -0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 0.00001 0.00001 1.26883 D6 -0.83884 0.00000 0.00000 0.00001 0.00001 -0.83884 D7 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D8 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11798 D10 -0.00161 -0.00000 0.00000 0.00000 0.00000 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0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.003505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977881 7.926451 6.673220 2 9 0 -1.990509 10.818676 2.821755 3 9 0 2.366501 9.377845 -0.055833 4 8 0 1.084621 8.418793 4.468696 5 7 0 1.126014 11.196781 5.089680 6 7 0 2.141843 10.917929 5.937924 7 7 0 2.704264 12.620405 4.567917 8 7 0 -0.492099 7.381575 6.489921 9 7 0 3.768864 4.254740 11.990737 10 6 0 3.060096 11.794870 5.586297 11 6 0 1.482604 12.211067 4.283778 12 6 0 -0.101954 10.427925 5.115416 13 6 0 -0.055167 9.191392 4.179112 14 6 0 -1.350964 8.338839 4.373506 15 6 0 -1.368150 7.117331 3.443826 16 6 0 -1.477973 7.879393 5.803051 17 6 0 -2.193708 7.229000 8.033993 18 6 0 -0.874368 7.013048 7.765470 19 6 0 2.985221 4.722713 11.279103 20 6 0 0.121157 6.430269 8.682392 21 6 0 -0.114469 6.371693 10.060251 22 6 0 0.818126 5.810352 10.914304 23 6 0 2.013880 5.302218 10.397590 24 6 0 2.264538 5.362461 9.024176 25 6 0 1.322716 5.922977 8.178260 26 6 0 0.069155 9.649633 2.729422 27 6 0 1.178338 9.295794 1.965430 28 6 0 1.282414 9.735489 0.657636 29 6 0 0.319160 10.525743 0.057530 30 6 0 -0.792651 10.886021 0.808264 31 6 0 -0.894024 10.445750 2.114491 32 1 0 4.017895 11.846083 6.084948 33 1 0 0.829187 12.615833 3.524553 34 1 0 0.914572 7.975123 5.322581 35 1 0 -2.207733 8.973995 4.140203 36 1 0 -2.743960 7.003296 8.934625 37 1 0 -1.027614 6.782470 10.475265 38 1 0 0.628743 5.771028 11.980546 39 1 0 3.191942 4.968412 8.625184 40 1 0 1.511640 5.964392 7.112850 41 1 0 1.953740 8.678759 2.398045 42 1 0 0.439327 10.848501 -0.969362 43 1 0 -1.581461 11.502760 0.394730 44 1 0 -0.929555 11.081280 4.840444 45 1 0 -0.240733 10.104606 6.146317 46 1 0 -0.485593 6.499239 3.616789 47 1 0 -2.258750 6.512941 3.627401 48 1 0 -1.376599 7.427118 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481296 3.872875 5.596753 2.846850 0.000000 6 N 5.975047 5.176553 6.192532 3.085779 1.352474 7 N 7.665004 5.323177 5.657504 4.504069 2.188566 8 N 2.551392 5.245411 7.416440 2.765360 4.374329 9 N 9.342164 12.661985 13.165586 9.006974 10.139091 10 C 7.252809 5.839885 6.177112 4.068098 2.084469 11 C 6.630483 4.017311 5.257438 3.817582 1.343656 12 C 4.117655 2.996699 5.825612 2.421326 1.449036 13 C 4.045109 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849176 15 C 3.697958 3.804504 5.595101 2.959772 5.056837 16 C 1.734686 4.217843 7.166021 2.939106 4.277231 17 C 1.718449 6.332021 9.531964 4.987423 5.952547 18 C 2.540095 6.337893 8.790238 4.084418 5.353970 19 C 8.187594 11.551857 12.269224 7.978404 9.147632 20 C 3.984893 7.619995 9.491384 4.757912 6.052847 21 C 4.699828 8.700057 10.841001 6.074036 7.037530 22 C 6.072425 9.922756 11.639088 6.958508 7.939436 23 C 6.758344 10.191158 11.225379 6.762273 7.981734 24 C 6.291582 9.292241 9.928760 5.611218 7.128519 25 C 4.977368 7.977310 8.990322 4.477348 6.114820 26 C 5.273266 2.370106 3.620679 2.360342 3.013542 27 C 6.427483 3.618570 2.346055 2.654101 3.657517 28 C 7.590124 4.070470 1.346178 4.036953 4.669352 29 C 7.835442 3.614045 2.349921 4.948086 5.140412 30 C 6.923294 2.343832 3.605760 4.796888 4.701954 31 C 5.609932 1.357046 4.059773 3.683189 3.673738 32 H 8.040551 6.914109 6.821180 4.791939 3.126520 33 H 6.811621 3.416780 5.066268 4.309501 2.133410 34 H 4.120411 4.772779 5.744830 0.977179 3.236978 35 H 2.847218 2.277792 6.220405 3.354960 4.117785 36 H 2.453749 7.245135 10.610543 6.050304 6.880814 37 H 4.423548 8.705994 11.364859 6.574036 7.288948 38 H 6.769142 10.780662 12.684768 7.977867 8.784651 39 H 7.115257 9.734638 9.771617 5.798475 7.453887 40 H 4.919223 7.364959 7.985767 3.632902 5.623150 41 H 6.569930 4.507313 2.584688 2.260651 3.777626 42 H 8.867060 4.503062 2.590630 5.991024 6.107768 43 H 7.359308 2.554553 4.506071 5.763337 5.428314 44 H 4.184215 2.295580 6.143225 3.359158 2.073843 45 H 3.537508 3.824177 6.767018 2.722672 2.043850 46 H 4.194068 4.642670 5.468910 2.622214 5.180115 47 H 3.433974 4.388664 6.570148 3.939313 5.960977 48 H 4.592928 3.472681 4.882122 3.366120 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443890 6.430877 0.000000 9 N 9.147777 11.234588 7.628360 0.000000 10 C 1.317518 1.358390 5.736880 9.918304 0.000000 11 C 2.200682 1.319373 5.664849 11.310497 2.087643 12 C 2.439519 3.602997 3.364777 10.018057 3.476899 13 C 3.301697 4.418570 2.967521 10.000761 4.296874 14 C 4.615064 5.900380 2.476533 10.045631 5.733451 15 C 5.743268 6.937720 3.180563 10.374634 6.788145 16 C 4.727998 6.441573 1.300600 8.885655 5.997667 17 C 6.066194 8.066664 2.302805 7.749472 7.378403 18 C 5.261706 7.380610 1.381654 6.857168 6.564649 19 C 8.223150 10.367859 6.488264 1.157375 9.079045 20 C 5.635102 7.868872 2.467387 5.383664 6.855809 21 C 6.538561 8.783928 3.729574 4.825820 7.713946 22 C 7.252856 9.497945 4.874485 3.505066 8.320368 23 C 7.172252 9.381768 5.086603 2.591389 8.148474 24 C 6.356354 8.528151 4.254212 3.505784 7.336744 25 C 5.535307 7.732968 2.876031 4.827176 6.649503 26 C 4.024810 4.375998 4.427239 11.338636 4.659346 27 C 4.397769 4.489369 5.188989 11.516502 4.785088 28 C 5.478889 5.063072 6.534933 12.832000 5.629644 29 C 6.168874 5.515426 7.205524 13.915004 6.300053 30 C 5.909796 5.419548 6.682268 13.777845 6.204777 31 C 4.904904 4.867864 5.356780 12.554336 5.432184 32 H 2.098250 2.150949 6.358921 9.621270 1.081043 33 H 3.229598 2.145821 6.159274 12.256665 3.146701 34 H 3.247299 5.034994 1.921901 8.151842 4.388995 35 H 5.092101 6.132452 3.316681 10.937183 6.148052 36 H 6.940868 8.961205 3.345228 7.701380 8.237569 37 H 6.909048 9.105227 4.065547 5.629589 8.107745 38 H 8.080429 10.303825 5.830704 3.487061 9.115073 39 H 6.612173 8.674805 4.894371 3.488426 7.473469 40 H 5.129829 7.225064 2.532078 5.640190 6.222745 41 H 4.192852 4.561601 4.940472 10.718505 4.593377 42 H 7.114351 6.239475 8.278166 14.917361 7.123251 43 H 6.703135 6.085397 7.437891 14.684248 6.970060 44 H 3.265675 3.955733 4.074304 10.945477 4.121022 45 H 2.526181 4.182536 2.756110 9.189942 3.750478 46 H 5.640560 6.967677 3.005569 9.657183 6.670426 47 H 6.641360 7.925731 3.474133 10.553530 7.747656 48 H 6.090945 6.952285 4.187135 11.338847 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897327 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976791 2.526439 1.506924 2.481681 17 C 7.238811 4.809017 4.825396 3.916775 4.665153 18 C 6.685574 4.390989 4.275305 3.672912 4.351011 19 C 10.357021 8.948248 8.923168 8.919986 9.277802 20 C 7.390465 5.362308 5.285303 4.937234 5.489323 21 C 8.367590 6.395667 6.522423 6.143098 6.775306 22 C 9.239835 7.469647 7.586625 7.340316 7.892784 23 C 9.240841 7.658393 7.620767 7.538755 7.942770 24 C 8.365776 6.821848 6.596695 6.599956 6.885950 25 C 7.398151 5.630742 5.345492 5.240335 5.575133 26 C 3.312825 2.515549 1.525465 2.537308 2.998128 27 C 3.737129 3.583752 2.536301 3.621044 3.662779 28 C 4.395165 4.718871 3.806042 4.763717 4.652214 29 C 4.696285 5.076329 4.348339 5.118546 5.092277 30 C 4.360245 4.386169 3.844252 4.417104 4.634697 31 C 3.670220 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463666 5.222013 6.637352 7.638461 33 H 1.080377 2.860911 3.596849 4.875085 5.921852 34 H 4.398295 2.663171 1.930602 2.483081 3.078368 35 H 4.910992 2.738477 2.163866 1.091745 2.153379 36 H 8.161808 5.770150 5.884919 4.952567 5.661689 37 H 8.608447 6.547836 6.811027 6.305418 7.047640 38 H 10.071912 8.327701 8.545700 8.269217 8.869932 39 H 8.615434 7.278359 6.938648 7.076337 7.229022 40 H 6.857510 5.149423 4.634138 4.619146 4.804602 41 H 4.031769 3.830086 2.733258 3.865108 3.816631 42 H 5.526346 6.123267 5.431144 6.168451 6.055149 43 H 5.001489 5.062518 4.689728 5.088633 5.345510 44 H 2.721178 1.089682 2.184855 2.813645 4.225612 45 H 3.297897 1.089290 2.176761 2.737409 4.183101 46 H 6.078130 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710951 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762256 10.289559 6.767929 27 C 4.877449 7.243603 6.562392 10.531970 7.378783 28 C 6.126999 8.530917 7.911049 11.867731 8.756124 29 C 6.576006 8.989270 8.554289 12.911496 9.549888 30 C 5.870041 8.218755 7.962996 12.723882 9.093441 31 C 4.531297 6.861280 6.611912 11.480062 7.764793 32 H 6.783705 7.981243 7.079308 8.876264 7.159771 33 H 5.740070 7.647935 7.230399 11.273105 8.084913 34 H 2.442189 4.191642 3.177043 7.095486 3.782118 35 H 2.120322 4.266943 4.331943 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686751 4.590302 2.148010 41 H 4.899970 7.146120 6.291425 9.776883 6.921495 42 H 7.639190 10.054554 9.629838 13.929529 10.619716 43 H 6.510717 8.774862 8.659405 13.612245 9.864807 44 H 3.388134 5.161094 5.010921 9.859675 6.123436 45 H 2.569079 3.955570 3.546953 8.106605 4.479218 46 H 2.769365 4.791858 4.198416 8.597305 5.102278 47 H 2.685192 4.464865 4.392065 9.447365 5.587820 48 H 3.436920 5.698830 5.407263 10.257762 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071567 9.026780 7.926126 6.719317 27 C 8.703323 9.610431 9.367395 8.153333 7.070784 28 C 10.083430 10.991883 10.726399 9.491414 8.431884 29 C 10.839676 11.847084 11.707865 10.528282 9.388228 30 C 10.316896 11.423181 11.445988 10.361339 9.133643 31 C 8.963299 10.092328 10.174554 9.141121 7.882811 32 H 7.927698 8.366077 8.089321 7.331485 6.835871 33 H 9.088185 10.046050 10.105993 9.215069 8.166694 34 H 5.106410 5.996907 5.840258 4.727602 3.540168 35 H 6.797109 8.065538 8.393977 7.543049 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264952 9.057816 8.683165 7.416201 6.434548 42 H 11.916411 12.913092 12.745512 11.545512 10.426896 43 H 11.040933 12.199302 12.305706 11.267756 10.007575 44 H 7.077496 8.229753 8.540681 7.772434 6.543839 45 H 5.410125 6.503498 6.798494 6.086575 4.905016 46 H 6.455401 7.444997 7.325263 6.172141 4.940555 47 H 6.782289 7.941017 8.096708 7.135049 5.821106 48 H 7.837361 8.942384 8.944917 7.837931 6.554816 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615824 6.433753 7.194004 7.204614 33 H 3.163578 3.684485 4.089133 4.080300 3.605666 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308984 8.319233 9.601308 10.029613 9.215254 37 H 8.331963 9.143320 10.509157 11.151461 10.504535 38 H 10.046890 10.631489 12.014679 12.839838 12.369454 39 H 8.150192 8.193482 9.479090 10.608557 10.582973 40 H 5.905608 6.140461 7.479539 8.485604 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974352 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423103 46 H 3.319661 3.649161 4.728187 5.434030 5.217850 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672065 3.194739 3.927614 4.237058 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434733 5.019576 4.977588 0.000000 35 H 2.827614 7.126666 4.781725 3.484904 0.000000 36 H 7.860469 8.791810 8.575362 5.232224 5.211303 37 H 9.129074 8.388814 9.262193 5.634239 6.806502 38 H 11.023197 9.118701 10.880962 7.019132 8.931717 39 H 9.438510 7.378167 9.491159 5.013373 8.081847 40 H 7.131156 6.475507 7.588366 2.757643 5.632769 41 H 3.363394 5.280712 4.246668 3.182434 4.521077 42 H 3.383813 7.972742 4.844659 6.933304 6.052137 43 H 2.132467 7.990571 4.104381 6.554244 4.562394 44 H 2.799281 5.158583 2.679477 3.644375 2.562172 45 H 4.098633 4.601350 3.784791 2.558900 3.028509 46 H 4.242484 7.413633 6.256987 2.654887 3.060090 47 H 4.429262 8.595244 6.840411 3.883502 2.514430 48 H 3.070037 7.888275 5.749647 3.755758 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282630 4.951592 4.297980 0.000000 40 H 4.744293 4.292190 4.950894 2.470333 0.000000 41 H 8.222070 8.816227 10.101229 7.353712 5.458262 42 H 11.090892 12.233724 13.911029 11.584803 9.504027 43 H 9.722468 11.144732 13.113690 11.542246 9.239802 44 H 6.056759 7.088059 9.033721 8.287228 6.107848 45 H 4.864044 5.513216 7.319433 6.656465 4.598518 46 H 5.799454 6.885688 8.469029 6.399353 4.061705 47 H 5.351869 6.962872 8.869221 7.554697 5.163827 48 H 6.692006 8.110931 9.929666 8.105585 5.719770 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973431 4.512981 0.000000 45 H 4.571465 7.186707 6.069032 1.770219 0.000000 46 H 3.490844 6.387828 6.051266 4.763353 4.411025 47 H 4.893584 6.870730 5.983910 4.909985 4.828808 48 H 3.557776 5.132192 4.545770 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595984059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000020 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3495 3346. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000215 0.000000583 0.000000189 2 9 0.000000388 0.000001081 0.000000625 3 9 -0.000000246 0.000000402 -0.000000096 4 8 -0.000000070 -0.000000068 -0.000000074 5 7 0.000000620 -0.000000229 0.000000587 6 7 0.000000389 -0.000000325 0.000000078 7 7 0.000001334 -0.000000352 0.000000517 8 7 -0.000000295 0.000000258 -0.000000126 9 7 -0.000000423 -0.000002007 -0.000001022 10 6 0.000000934 -0.000000774 0.000000287 11 6 0.000000603 -0.000000458 0.000000651 12 6 0.000000623 0.000000290 0.000000350 13 6 -0.000000125 0.000000373 0.000000104 14 6 -0.000000102 0.000000761 0.000000094 15 6 -0.000000609 0.000000778 -0.000000075 16 6 0.000000180 0.000000240 0.000000193 17 6 -0.000000103 0.000000078 -0.000000017 18 6 -0.000000111 -0.000000051 -0.000000222 19 6 -0.000000581 -0.000001654 -0.000001053 20 6 -0.000000261 -0.000000522 -0.000000390 21 6 -0.000000136 -0.000000738 -0.000000289 22 6 -0.000000149 -0.000001137 -0.000000542 23 6 -0.000000277 -0.000001317 -0.000000686 24 6 -0.000000470 -0.000001071 -0.000000651 25 6 -0.000000406 -0.000000713 -0.000000555 26 6 0.000000047 0.000000538 0.000000192 27 6 -0.000000180 0.000000374 0.000000109 28 6 -0.000000231 0.000000622 0.000000176 29 6 0.000000048 0.000000947 0.000000315 30 6 0.000000158 0.000001120 0.000000569 31 6 0.000000191 0.000000865 0.000000471 32 1 0.000000941 -0.000001048 0.000000232 33 1 0.000000852 0.000000284 0.000000589 34 1 -0.000000125 -0.000000143 -0.000000119 35 1 -0.000000008 0.000000893 0.000000334 36 1 -0.000000089 0.000000156 0.000000033 37 1 -0.000000005 -0.000000567 -0.000000175 38 1 -0.000000121 -0.000001240 -0.000000522 39 1 -0.000000604 -0.000001228 -0.000000897 40 1 -0.000000481 -0.000000558 -0.000000553 41 1 -0.000000266 0.000000105 -0.000000148 42 1 -0.000000012 0.000001104 0.000000392 43 1 0.000000292 0.000001402 0.000000706 44 1 0.000000596 0.000000436 0.000000562 45 1 0.000000460 0.000000007 0.000000270 46 1 -0.000000688 0.000000535 -0.000000272 47 1 -0.000000691 0.000000986 -0.000000105 48 1 -0.000000574 0.000000977 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000115 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= 3.64D-12 DEPred=-1.00D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00130 0.00287 0.00314 0.00423 0.00809 Eigenvalues --- 0.00932 0.01064 0.01426 0.01554 0.01657 Eigenvalues --- 0.01822 0.01909 0.02050 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02216 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02271 Eigenvalues --- 0.02290 0.02297 0.02302 0.02342 0.02466 Eigenvalues --- 0.02513 0.02559 0.03014 0.03252 0.04377 Eigenvalues --- 0.04731 0.05019 0.05187 0.05472 0.05545 Eigenvalues --- 0.05612 0.05978 0.06727 0.06909 0.07195 Eigenvalues --- 0.07610 0.08486 0.08542 0.09542 0.12829 Eigenvalues --- 0.15302 0.15788 0.15834 0.15992 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16027 0.16107 0.16238 0.17310 0.17645 Eigenvalues --- 0.18946 0.19482 0.21112 0.22035 0.22250 Eigenvalues --- 0.22551 0.23039 0.23370 0.23429 0.23741 Eigenvalues --- 0.24169 0.24559 0.24846 0.24985 0.25003 Eigenvalues --- 0.25255 0.25592 0.25720 0.25885 0.26767 Eigenvalues --- 0.27966 0.29320 0.29598 0.30292 0.30815 Eigenvalues --- 0.32438 0.33226 0.34052 0.34565 0.34659 Eigenvalues --- 0.34715 0.34891 0.34970 0.35084 0.35502 Eigenvalues --- 0.35534 0.35573 0.35600 0.35608 0.35747 Eigenvalues --- 0.35815 0.35967 0.36048 0.36302 0.36392 Eigenvalues --- 0.38885 0.40603 0.40767 0.42480 0.42782 Eigenvalues --- 0.43344 0.43712 0.46100 0.46191 0.46832 Eigenvalues --- 0.47071 0.47254 0.47359 0.47629 0.48012 Eigenvalues --- 0.48407 0.48748 0.49819 0.51780 0.52200 Eigenvalues --- 0.52736 0.53305 0.54090 0.55992 0.60107 Eigenvalues --- 0.64831 0.67066 1.31214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.10709364D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20749 0.79251 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 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 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 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.838145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977892 7.926422 6.673210 2 9 0 -1.990506 10.818687 2.821761 3 9 0 2.366490 9.377839 -0.055840 4 8 0 1.084616 8.418786 4.468691 5 7 0 1.126024 11.196769 5.089685 6 7 0 2.141849 10.917910 5.937931 7 7 0 2.704288 12.620379 4.567922 8 7 0 -0.492101 7.381581 6.489921 9 7 0 3.768876 4.254780 11.990746 10 6 0 3.060110 11.794842 5.586304 11 6 0 1.482625 12.211051 4.283781 12 6 0 -0.101950 10.427922 5.115417 13 6 0 -0.055170 9.191391 4.179111 14 6 0 -1.350970 8.338843 4.373506 15 6 0 -1.368165 7.117339 3.443820 16 6 0 -1.477977 7.879389 5.803048 17 6 0 -2.193717 7.228972 8.033982 18 6 0 -0.874372 7.013041 7.765466 19 6 0 2.985230 4.722744 11.279110 20 6 0 0.121156 6.430270 8.682391 21 6 0 -0.114479 6.371680 10.060247 22 6 0 0.818119 5.810348 10.914303 23 6 0 2.013886 5.302239 10.397594 24 6 0 2.264553 5.362497 9.024183 25 6 0 1.322728 5.923003 8.178264 26 6 0 0.069151 9.649633 2.729422 27 6 0 1.178331 9.295790 1.965427 28 6 0 1.282406 9.735488 0.657633 29 6 0 0.319156 10.525748 0.057531 30 6 0 -0.792652 10.886031 0.808268 31 6 0 -0.894025 10.445758 2.114495 32 1 0 4.017908 11.846047 6.084958 33 1 0 0.829213 12.615821 3.524553 34 1 0 0.914569 7.975121 5.322579 35 1 0 -2.207737 8.974004 4.140209 36 1 0 -2.743970 7.003256 8.934610 37 1 0 -1.027635 6.782437 10.475257 38 1 0 0.628728 5.771012 11.980543 39 1 0 3.191967 4.968467 8.625194 40 1 0 1.511660 5.964430 7.112856 41 1 0 1.953731 8.678751 2.398038 42 1 0 0.439322 10.848508 -0.969361 43 1 0 -1.581459 11.502775 0.394737 44 1 0 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6.332029 9.531964 4.987427 5.952560 18 C 2.540095 6.337895 8.790237 4.084419 5.353967 19 C 8.187594 11.551850 12.269223 7.978400 9.147603 20 C 3.984893 7.619993 9.491383 4.757911 6.052835 21 C 4.699827 8.700059 10.841006 6.074041 7.037530 22 C 6.072424 9.922755 11.639092 6.958511 7.939428 23 C 6.758344 10.191152 11.225378 6.762270 7.981709 24 C 6.291583 9.292232 9.928755 5.611208 7.128482 25 C 4.977369 7.977303 8.990316 4.477338 6.114787 26 C 5.273272 2.370106 3.620679 2.360342 3.013544 27 C 6.427486 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835446 3.614045 2.349921 4.948086 5.140416 30 C 6.923301 2.343832 3.605760 4.796888 4.701957 31 C 5.609941 1.357046 4.059773 3.683188 3.673741 32 H 8.040567 6.914114 6.821190 4.791935 3.126520 33 H 6.811648 3.416786 5.066257 4.309493 2.133410 34 H 4.120416 4.772779 5.744830 0.977179 3.236969 35 H 2.847220 2.277794 6.220406 3.354960 4.117784 36 H 2.453749 7.245146 10.610543 6.050308 6.880832 37 H 4.423547 8.706000 11.364867 6.574046 7.288962 38 H 6.769142 10.780663 12.684775 7.977873 8.784649 39 H 7.115258 9.734625 9.771608 5.798460 7.453837 40 H 4.919225 7.364949 7.985755 3.632883 5.623105 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867064 4.503062 2.590631 5.991024 6.107772 43 H 7.359316 2.554553 4.506071 5.763337 5.428318 44 H 4.184244 2.295578 6.143222 3.359158 2.073843 45 H 3.537531 3.824173 6.767019 2.722675 2.043850 46 H 4.194054 4.642667 5.468903 2.622216 5.180114 47 H 3.433950 4.388663 6.570145 3.939314 5.960976 48 H 4.592915 3.472677 4.882121 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430862 0.000000 9 N 9.147737 11.234541 7.628361 0.000000 10 C 1.317518 1.358390 5.736863 9.918254 0.000000 11 C 2.200682 1.319373 5.664837 11.310460 2.087643 12 C 2.439518 3.602997 3.364769 10.018040 3.476899 13 C 3.301698 4.418568 2.967518 10.000755 4.296873 14 C 4.615062 5.900378 2.476534 10.045633 5.733449 15 C 5.743268 6.937718 3.180573 10.374651 6.788143 16 C 4.727996 6.441573 1.300600 8.885655 5.997665 17 C 6.066203 8.066677 2.302805 7.749472 7.378413 18 C 5.261699 7.380605 1.381654 6.857168 6.564641 19 C 8.223112 10.367816 6.488265 1.157375 9.078999 20 C 5.635084 7.868854 2.467387 5.383664 6.855788 21 C 6.538556 8.783924 3.729575 4.825820 7.713940 22 C 7.252843 9.497931 4.874485 3.505066 8.320352 23 C 7.172219 9.381732 5.086604 2.591389 8.148434 24 C 6.356306 8.528099 4.254212 3.505784 7.336687 25 C 5.535264 7.732924 2.876031 4.827176 6.649454 26 C 4.024815 4.375998 4.427237 11.338631 4.659349 27 C 4.397776 4.489368 5.188987 11.516499 4.785092 28 C 5.478897 5.063073 6.534932 12.831997 5.629651 29 C 6.168882 5.515430 7.205523 13.915000 6.300061 30 C 5.909802 5.419553 6.682266 13.777839 6.204784 31 C 4.904908 4.867868 5.356779 12.554330 5.432189 32 H 2.098250 2.150949 6.358902 9.621211 1.081043 33 H 3.229598 2.145821 6.159265 12.256633 3.146701 34 H 3.247289 5.034980 1.921899 8.151838 4.388982 35 H 5.092099 6.132453 3.316680 10.937181 6.148051 36 H 6.940881 8.961225 3.345228 7.701380 8.237584 37 H 6.909059 9.105241 4.065547 5.629589 8.107756 38 H 8.080424 10.303820 5.830705 3.487061 9.115066 39 H 6.612110 8.674735 4.894371 3.488426 7.473394 40 H 5.129772 7.225006 2.532078 5.640190 6.222681 41 H 4.192859 4.561597 4.940470 10.718503 4.593380 42 H 7.114359 6.239480 8.278165 14.917358 7.123260 43 H 6.703140 6.085404 7.437890 14.684241 6.970067 44 H 3.265675 3.955734 4.074301 10.945461 4.121023 45 H 2.526181 4.182536 2.756101 9.189925 3.750478 46 H 5.640561 6.967671 3.005582 9.657206 6.670423 47 H 6.641359 7.925728 3.474143 10.553551 7.747654 48 H 6.090947 6.952284 4.187143 11.338865 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897325 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976795 2.526440 1.506924 2.481680 17 C 7.238826 4.809032 4.825402 3.916775 4.665146 18 C 6.685572 4.390991 4.275306 3.672913 4.351015 19 C 10.356988 8.948232 8.923162 8.919988 9.277818 20 C 7.390452 5.362303 5.285301 4.937236 5.489332 21 C 8.367589 6.395670 6.522426 6.143099 6.775311 22 C 9.239826 7.469645 7.586626 7.340318 7.892793 23 C 9.240813 7.658379 7.620762 7.538757 7.942785 24 C 8.365734 6.821826 6.596686 6.599958 6.885969 25 C 7.398115 5.630722 5.345482 5.240337 5.575151 26 C 3.312824 2.515548 1.525465 2.537308 2.998126 27 C 3.737126 3.583752 2.536301 3.621043 3.662777 28 C 4.395162 4.718871 3.806042 4.763717 4.652211 29 C 4.696286 5.076329 4.348339 5.118546 5.092274 30 C 4.360247 4.386168 3.844252 4.417104 4.634694 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222013 6.637349 7.638460 33 H 1.080377 2.860911 3.596846 4.875085 5.921848 34 H 4.398283 2.663167 1.930602 2.483083 3.078376 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161828 5.770168 5.884926 4.952566 5.661680 37 H 8.608462 6.547850 6.811035 6.305420 7.047640 38 H 10.071910 8.327704 8.545703 8.269218 8.869939 39 H 8.615377 7.278328 6.938633 7.076338 7.229045 40 H 6.857462 5.149394 4.634122 4.619148 4.804624 41 H 4.031763 3.830087 2.733258 3.865107 3.816629 42 H 5.526347 6.123267 5.431144 6.168451 6.055146 43 H 5.001493 5.062517 4.689727 5.088633 5.345507 44 H 2.721180 1.089682 2.184855 2.813647 4.225612 45 H 3.297898 1.089290 2.176762 2.737407 4.183101 46 H 6.078125 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289555 6.767928 27 C 4.877448 7.243604 6.562392 10.531968 7.378783 28 C 6.126999 8.530919 7.911049 11.867729 8.756124 29 C 6.576007 8.989273 8.554290 12.911493 9.549887 30 C 5.870042 8.218760 7.962998 12.723877 9.093441 31 C 4.531299 6.861285 6.611914 11.480056 7.764792 32 H 6.783701 7.981250 7.079298 8.876210 7.159747 33 H 5.740074 7.647953 7.230400 11.273075 8.084904 34 H 2.442190 4.191645 3.177043 7.095482 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776882 6.921494 42 H 7.639190 10.054557 9.629839 13.929526 10.619716 43 H 6.510719 8.774868 8.659407 13.612239 9.864806 44 H 3.388142 5.161115 5.010927 9.859660 6.123434 45 H 2.569082 3.955587 3.546955 8.106589 4.479212 46 H 2.769365 4.791852 4.198422 8.597328 5.102291 47 H 2.685190 4.464853 4.392068 9.447385 5.587830 48 H 3.436919 5.698824 5.407267 10.257779 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032416 9.071568 9.026777 7.926118 6.719309 27 C 8.703327 9.610434 9.367393 8.153325 7.070777 28 C 10.083434 10.991886 10.726397 9.491408 8.431877 29 C 10.839679 11.847086 11.707863 10.528275 9.388222 30 C 10.316899 11.423182 11.445984 10.361332 9.133637 31 C 8.963302 10.092328 10.174550 9.141113 7.882804 32 H 7.927689 8.366056 8.089275 7.331420 6.835816 33 H 9.088187 10.046043 10.105969 9.215033 8.166663 34 H 5.106414 5.996909 5.840254 4.727593 3.540158 35 H 6.797108 8.065536 8.393975 7.543047 6.170792 36 H 2.929193 4.246257 5.260321 5.271188 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057820 8.683164 7.416194 6.434541 42 H 11.916415 12.913095 12.745510 11.545506 10.426891 43 H 11.040935 12.199302 12.305702 11.267749 10.007569 44 H 7.077502 8.229753 8.540670 7.772416 6.543823 45 H 5.410128 6.503496 6.798481 6.086552 4.904995 46 H 6.455410 7.445010 7.325284 6.172166 4.940578 47 H 6.782293 7.941026 8.096725 7.135074 5.821129 48 H 7.837366 8.942393 8.944932 7.837950 6.554833 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628191 5.615830 6.433762 7.194014 7.204622 33 H 3.163573 3.684476 4.089124 4.080295 3.605666 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308990 8.319235 9.601310 10.029617 9.215260 37 H 8.331970 9.143328 10.509165 11.151468 10.504541 38 H 10.046894 10.631494 12.014685 12.839842 12.369457 39 H 8.150180 8.193471 9.479079 10.608547 10.582962 40 H 5.905595 6.140448 7.479528 8.485594 8.323451 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987087 4.919331 4.974348 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319657 3.649155 4.728181 5.434025 5.217845 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672063 3.194739 3.927612 4.237055 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469349 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019563 4.977577 0.000000 35 H 2.827616 7.126664 4.781728 3.484905 0.000000 36 H 7.860476 8.791823 8.575385 5.232227 5.211303 37 H 9.129081 8.388825 9.262210 5.634248 6.806500 38 H 11.023199 9.118691 10.880963 7.019137 8.931715 39 H 9.438498 7.378082 9.491109 5.013360 8.081845 40 H 7.131145 6.475437 7.588323 2.757624 5.632768 41 H 3.363394 5.280717 4.246657 3.182434 4.521078 42 H 3.383813 7.972752 4.844655 6.933305 6.052139 43 H 2.132467 7.990580 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679479 3.644373 2.562172 45 H 4.098631 4.601349 3.784792 2.558898 3.028503 46 H 4.242480 7.413631 6.256980 2.654898 3.060090 47 H 4.429261 8.595241 6.840410 3.883509 2.514430 48 H 3.070034 7.888277 5.749642 3.755767 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816235 10.101236 7.353700 5.458248 42 H 11.090895 12.233731 13.911033 11.584793 9.504018 43 H 9.722475 11.144738 13.113692 11.542235 9.239793 44 H 6.056784 7.088075 9.033725 8.287202 6.107825 45 H 4.864064 5.513231 7.319436 6.656435 4.598489 46 H 5.799446 6.885692 8.469041 6.399383 4.061734 47 H 5.351853 6.962866 8.869225 7.554728 5.163857 48 H 6.691997 8.110932 9.929673 8.105608 5.719791 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490840 6.387822 6.051261 4.763354 4.411027 47 H 4.893582 6.870728 5.983909 4.909986 4.828807 48 H 3.557777 5.132189 4.545765 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598345126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000013 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3354 638. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000043 0.000000708 0.000000237 2 9 0.000000333 0.000001045 0.000000621 3 9 -0.000000305 0.000000462 -0.000000027 4 8 -0.000000104 -0.000000004 -0.000000075 5 7 0.000000515 -0.000000232 0.000000358 6 7 0.000000779 -0.000000579 0.000000284 7 7 0.000000941 -0.000000519 0.000000605 8 7 -0.000000188 -0.000000089 -0.000000209 9 7 -0.000000529 -0.000002045 -0.000001116 10 6 0.000000852 -0.000000601 0.000000233 11 6 0.000001002 0.000000031 0.000000527 12 6 0.000000412 0.000000121 0.000000344 13 6 0.000000052 0.000000293 0.000000160 14 6 -0.000000167 0.000000598 0.000000146 15 6 -0.000000561 0.000000796 -0.000000085 16 6 -0.000000227 0.000000427 0.000000017 17 6 -0.000000098 0.000000279 0.000000024 18 6 -0.000000205 -0.000000104 -0.000000082 19 6 -0.000000323 -0.000001739 -0.000000815 20 6 -0.000000215 -0.000000504 -0.000000335 21 6 -0.000000107 -0.000000641 -0.000000332 22 6 -0.000000218 -0.000001015 -0.000000508 23 6 -0.000000399 -0.000001297 -0.000000744 24 6 -0.000000502 -0.000001177 -0.000000802 25 6 -0.000000417 -0.000000759 -0.000000560 26 6 0.000000018 0.000000557 0.000000218 27 6 -0.000000104 0.000000407 0.000000050 28 6 -0.000000134 0.000000601 0.000000109 29 6 -0.000000001 0.000000948 0.000000359 30 6 0.000000171 0.000001082 0.000000508 31 6 0.000000167 0.000000912 0.000000446 32 1 0.000000884 -0.000001062 0.000000231 33 1 0.000000842 0.000000209 0.000000659 34 1 -0.000000145 -0.000000133 -0.000000148 35 1 -0.000000003 0.000000882 0.000000322 36 1 -0.000000048 0.000000218 0.000000032 37 1 0.000000057 -0.000000477 -0.000000170 38 1 -0.000000071 -0.000001181 -0.000000496 39 1 -0.000000633 -0.000001350 -0.000000900 40 1 -0.000000519 -0.000000629 -0.000000565 41 1 -0.000000243 0.000000135 -0.000000115 42 1 -0.000000011 0.000001095 0.000000398 43 1 0.000000278 0.000001364 0.000000698 44 1 0.000000591 0.000000447 0.000000565 45 1 0.000000483 0.000000022 0.000000348 46 1 -0.000000692 0.000000533 -0.000000275 47 1 -0.000000683 0.000000993 -0.000000109 48 1 -0.000000570 0.000000972 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000104 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= 5.68D-11 DEPred=-4.84D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00295 0.00412 0.00442 0.00751 Eigenvalues --- 0.00901 0.01027 0.01397 0.01604 0.01640 Eigenvalues --- 0.01822 0.01910 0.02076 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02239 0.02240 0.02262 0.02265 0.02270 Eigenvalues --- 0.02292 0.02297 0.02311 0.02341 0.02486 Eigenvalues --- 0.02515 0.02555 0.03003 0.03252 0.04388 Eigenvalues --- 0.04718 0.04950 0.05185 0.05402 0.05520 Eigenvalues --- 0.05607 0.06010 0.06602 0.06745 0.06993 Eigenvalues --- 0.07459 0.08412 0.08560 0.09531 0.12742 Eigenvalues --- 0.14993 0.15652 0.15812 0.15989 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16091 0.16222 0.17254 0.17436 Eigenvalues --- 0.18857 0.19432 0.21200 0.22033 0.22138 Eigenvalues --- 0.22943 0.23157 0.23233 0.23471 0.23781 Eigenvalues --- 0.24158 0.24563 0.24824 0.24981 0.25000 Eigenvalues --- 0.25169 0.25471 0.25743 0.25877 0.26585 Eigenvalues --- 0.27759 0.29190 0.29571 0.30229 0.30648 Eigenvalues --- 0.32396 0.33223 0.34096 0.34536 0.34638 Eigenvalues --- 0.34708 0.34812 0.34963 0.35087 0.35494 Eigenvalues --- 0.35532 0.35569 0.35599 0.35603 0.35742 Eigenvalues --- 0.35815 0.35960 0.36034 0.36319 0.36378 Eigenvalues --- 0.38772 0.40496 0.40755 0.42461 0.42736 Eigenvalues --- 0.43162 0.43563 0.45955 0.46115 0.46848 Eigenvalues --- 0.46974 0.47245 0.47356 0.47611 0.47819 Eigenvalues --- 0.48332 0.48697 0.49689 0.51648 0.52145 Eigenvalues --- 0.52725 0.53218 0.54061 0.55907 0.59965 Eigenvalues --- 0.64315 0.67041 1.30946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.53765779D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56342 0.43658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 -0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 0.00000 2.49325 R13 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-0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 -0.00000 0.00000 0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.778837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926435 6.673214 2 9 0 -1.990512 10.818679 2.821755 3 9 0 2.366496 9.377844 -0.055836 4 8 0 1.084618 8.418794 4.468695 5 7 0 1.126016 11.196774 5.089687 6 7 0 2.141833 10.917922 5.937946 7 7 0 2.704285 12.620379 4.567929 8 7 0 -0.492100 7.381578 6.489919 9 7 0 3.768875 4.254764 11.990737 10 6 0 3.060097 11.794851 5.586322 11 6 0 1.482625 12.211049 4.283780 12 6 0 -0.101957 10.427926 5.115415 13 6 0 -0.055171 9.191393 4.179111 14 6 0 -1.350969 8.338841 4.373504 15 6 0 -1.368157 7.117335 3.443822 16 6 0 -1.477976 7.879390 5.803048 17 6 0 -2.193712 7.228986 8.033987 18 6 0 -0.874369 7.013045 7.765466 19 6 0 2.985230 4.722732 11.279103 20 6 0 0.121157 6.430271 8.682390 21 6 0 -0.114467 6.371697 10.060248 22 6 0 0.818130 5.810361 10.914302 23 6 0 2.013886 5.302231 10.397589 24 6 0 2.264543 5.362473 9.024175 25 6 0 1.322719 5.922983 8.178258 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178333 9.295794 1.965428 28 6 0 1.282409 9.735490 0.657634 29 6 0 0.319157 10.525745 0.057530 30 6 0 -0.792654 10.886025 0.808264 31 6 0 -0.894028 10.445753 2.114491 32 1 0 4.017890 11.846060 6.084984 33 1 0 0.829221 12.615813 3.524542 34 1 0 0.914569 7.975126 5.322581 35 1 0 -2.207737 8.973998 4.140204 36 1 0 -2.743964 7.003275 8.934617 37 1 0 -1.027614 6.782471 10.475261 38 1 0 0.628747 5.771039 11.980544 39 1 0 3.191949 4.968427 8.625183 40 1 0 1.511643 5.964397 7.112848 41 1 0 1.953735 8.678758 2.398043 42 1 0 0.439323 10.848504 -0.969363 43 1 0 -1.581463 11.502765 0.394731 44 1 0 -0.929553 11.081286 4.840438 45 1 0 -0.240744 10.104607 6.146315 46 1 0 -0.485600 6.499242 3.616781 47 1 0 -2.258757 6.512944 3.627397 48 1 0 -1.376608 7.427124 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916678 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481304 3.872882 5.596758 2.846843 0.000000 6 N 5.975043 5.176559 6.192554 3.085781 1.352474 7 N 7.665013 5.323192 5.657503 4.504053 2.188566 8 N 2.551392 5.245410 7.416438 2.765358 4.374319 9 N 9.342163 12.661980 13.165581 9.006970 10.139067 10 C 7.252808 5.839896 6.177130 4.068092 2.084470 11 C 6.630497 4.017324 5.257427 3.817565 1.343656 12 C 4.117665 2.996698 5.825613 2.421326 1.449036 13 C 4.045113 2.869846 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697952 3.804503 5.595099 2.959774 5.056836 16 C 1.734686 4.217845 7.166020 2.939106 4.277229 17 C 1.718449 6.332025 9.531963 4.987423 5.952548 18 C 2.540095 6.337894 8.790236 4.084417 5.353963 19 C 8.187594 11.551853 12.269219 7.978400 9.147610 20 C 3.984893 7.619994 9.491381 4.757909 6.052834 21 C 4.699828 8.700056 10.840998 6.074033 7.037516 22 C 6.072425 9.922753 11.639085 6.958505 7.939419 23 C 6.758344 10.191155 11.225374 6.762269 7.981714 24 C 6.291582 9.292238 9.928756 5.611214 7.128500 25 C 4.977368 7.977309 8.990319 4.477345 6.114804 26 C 5.273269 2.370106 3.620679 2.360342 3.013547 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835445 3.614045 2.349921 4.948086 5.140419 30 C 6.923298 2.343832 3.605760 4.796888 4.701962 31 C 5.609937 1.357046 4.059773 3.683188 3.673745 32 H 8.040546 6.914121 6.821207 4.791935 3.126520 33 H 6.811642 3.416795 5.066237 4.309480 2.133411 34 H 4.120413 4.772779 5.744830 0.977179 3.236968 35 H 2.847219 2.277793 6.220406 3.354960 4.117786 36 H 2.453750 7.245141 10.610542 6.050305 6.880818 37 H 4.423548 8.705992 11.364856 6.574033 7.288936 38 H 6.769143 10.780659 12.684764 7.977863 8.784633 39 H 7.115257 9.734635 9.771613 5.798472 7.453866 40 H 4.919223 7.364959 7.985764 3.632900 5.623135 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590630 5.991024 6.107776 43 H 7.359313 2.554553 4.506071 5.763337 5.428323 44 H 4.184235 2.295578 6.143220 3.359158 2.073843 45 H 3.537515 3.824171 6.767020 2.722675 2.043850 46 H 4.194062 4.642668 5.468905 2.622216 5.180112 47 H 3.433964 4.388663 6.570146 3.939314 5.960976 48 H 4.592922 3.472678 4.882121 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430861 0.000000 9 N 9.147744 11.234542 7.628360 0.000000 10 C 1.317518 1.358390 5.736861 9.918256 0.000000 11 C 2.200681 1.319373 5.664838 11.310464 2.087643 12 C 2.439518 3.602998 3.364775 10.018050 3.476899 13 C 3.301701 4.418566 2.967519 10.000757 4.296874 14 C 4.615062 5.900378 2.476533 10.045631 5.733449 15 C 5.743269 6.937716 3.180567 10.374641 6.788143 16 C 4.727990 6.441569 1.300600 8.885655 5.997659 17 C 6.066183 8.066663 2.302805 7.749472 7.378394 18 C 5.261689 7.380597 1.381654 6.857168 6.564630 19 C 8.223117 10.367817 6.488264 1.157375 9.078999 20 C 5.635079 7.868849 2.467387 5.383664 6.855780 21 C 6.538534 8.783904 3.729573 4.825820 7.713914 22 C 7.252826 9.497914 4.874484 3.505066 8.320331 23 C 7.172222 9.381731 5.086603 2.591389 8.148433 24 C 6.356326 8.528113 4.254213 3.505784 7.336704 25 C 5.535283 7.732937 2.876032 4.827176 6.649470 26 C 4.024823 4.376000 4.427237 11.338631 4.659356 27 C 4.397787 4.489367 5.188987 11.516497 4.785101 28 C 5.478909 5.063075 6.534931 12.831995 5.629662 29 C 6.168893 5.515436 7.205523 13.914999 6.300073 30 C 5.909811 5.419562 6.682267 13.777840 6.204796 31 C 4.904916 4.867876 5.356779 12.554332 5.432198 32 H 2.098250 2.150949 6.358899 9.621211 1.081043 33 H 3.229598 2.145821 6.159267 12.256638 3.146701 34 H 3.247291 5.034974 1.921899 8.151838 4.388980 35 H 5.092099 6.132456 3.316681 10.937181 6.148052 36 H 6.940858 8.961208 3.345228 7.701380 8.237560 37 H 6.909021 9.105208 4.065545 5.629590 8.107716 38 H 8.080397 10.303794 5.830703 3.487061 9.115034 39 H 6.612146 8.674762 4.894372 3.488426 7.473428 40 H 5.129809 7.225033 2.532080 5.640190 6.222715 41 H 4.192869 4.561591 4.940469 10.718500 4.593386 42 H 7.114371 6.239487 8.278165 14.917356 7.123274 43 H 6.703149 6.085416 7.437890 14.684243 6.970080 44 H 3.265673 3.955737 4.074309 10.945474 4.121023 45 H 2.526177 4.182536 2.756108 9.189939 3.750476 46 H 5.640562 6.967667 3.005574 9.657193 6.670422 47 H 6.641359 7.925727 3.474137 10.553539 7.747653 48 H 6.090951 6.952284 4.187138 11.338854 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976794 2.526440 1.506924 2.481681 17 C 7.238816 4.809024 4.825398 3.916775 4.665150 18 C 6.685567 4.390991 4.275305 3.672912 4.351013 19 C 10.356991 8.948241 8.923164 8.919986 9.277809 20 C 7.390451 5.362307 5.285301 4.937234 5.489327 21 C 8.367576 6.395665 6.522421 6.143097 6.775309 22 C 9.239815 7.469642 7.586622 7.340315 7.892788 23 C 9.240815 7.658387 7.620764 7.538755 7.942776 24 C 8.365748 6.821844 6.596693 6.599957 6.885957 25 C 7.398129 5.630739 5.345490 5.240336 5.575139 26 C 3.312822 2.515548 1.525465 2.537308 2.998126 27 C 3.737119 3.583752 2.536301 3.621043 3.662777 28 C 4.395157 4.718871 3.806042 4.763717 4.652212 29 C 4.696285 5.076328 4.348339 5.118546 5.092275 30 C 4.360252 4.386168 3.844252 4.417104 4.634695 31 C 3.670226 3.103745 2.557294 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637349 7.638461 33 H 1.080377 2.860912 3.596840 4.875085 5.921844 34 H 4.398277 2.663170 1.930603 2.483082 3.078373 35 H 4.910997 2.738476 2.163866 1.091745 2.153379 36 H 8.161817 5.770159 5.884922 4.952567 5.661686 37 H 8.608438 6.547834 6.811025 6.305417 7.047641 38 H 10.071893 8.327696 8.545696 8.269216 8.869936 39 H 8.615402 7.278353 6.938645 7.076338 7.229030 40 H 6.857487 5.149421 4.634137 4.619148 4.804609 41 H 4.031752 3.830087 2.733258 3.865107 3.816629 42 H 5.526347 6.123266 5.431144 6.168451 6.055147 43 H 5.001500 5.062517 4.689727 5.088633 5.345508 44 H 2.721184 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078120 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883801 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289555 6.767927 27 C 4.877448 7.243603 6.562390 10.531966 7.378781 28 C 6.126999 8.530918 7.911047 11.867727 8.756122 29 C 6.576007 8.989271 8.554289 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723878 9.093440 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783695 7.981227 7.079284 8.876208 7.159736 33 H 5.740074 7.647949 7.230399 11.273080 8.084904 34 H 2.442190 4.191642 3.177041 7.095481 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686750 4.590302 2.148010 41 H 4.899968 7.146119 6.291423 9.776879 6.921492 42 H 7.639190 10.054556 9.629838 13.929524 10.619715 43 H 6.510718 8.774866 8.659406 13.612241 9.864806 44 H 3.388144 5.161111 5.010930 9.859672 6.123440 45 H 2.569079 3.955577 3.546955 8.106602 4.479218 46 H 2.769365 4.791855 4.198419 8.597314 5.102283 47 H 2.685191 4.464861 4.392066 9.447373 5.587824 48 H 3.436919 5.698827 5.407265 10.257769 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071564 9.026777 7.926123 6.719314 27 C 8.703320 9.610428 9.367391 8.153329 7.070782 28 C 10.083428 10.991880 10.726395 9.491411 8.431881 29 C 10.839674 11.847081 11.707862 10.528278 9.388226 30 C 10.316894 11.423178 11.445985 10.361336 9.133641 31 C 8.963297 10.092325 10.174551 9.141118 7.882809 32 H 7.927658 8.366029 8.089270 7.331438 6.835831 33 H 9.088178 10.046037 10.105972 9.215045 8.166675 34 H 5.106407 5.996904 5.840254 4.727598 3.540165 35 H 6.797107 8.065536 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683161 7.416197 6.434545 42 H 11.916409 12.913089 12.745508 11.545509 10.426894 43 H 11.040931 12.199299 12.305703 11.267754 10.007574 44 H 7.077500 8.229755 8.540681 7.772434 6.543841 45 H 5.410123 6.503496 6.798492 6.086574 4.905017 46 H 6.455406 7.445003 7.325272 6.172150 4.940563 47 H 6.782293 7.941023 8.096715 7.135057 5.821113 48 H 7.837364 8.942388 8.944923 7.837938 6.554822 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628200 5.615842 6.433777 7.194030 7.204636 33 H 3.163565 3.684459 4.089107 4.080284 3.605663 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308987 8.319233 9.601308 10.029615 9.215258 37 H 8.331960 9.143317 10.509154 11.151458 10.504532 38 H 10.046886 10.631485 12.014676 12.839835 12.369451 39 H 8.150189 8.193478 9.479086 10.608554 10.582970 40 H 5.905606 6.140458 7.479537 8.485602 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974346 4.039220 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319658 3.649156 4.728183 5.434026 5.217847 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672063 3.194738 3.927612 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469360 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019561 4.977570 0.000000 35 H 2.827616 7.126665 4.781733 3.484905 0.000000 36 H 7.860473 8.791794 8.575380 5.232223 5.211303 37 H 9.129072 8.388777 9.262192 5.634236 6.806499 38 H 11.023194 9.118652 10.880951 7.019129 8.931714 39 H 9.438507 7.378119 9.491130 5.013370 8.081847 40 H 7.131155 6.475473 7.588345 2.757641 5.632770 41 H 3.363394 5.280727 4.246638 3.182434 4.521077 42 H 3.383813 7.972771 4.844644 6.933305 6.052138 43 H 2.132468 7.990594 4.104386 6.554245 4.562396 44 H 2.799277 5.158583 2.679485 3.644377 2.562176 45 H 4.098630 4.601346 3.784795 2.558902 3.028502 46 H 4.242481 7.413631 6.256972 2.654893 3.060090 47 H 4.429261 8.595241 6.840408 3.883506 2.514430 48 H 3.070034 7.888281 5.749638 3.755763 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816224 10.101225 7.353707 5.458259 42 H 11.090893 12.233722 13.911025 11.584799 9.504026 43 H 9.722473 11.144731 13.113687 11.542244 9.239801 44 H 6.056778 7.088064 9.033722 8.287226 6.107850 45 H 4.864052 5.513214 7.319430 6.656464 4.598520 46 H 5.799451 6.885691 8.469036 6.399363 4.061714 47 H 5.351862 6.962873 8.869226 7.554707 5.163834 48 H 6.692002 8.110932 9.929670 8.105594 5.719777 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973424 4.512975 0.000000 45 H 4.571469 7.186706 6.069028 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763356 4.411026 47 H 4.893582 6.870729 5.983909 4.909989 4.828806 48 H 3.557776 5.132190 4.545767 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599505752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000613 0.000000218 2 9 0.000000355 0.000001075 0.000000607 3 9 -0.000000256 0.000000415 -0.000000084 4 8 -0.000000114 -0.000000072 -0.000000128 5 7 0.000000746 0.000000007 0.000000379 6 7 0.000000738 -0.000000683 0.000000237 7 7 0.000000924 -0.000000357 0.000000476 8 7 -0.000000267 0.000000144 -0.000000116 9 7 -0.000000447 -0.000002039 -0.000001034 10 6 0.000000819 -0.000000832 0.000000305 11 6 0.000000687 -0.000000129 0.000000559 12 6 0.000000467 0.000000139 0.000000380 13 6 0.000000007 0.000000359 0.000000163 14 6 -0.000000099 0.000000665 0.000000124 15 6 -0.000000578 0.000000800 -0.000000077 16 6 0.000000047 0.000000345 0.000000072 17 6 -0.000000073 0.000000175 -0.000000015 18 6 -0.000000177 -0.000000124 -0.000000093 19 6 -0.000000557 -0.000001632 -0.000001040 20 6 -0.000000249 -0.000000493 -0.000000391 21 6 -0.000000122 -0.000000742 -0.000000325 22 6 -0.000000129 -0.000001151 -0.000000565 23 6 -0.000000313 -0.000001320 -0.000000674 24 6 -0.000000481 -0.000001069 -0.000000644 25 6 -0.000000388 -0.000000698 -0.000000533 26 6 0.000000061 0.000000547 0.000000231 27 6 -0.000000110 0.000000372 0.000000039 28 6 -0.000000235 0.000000614 0.000000192 29 6 0.000000033 0.000000952 0.000000321 30 6 0.000000185 0.000001112 0.000000524 31 6 0.000000162 0.000000912 0.000000460 32 1 0.000000938 -0.000001070 0.000000222 33 1 0.000000893 0.000000235 0.000000713 34 1 -0.000000182 -0.000000109 -0.000000162 35 1 -0.000000010 0.000000912 0.000000320 36 1 -0.000000072 0.000000177 0.000000025 37 1 -0.000000006 -0.000000571 -0.000000173 38 1 -0.000000122 -0.000001252 -0.000000527 39 1 -0.000000606 -0.000001240 -0.000000895 40 1 -0.000000481 -0.000000560 -0.000000558 41 1 -0.000000261 0.000000113 -0.000000138 42 1 -0.000000015 0.000001099 0.000000404 43 1 0.000000289 0.000001392 0.000000709 44 1 0.000000617 0.000000425 0.000000552 45 1 0.000000456 0.000000052 0.000000349 46 1 -0.000000690 0.000000536 -0.000000272 47 1 -0.000000696 0.000000985 -0.000000105 48 1 -0.000000574 0.000000971 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000087 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= -4.37D-11 DEPred=-2.78D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00139 0.00251 0.00304 0.00422 0.00813 Eigenvalues --- 0.00927 0.01050 0.01456 0.01550 0.01655 Eigenvalues --- 0.01820 0.01907 0.02046 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02216 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02262 0.02265 0.02272 Eigenvalues --- 0.02291 0.02298 0.02301 0.02344 0.02469 Eigenvalues --- 0.02516 0.02559 0.03009 0.03257 0.04392 Eigenvalues --- 0.04734 0.05002 0.05208 0.05448 0.05537 Eigenvalues --- 0.05607 0.05986 0.06734 0.06923 0.07232 Eigenvalues --- 0.07663 0.08512 0.08542 0.09549 0.12762 Eigenvalues --- 0.15328 0.15793 0.15845 0.15992 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16025 0.16113 0.16228 0.17334 0.17687 Eigenvalues --- 0.18831 0.19478 0.21144 0.22035 0.22298 Eigenvalues --- 0.22598 0.23037 0.23373 0.23496 0.23740 Eigenvalues --- 0.24172 0.24556 0.24840 0.24983 0.25002 Eigenvalues --- 0.25224 0.25703 0.25771 0.25905 0.27231 Eigenvalues --- 0.27995 0.29379 0.29580 0.30289 0.30772 Eigenvalues --- 0.32501 0.33241 0.34114 0.34564 0.34659 Eigenvalues --- 0.34719 0.34895 0.34979 0.35088 0.35505 Eigenvalues --- 0.35534 0.35572 0.35600 0.35608 0.35744 Eigenvalues --- 0.35814 0.35964 0.36047 0.36326 0.36400 Eigenvalues --- 0.38969 0.40623 0.40710 0.42480 0.42791 Eigenvalues --- 0.43353 0.43760 0.46101 0.46238 0.46831 Eigenvalues --- 0.47061 0.47259 0.47388 0.47632 0.47952 Eigenvalues --- 0.48420 0.48740 0.49612 0.51657 0.52154 Eigenvalues --- 0.52769 0.53274 0.54057 0.56045 0.60102 Eigenvalues --- 0.64892 0.67114 1.31112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.16010082D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50396 0.49604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96768 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 0.00000 0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 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 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.100558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926450 6.673219 2 9 0 -1.990505 10.818679 2.821759 3 9 0 2.366499 9.377841 -0.055836 4 8 0 1.084622 8.418786 4.468693 5 7 0 1.126018 11.196779 5.089677 6 7 0 2.141859 10.917920 5.937904 7 7 0 2.704256 12.620418 4.567914 8 7 0 -0.492099 7.381574 6.489922 9 7 0 3.768861 4.254742 11.990743 10 6 0 3.060103 11.794869 5.586278 11 6 0 1.482595 12.211079 4.283785 12 6 0 -0.101948 10.427921 5.115418 13 6 0 -0.055164 9.191389 4.179112 14 6 0 -1.350963 8.338839 4.373506 15 6 0 -1.368152 7.117332 3.443826 16 6 0 -1.477973 7.879392 5.803051 17 6 0 -2.193709 7.228999 8.033992 18 6 0 -0.874369 7.013047 7.765470 19 6 0 2.985218 4.722714 11.279108 20 6 0 0.121155 6.430268 8.682394 21 6 0 -0.114476 6.371684 10.060251 22 6 0 0.818119 5.810344 10.914305 23 6 0 2.013878 5.302219 10.397594 24 6 0 2.264541 5.362471 9.024182 25 6 0 1.322720 5.922986 8.178264 26 6 0 0.069157 9.649632 2.729422 27 6 0 1.178338 9.295791 1.965429 28 6 0 1.282413 9.735488 0.657635 29 6 0 0.319160 10.525743 0.057531 30 6 0 -0.792649 10.886024 0.808266 31 6 0 -0.894022 10.445752 2.114494 32 1 0 4.017908 11.846079 6.084919 33 1 0 0.829166 12.615852 3.524572 34 1 0 0.914574 7.975118 5.322579 35 1 0 -2.207731 8.973997 4.140204 36 1 0 -2.743962 7.003294 8.934624 37 1 0 -1.027625 6.782453 10.475263 38 1 0 0.628731 5.771012 11.980546 39 1 0 3.191949 4.968429 8.625191 40 1 0 1.511648 5.964407 7.112855 41 1 0 1.953739 8.678755 2.398042 42 1 0 0.439326 10.848502 -0.969362 43 1 0 -1.581458 11.502764 0.394734 44 1 0 -0.929551 11.081275 4.840450 45 1 0 -0.240722 10.104600 6.146319 46 1 0 -0.485597 6.499237 3.616788 47 1 0 -2.258754 6.512943 3.627401 48 1 0 -1.376602 7.427119 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916670 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481300 3.872870 5.596752 2.846854 0.000000 6 N 5.975059 5.176547 6.192514 3.085774 1.352474 7 N 7.665007 5.323167 5.657513 4.504083 2.188566 8 N 2.551392 5.245410 7.416442 2.765361 4.374331 9 N 9.342164 12.661983 13.165592 9.006976 10.139093 10 C 7.252818 5.839876 6.177100 4.068102 2.084469 11 C 6.630482 4.017302 5.257455 3.817598 1.343657 12 C 4.117657 2.996700 5.825613 2.421327 1.449036 13 C 4.045110 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849176 15 C 3.697956 3.804505 5.595101 2.959771 5.056837 16 C 1.734686 4.217843 7.166022 2.939107 4.277233 17 C 1.718449 6.332020 9.531965 4.987425 5.952551 18 C 2.540095 6.337892 8.790239 4.084420 5.353973 19 C 8.187594 11.551855 12.269229 7.978406 9.147634 20 C 3.984893 7.619993 9.491387 4.757914 6.052850 21 C 4.699827 8.700058 10.841007 6.074042 7.037541 22 C 6.072424 9.922756 11.639095 6.958514 7.939445 23 C 6.758344 10.191157 11.225383 6.762275 7.981736 24 C 6.291583 9.292237 9.928762 5.611216 7.128514 25 C 4.977369 7.977306 8.990323 4.477346 6.114815 26 C 5.273266 2.370106 3.620679 2.360342 3.013540 27 C 6.427484 3.618570 2.346055 2.654101 3.657515 28 C 7.590124 4.070470 1.346178 4.036953 4.669350 29 C 7.835441 3.614045 2.349921 4.948086 5.140408 30 C 6.923293 2.343832 3.605760 4.796888 4.701949 31 C 5.609932 1.357046 4.059773 3.683188 3.673733 32 H 8.040564 6.914100 6.821160 4.791940 3.126520 33 H 6.811614 3.416771 5.066304 4.309522 2.133410 34 H 4.120414 4.772779 5.744830 0.977179 3.236982 35 H 2.847218 2.277792 6.220404 3.354960 4.117784 36 H 2.453749 7.245134 10.610544 6.050306 6.880819 37 H 4.423547 8.705997 11.364866 6.574044 7.288964 38 H 6.769142 10.780663 12.684776 7.977874 8.784664 39 H 7.115258 9.734633 9.771618 5.798471 7.453877 40 H 4.919225 7.364953 7.985765 3.632894 5.623138 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867059 4.503062 2.590630 5.991024 6.107765 43 H 7.359307 2.554553 4.506071 5.763337 5.428309 44 H 4.184211 2.295581 6.143228 3.359158 2.073842 45 H 3.537514 3.824179 6.767017 2.722671 2.043851 46 H 4.194066 4.642671 5.468911 2.622213 5.180117 47 H 3.433971 4.388664 6.570148 3.939312 5.960977 48 H 4.592926 3.472683 4.882121 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443895 6.430885 0.000000 9 N 9.147783 11.234602 7.628361 0.000000 10 C 1.317518 1.358390 5.736888 9.918317 0.000000 11 C 2.200682 1.319373 5.664854 11.310504 2.087643 12 C 2.439519 3.602997 3.364774 10.018053 3.476899 13 C 3.301692 4.418575 2.967521 10.000761 4.296873 14 C 4.615063 5.900383 2.476533 10.045632 5.733452 15 C 5.743264 6.937726 3.180565 10.374638 6.788145 16 C 4.728004 6.441578 1.300600 8.885655 5.997673 17 C 6.066208 8.066670 2.302805 7.749472 7.378416 18 C 5.261717 7.380618 1.381654 6.857168 6.564661 19 C 8.223156 10.367873 6.488265 1.157375 9.079058 20 C 5.635112 7.868882 2.467387 5.383664 6.855822 21 C 6.538582 8.783945 3.729575 4.825820 7.713969 22 C 7.252875 9.497963 4.874485 3.505066 8.320392 23 C 7.172260 9.381781 5.086604 2.591389 8.148488 24 C 6.356350 8.528157 4.254212 3.505784 7.336746 25 C 5.535302 7.732973 2.876030 4.827176 6.649504 26 C 4.024799 4.376000 4.427239 11.338637 4.659338 27 C 4.397754 4.489376 5.188990 11.516505 4.785079 28 C 5.478872 5.063077 6.534934 12.832004 5.629633 29 C 6.168859 5.515424 7.205525 13.915007 6.300039 30 C 5.909784 5.419541 6.682268 13.777846 6.204764 31 C 4.904894 4.867859 5.356780 12.554336 5.432174 32 H 2.098250 2.150949 6.358930 9.621288 1.081043 33 H 3.229598 2.145821 6.159278 12.256672 3.146701 34 H 3.247297 5.035007 1.921903 8.151844 4.389001 35 H 5.092101 6.132450 3.316681 10.937183 6.148051 36 H 6.940884 8.961211 3.345228 7.701380 8.237583 37 H 6.909077 9.105248 4.065548 5.629589 8.107775 38 H 8.080454 10.303847 5.830705 3.487061 9.115102 39 H 6.612159 8.674807 4.894370 3.488426 7.473464 40 H 5.129812 7.225062 2.532077 5.640190 6.222736 41 H 4.192836 4.561615 4.940473 10.718510 4.593371 42 H 7.114335 6.239473 8.278167 14.917365 7.123237 43 H 6.703124 6.085387 7.437891 14.684248 6.970047 44 H 3.265678 3.955729 4.074298 10.945470 4.121022 45 H 2.526187 4.182535 2.756106 9.189933 3.750481 46 H 5.640556 6.967687 3.005571 9.657188 6.670428 47 H 6.641359 7.925736 3.474135 10.553535 7.747657 48 H 6.090938 6.952289 4.187136 11.338851 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390307 1.551730 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897334 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976790 2.526440 1.506924 2.481681 17 C 7.238812 4.809017 4.825397 3.916775 4.665152 18 C 6.685577 4.390988 4.275305 3.672912 4.351013 19 C 10.357028 8.948243 8.923168 8.919987 9.277806 20 C 7.390470 5.362305 5.285303 4.937235 5.489325 21 C 8.367600 6.395670 6.522427 6.143099 6.775307 22 C 9.239845 7.469648 7.586628 7.340317 7.892786 23 C 9.240848 7.658389 7.620767 7.538756 7.942773 24 C 8.365778 6.821839 6.596692 6.599956 6.885955 25 C 7.398151 5.630732 5.345488 5.240335 5.575138 26 C 3.312833 2.515549 1.525465 2.537308 2.998128 27 C 3.737144 3.583752 2.536301 3.621044 3.662780 28 C 4.395178 4.718871 3.806042 4.763717 4.652214 29 C 4.696292 5.076329 4.348339 5.118545 5.092277 30 C 4.360245 4.386169 3.844252 4.417103 4.634697 31 C 3.670219 3.103747 2.557295 3.122662 3.615288 32 H 3.131313 4.463667 5.222011 6.637353 7.638460 33 H 1.080377 2.860910 3.596861 4.875089 5.921863 34 H 4.398307 2.663170 1.930602 2.483081 3.078368 35 H 4.910990 2.738477 2.163866 1.091745 2.153379 36 H 8.161808 5.770150 5.884920 4.952566 5.661689 37 H 8.608460 6.547844 6.811033 6.305420 7.047639 38 H 10.071925 8.327705 8.545704 8.269218 8.869933 39 H 8.615432 7.278346 6.938642 7.076337 7.229029 40 H 6.857506 5.149408 4.634130 4.619145 4.804609 41 H 4.031788 3.830086 2.733258 3.865108 3.816631 42 H 5.526352 6.123268 5.431144 6.168451 6.055149 43 H 5.001484 5.062519 4.689728 5.088632 5.345510 44 H 2.721173 1.089682 2.184854 2.813642 4.225610 45 H 3.297895 1.089290 2.176761 2.737410 4.183102 46 H 6.078141 4.222278 2.783732 2.169244 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883811 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289561 6.767930 27 C 4.877449 7.243604 6.562393 10.531974 7.378786 28 C 6.127000 8.530918 7.911050 11.867735 8.756127 29 C 6.576006 8.989270 8.554290 12.911499 9.549889 30 C 5.870040 8.218754 7.962996 12.723883 9.093442 31 C 4.531297 6.861279 6.611912 11.480062 7.764793 32 H 6.783713 7.981260 7.079324 8.876282 7.159789 33 H 5.740070 7.647930 7.230399 11.273110 8.084915 34 H 2.442191 4.191644 3.177045 7.095487 3.782120 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723902 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148010 41 H 4.899970 7.146122 6.291428 9.776888 6.921498 42 H 7.639190 10.054554 9.629839 13.929532 10.619718 43 H 6.510716 8.774861 8.659405 13.612245 9.864807 44 H 3.388129 5.161089 5.010915 9.859667 6.123429 45 H 2.569080 3.955572 3.546950 8.106597 4.479213 46 H 2.769365 4.791857 4.198418 8.597310 5.102281 47 H 2.685192 4.464865 4.392066 9.447370 5.587822 48 H 3.436920 5.698829 5.407264 10.257766 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032416 9.071570 9.026782 7.926125 6.719315 27 C 8.703328 9.610437 9.367398 8.153333 7.070784 28 C 10.083435 10.991889 10.726402 9.491415 8.431884 29 C 10.839680 11.847088 11.707868 10.528282 9.388228 30 C 10.316899 11.423184 11.445989 10.361338 9.133641 31 C 8.963302 10.092330 10.174554 9.141119 7.882808 32 H 7.927728 8.366106 8.089339 7.331490 6.835874 33 H 9.088190 10.046055 10.105998 9.215072 8.166695 34 H 5.106416 5.996912 5.840259 4.727600 3.540165 35 H 6.797110 8.065539 8.393977 7.543048 6.170793 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264958 9.057823 8.683169 7.416203 6.434549 42 H 11.916415 12.913097 12.745514 11.545512 10.426896 43 H 11.040935 12.199303 12.305706 11.267754 10.007573 44 H 7.077494 8.229750 8.540674 7.772423 6.543827 45 H 5.410126 6.503497 6.798486 6.086561 4.905003 46 H 6.455402 7.444999 7.325268 6.172148 4.940561 47 H 6.782289 7.941018 8.096712 7.135057 5.821114 48 H 7.837362 8.942386 8.944921 7.837936 6.554821 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628177 5.615810 6.433734 7.193985 7.204598 33 H 3.163596 3.684516 4.089164 4.080323 3.605678 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045921 4.093912 36 H 7.308985 8.319234 9.601308 10.029613 9.215253 37 H 8.331968 9.143327 10.509164 11.151466 10.504539 38 H 10.046895 10.631496 12.014686 12.839843 12.369458 39 H 8.150189 8.193480 9.479089 10.608556 10.582970 40 H 5.905603 6.140457 7.479537 8.485601 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987091 4.919337 4.974355 4.039229 45 H 3.460955 4.488624 5.708051 6.128962 5.423104 46 H 3.319662 3.649162 4.728188 5.434031 5.217851 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672065 3.194739 3.927614 4.237058 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469331 0.000000 33 H 3.109185 4.161250 0.000000 34 H 4.434733 5.019580 4.977603 0.000000 35 H 2.827614 7.126665 4.781721 3.484904 0.000000 36 H 7.860468 8.791830 8.575354 5.232226 5.211302 37 H 9.129079 8.388852 9.262199 5.634247 6.806503 38 H 11.023200 9.118738 10.880969 7.019139 8.931718 39 H 9.438506 7.378161 9.491161 5.013368 8.081846 40 H 7.131151 6.475497 7.588364 2.757634 5.632767 41 H 3.363394 5.280700 4.246701 3.182434 4.521077 42 H 3.383813 7.972721 4.844682 6.933305 6.052136 43 H 2.132467 7.990555 4.104383 6.554244 4.562393 44 H 2.799284 5.158583 2.679468 3.644373 2.562169 45 H 4.098634 4.601353 3.784786 2.558896 3.028512 46 H 4.242485 7.413633 6.257003 2.654888 3.060090 47 H 4.429262 8.595244 6.840418 3.883503 2.514429 48 H 3.070038 7.888269 5.749660 3.755758 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816235 10.101237 7.353710 5.458259 42 H 11.090891 12.233730 13.911034 11.584801 9.504025 43 H 9.722467 11.144736 13.113693 11.542243 9.239798 44 H 6.056754 7.088061 9.033720 8.287214 6.107832 45 H 4.864046 5.513224 7.319435 6.656447 4.598499 46 H 5.799454 6.885687 8.469031 6.399361 4.061714 47 H 5.351867 6.962868 8.869220 7.554707 5.163838 48 H 6.692005 8.110931 9.929667 8.105591 5.719776 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973435 4.512984 0.000000 45 H 4.571463 7.186708 6.069034 1.770218 0.000000 46 H 3.490845 6.387829 6.051267 4.763352 4.411025 47 H 4.893584 6.870730 5.983910 4.909982 4.828810 48 H 3.557775 5.132192 4.545770 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593471356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000014 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3607 3353. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000083 0.000000633 0.000000195 2 9 0.000000378 0.000001066 0.000000618 3 9 -0.000000265 0.000000426 -0.000000075 4 8 -0.000000045 -0.000000099 -0.000000036 5 7 0.000000522 -0.000000076 0.000000421 6 7 0.000000641 -0.000000423 0.000000347 7 7 0.000001106 -0.000000506 0.000000564 8 7 -0.000000242 0.000000138 -0.000000199 9 7 -0.000000507 -0.000001995 -0.000001105 10 6 0.000000916 -0.000000706 0.000000223 11 6 0.000000795 -0.000000239 0.000000504 12 6 0.000000480 0.000000102 0.000000332 13 6 -0.000000102 0.000000423 0.000000115 14 6 -0.000000106 0.000000677 0.000000155 15 6 -0.000000602 0.000000795 -0.000000071 16 6 -0.000000009 0.000000321 0.000000108 17 6 -0.000000125 0.000000168 -0.000000014 18 6 -0.000000168 -0.000000086 -0.000000113 19 6 -0.000000400 -0.000001743 -0.000000881 20 6 -0.000000231 -0.000000522 -0.000000355 21 6 -0.000000116 -0.000000696 -0.000000312 22 6 -0.000000174 -0.000001076 -0.000000552 23 6 -0.000000373 -0.000001280 -0.000000725 24 6 -0.000000512 -0.000001106 -0.000000744 25 6 -0.000000392 -0.000000758 -0.000000547 26 6 0.000000042 0.000000521 0.000000214 27 6 -0.000000115 0.000000369 0.000000073 28 6 -0.000000230 0.000000622 0.000000176 29 6 0.000000050 0.000000951 0.000000312 30 6 0.000000180 0.000001095 0.000000542 31 6 0.000000136 0.000000907 0.000000472 32 1 0.000000910 -0.000001048 0.000000238 33 1 0.000000874 0.000000246 0.000000631 34 1 -0.000000121 -0.000000114 -0.000000144 35 1 -0.000000018 0.000000904 0.000000329 36 1 -0.000000057 0.000000175 0.000000032 37 1 0.000000022 -0.000000514 -0.000000168 38 1 -0.000000095 -0.000001208 -0.000000502 39 1 -0.000000609 -0.000001295 -0.000000900 40 1 -0.000000496 -0.000000595 -0.000000568 41 1 -0.000000259 0.000000128 -0.000000136 42 1 -0.000000019 0.000001100 0.000000405 43 1 0.000000279 0.000001386 0.000000702 44 1 0.000000599 0.000000461 0.000000556 45 1 0.000000487 -0.000000011 0.000000310 46 1 -0.000000691 0.000000534 -0.000000278 47 1 -0.000000686 0.000000984 -0.000000107 48 1 -0.000000568 0.000000963 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000036 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 72 DE= -5.00D-12 DEPred=-2.10D-11 R= 2.38D-01 Trust test= 2.38D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00282 0.00314 0.00420 0.00780 Eigenvalues --- 0.00914 0.01027 0.01418 0.01563 0.01644 Eigenvalues --- 0.01820 0.01907 0.02065 0.02121 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02270 Eigenvalues --- 0.02291 0.02297 0.02305 0.02340 0.02477 Eigenvalues --- 0.02514 0.02555 0.03004 0.03255 0.04377 Eigenvalues --- 0.04725 0.04957 0.05189 0.05434 0.05527 Eigenvalues --- 0.05608 0.05997 0.06717 0.06812 0.07111 Eigenvalues --- 0.07339 0.08447 0.08551 0.09533 0.12779 Eigenvalues --- 0.15127 0.15705 0.15824 0.15991 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16024 0.16107 0.16225 0.17276 0.17494 Eigenvalues --- 0.18826 0.19459 0.21150 0.22034 0.22186 Eigenvalues --- 0.22734 0.23069 0.23280 0.23425 0.23754 Eigenvalues --- 0.24166 0.24557 0.24831 0.24982 0.25002 Eigenvalues --- 0.25205 0.25478 0.25734 0.25889 0.26659 Eigenvalues --- 0.27892 0.29279 0.29576 0.30259 0.30689 Eigenvalues --- 0.32402 0.33243 0.34083 0.34553 0.34648 Eigenvalues --- 0.34711 0.34860 0.34960 0.35089 0.35501 Eigenvalues --- 0.35533 0.35571 0.35599 0.35603 0.35744 Eigenvalues --- 0.35815 0.35966 0.36039 0.36312 0.36390 Eigenvalues --- 0.38806 0.40490 0.40804 0.42473 0.42765 Eigenvalues --- 0.43247 0.43610 0.46067 0.46138 0.46840 Eigenvalues --- 0.46992 0.47262 0.47450 0.47620 0.47849 Eigenvalues --- 0.48363 0.48707 0.49656 0.51650 0.52130 Eigenvalues --- 0.52752 0.53257 0.54078 0.55955 0.60007 Eigenvalues --- 0.64531 0.67048 1.31003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.46341999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25628911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 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 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.536575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977892 7.926418 6.673208 2 9 0 -1.990511 10.818685 2.821759 3 9 0 2.366490 9.377841 -0.055838 4 8 0 1.084615 8.418792 4.468693 5 7 0 1.126020 11.196769 5.089690 6 7 0 2.141834 10.917916 5.937952 7 7 0 2.704298 12.620365 4.567930 8 7 0 -0.492101 7.381581 6.489919 9 7 0 3.768880 4.254783 11.990742 10 6 0 3.060103 11.794839 5.586327 11 6 0 1.482637 12.211039 4.283778 12 6 0 -0.101956 10.427926 5.115416 13 6 0 -0.055172 9.191393 4.179111 14 6 0 -1.350971 8.338843 4.373505 15 6 0 -1.368163 7.117340 3.443819 16 6 0 -1.477978 7.879389 5.803047 17 6 0 -2.193716 7.228970 8.033981 18 6 0 -0.874371 7.013041 7.765464 19 6 0 2.985234 4.722746 11.279106 20 6 0 0.121157 6.430271 8.682389 21 6 0 -0.114471 6.371692 10.060246 22 6 0 0.818128 5.810361 10.914302 23 6 0 2.013889 5.302241 10.397591 24 6 0 2.264550 5.362488 9.024178 25 6 0 1.322724 5.922993 8.178260 26 6 0 0.069149 9.649635 2.729421 27 6 0 1.178329 9.295792 1.965427 28 6 0 1.282405 9.735490 0.657633 29 6 0 0.319154 10.525748 0.057530 30 6 0 -0.792655 10.886030 0.808266 31 6 0 -0.894028 10.445757 2.114493 32 1 0 4.017895 11.846046 6.084992 33 1 0 0.829237 12.615803 3.524537 34 1 0 0.914568 7.975127 5.322581 35 1 0 -2.207739 8.974003 4.140207 36 1 0 -2.743969 7.003251 8.934608 37 1 0 -1.027622 6.782459 10.475258 38 1 0 0.628742 5.771034 11.980543 39 1 0 3.191960 4.968449 8.625188 40 1 0 1.511651 5.964411 7.112850 41 1 0 1.953730 8.678755 2.398040 42 1 0 0.439320 10.848507 -0.969362 43 1 0 -1.581463 11.502772 0.394734 44 1 0 -0.929549 11.081288 4.840440 45 1 0 -0.240743 10.104606 6.146315 46 1 0 -0.485607 6.499245 3.616775 47 1 0 -2.258764 6.512950 3.627395 48 1 0 -1.376617 7.427132 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916685 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481316 3.872883 5.596760 2.846842 0.000000 6 N 5.975052 5.176560 6.192562 3.085782 1.352474 7 N 7.665026 5.323194 5.657500 4.504047 2.188566 8 N 2.551392 5.245409 7.416437 2.765356 4.374313 9 N 9.342163 12.661977 13.165581 9.006968 10.139053 10 C 7.252819 5.839899 6.177135 4.068089 2.084470 11 C 6.630511 4.017326 5.257421 3.817559 1.343656 12 C 4.117678 2.996697 5.825613 2.421326 1.449036 13 C 4.045118 2.869846 4.882008 1.407084 2.499180 14 C 2.847034 2.994418 5.875212 2.438757 3.849175 15 C 3.697944 3.804502 5.595096 2.959775 5.056836 16 C 1.734686 4.217847 7.166019 2.939106 4.277230 17 C 1.718449 6.332030 9.531962 4.987425 5.952556 18 C 2.540095 6.337895 8.790235 4.084417 5.353963 19 C 8.187593 11.551850 12.269219 7.978398 9.147597 20 C 3.984893 7.619994 9.491380 4.757909 6.052829 21 C 4.699828 8.700056 10.841000 6.074034 7.037515 22 C 6.072425 9.922752 11.639086 6.958506 7.939414 23 C 6.758344 10.191153 11.225374 6.762268 7.981703 24 C 6.291582 9.292235 9.928754 5.611211 7.128484 25 C 4.977368 7.977307 8.990317 4.477342 6.114791 26 C 5.273272 2.370106 3.620679 2.360342 3.013548 27 C 6.427485 3.618570 2.346055 2.654101 3.657522 28 C 7.590126 4.070470 1.346177 4.036953 4.669360 29 C 7.835447 3.614045 2.349921 4.948086 5.140421 30 C 6.923302 2.343832 3.605760 4.796888 4.701964 31 C 5.609941 1.357046 4.059773 3.683188 3.673746 32 H 8.040555 6.914123 6.821215 4.791933 3.126520 33 H 6.811658 3.416797 5.066224 4.309472 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236963 35 H 2.847220 2.277794 6.220406 3.354960 4.117785 36 H 2.453750 7.245148 10.610542 6.050307 6.880829 37 H 4.423548 8.705994 11.364858 6.574036 7.288940 38 H 6.769143 10.780658 12.684767 7.977865 8.784631 39 H 7.115257 9.734631 9.771610 5.798466 7.453846 40 H 4.919223 7.364956 7.985759 3.632893 5.623118 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867064 4.503062 2.590630 5.991024 6.107778 43 H 7.359318 2.554553 4.506071 5.763337 5.428325 44 H 4.184251 2.295577 6.143220 3.359158 2.073844 45 H 3.537528 3.824170 6.767020 2.722675 2.043849 46 H 4.194055 4.642666 5.468900 2.622217 5.180111 47 H 3.433951 4.388663 6.570143 3.939315 5.960976 48 H 4.592915 3.472676 4.882120 3.366126 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443865 6.430852 0.000000 9 N 9.147726 11.234520 7.628360 0.000000 10 C 1.317518 1.358390 5.736852 9.918233 0.000000 11 C 2.200681 1.319373 5.664831 11.310447 2.087643 12 C 2.439518 3.602998 3.364771 10.018042 3.476899 13 C 3.301702 4.418564 2.967518 10.000754 4.296874 14 C 4.615062 5.900376 2.476534 10.045633 5.733448 15 C 5.743271 6.937713 3.180572 10.374649 6.788143 16 C 4.727989 6.441569 1.300600 8.885655 5.997658 17 C 6.066189 8.066672 2.302805 7.749471 7.378400 18 C 5.261686 7.380595 1.381654 6.857168 6.564626 19 C 8.223101 10.367796 6.488264 1.157375 9.078978 20 C 5.635071 7.868840 2.467387 5.383664 6.855771 21 C 6.538530 8.783901 3.729573 4.825820 7.713910 22 C 7.252818 9.497907 4.874484 3.505066 8.320321 23 C 7.172207 9.381713 5.086603 2.591389 8.148414 24 C 6.356307 8.528089 4.254213 3.505784 7.336680 25 C 5.535266 7.732917 2.876032 4.827176 6.649449 26 C 4.024827 4.375999 4.427236 11.338629 4.659358 27 C 4.397793 4.489364 5.188985 11.516496 4.785104 28 C 5.478916 5.063073 6.534930 12.831994 5.629667 29 C 6.168899 5.515437 7.205522 13.914998 6.300078 30 C 5.909816 5.419564 6.682266 13.777838 6.204800 31 C 4.904919 4.867877 5.356778 12.554329 5.432201 32 H 2.098250 2.150949 6.358889 9.621183 1.081043 33 H 3.229598 2.145821 6.159261 12.256622 3.146701 34 H 3.247287 5.034965 1.921898 8.151836 4.388973 35 H 5.092098 6.132456 3.316680 10.937180 6.148052 36 H 6.940866 8.961220 3.345228 7.701379 8.237570 37 H 6.909023 9.105213 4.065545 5.629589 8.107718 38 H 8.080392 10.303790 5.830703 3.487061 9.115028 39 H 6.612121 8.674731 4.894372 3.488426 7.473396 40 H 5.129788 7.225008 2.532081 5.640190 6.222689 41 H 4.192875 4.561586 4.940467 10.718499 4.593388 42 H 7.114377 6.239488 8.278164 14.917355 7.123279 43 H 6.703153 6.085419 7.437890 14.684241 6.970084 44 H 3.265672 3.955738 4.074307 10.945467 4.121023 45 H 2.526175 4.182537 2.756104 9.189931 3.750475 46 H 5.640564 6.967661 3.005581 9.657204 6.670421 47 H 6.641360 7.925725 3.474142 10.553549 7.747652 48 H 6.090954 6.952281 4.187142 11.338863 6.994986 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390291 1.551731 0.000000 14 C 4.799093 2.544551 1.563242 0.000000 15 C 5.897319 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976796 2.526440 1.506924 2.481680 17 C 7.238826 4.809033 4.825401 3.916775 4.665146 18 C 6.685567 4.390993 4.275305 3.672913 4.351015 19 C 10.356976 8.948234 8.923162 8.919987 9.277817 20 C 7.390445 5.362305 5.285300 4.937235 5.489331 21 C 8.367575 6.395665 6.522422 6.143097 6.775312 22 C 9.239810 7.469641 7.586622 7.340316 7.892793 23 C 9.240802 7.658382 7.620762 7.538756 7.942783 24 C 8.365730 6.821835 6.596689 6.599958 6.885966 25 C 7.398113 5.630732 5.345487 5.240337 5.575147 26 C 3.312819 2.515549 1.525465 2.537307 2.998124 27 C 3.737114 3.583753 2.536301 3.621043 3.662775 28 C 4.395153 4.718871 3.806042 4.763716 4.652209 29 C 4.696283 5.076328 4.348339 5.118545 5.092272 30 C 4.360251 4.386167 3.844251 4.417104 4.634693 31 C 3.670226 3.103745 2.557294 3.122662 3.615283 32 H 3.131313 4.463666 5.222015 6.637348 7.638461 33 H 1.080377 2.860913 3.596836 4.875083 5.921839 34 H 4.398269 2.663168 1.930602 2.483084 3.078378 35 H 4.910997 2.738475 2.163866 1.091745 2.153379 36 H 8.161830 5.770170 5.884926 4.952567 5.661681 37 H 8.608444 6.547839 6.811027 6.305417 7.047642 38 H 10.071891 8.327697 8.545697 8.269216 8.869940 39 H 8.615377 7.278342 6.938640 7.076340 7.229041 40 H 6.857467 5.149411 4.634131 4.619150 4.804619 41 H 4.031745 3.830088 2.733258 3.865106 3.816627 42 H 5.526345 6.123266 5.431144 6.168451 6.055144 43 H 5.001501 5.062516 4.689727 5.088633 5.345506 44 H 2.721186 1.089682 2.184856 2.813651 4.225615 45 H 3.297900 1.089290 2.176761 2.737404 4.183100 46 H 6.078114 4.222280 2.783731 2.169244 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883797 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289553 6.767927 27 C 4.877448 7.243603 6.562390 10.531965 7.378780 28 C 6.126998 8.530918 7.911047 11.867726 8.756122 29 C 6.576007 8.989273 8.554289 12.911490 9.549886 30 C 5.870042 8.218760 7.962997 12.723876 9.093440 31 C 4.531300 6.861286 6.611914 11.480055 7.764791 32 H 6.783693 7.981232 7.079279 8.876183 7.159724 33 H 5.740076 7.647960 7.230400 11.273066 8.084900 34 H 2.442190 4.191643 3.177041 7.095480 3.782114 35 H 2.120322 4.266944 4.331943 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742076 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184365 5.870688 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686751 4.590302 2.148011 41 H 4.899967 7.146118 6.291422 9.776878 6.921491 42 H 7.639190 10.054557 9.629838 13.929523 10.619714 43 H 6.510719 8.774869 8.659407 13.612238 9.864806 44 H 3.388148 5.161122 5.010933 9.859666 6.123440 45 H 2.569081 3.955587 3.546957 8.106595 4.479216 46 H 2.769365 4.791852 4.198422 8.597325 5.102290 47 H 2.685190 4.464854 4.392067 9.447382 5.587828 48 H 3.436919 5.698824 5.407266 10.257777 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071564 9.026775 7.926120 6.719312 27 C 8.703321 9.610429 9.367390 8.153326 7.070779 28 C 10.083429 10.991881 10.726394 9.491408 8.431879 29 C 10.839674 11.847082 11.707861 10.528276 9.388224 30 C 10.316895 11.423178 11.445983 10.361334 9.133639 31 C 8.963298 10.092325 10.174549 9.141116 7.882807 32 H 7.927651 8.366017 8.089248 7.331409 6.835808 33 H 9.088179 10.046034 10.105961 9.215029 8.166662 34 H 5.106408 5.996904 5.840252 4.727595 3.540162 35 H 6.797106 8.065535 8.393975 7.543048 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264950 9.057814 8.683160 7.416194 6.434542 42 H 11.916410 12.913090 12.745507 11.545507 10.426892 43 H 11.040932 12.199299 12.305701 11.267751 10.007572 44 H 7.077502 8.229754 8.540676 7.772427 6.543835 45 H 5.410124 6.503495 6.798486 6.086565 4.905009 46 H 6.455411 7.445011 7.325282 6.172162 4.940574 47 H 6.782295 7.941027 8.096723 7.135069 5.821123 48 H 7.837367 8.942393 8.944931 7.837948 6.554831 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628204 5.615847 6.433784 7.194037 7.204642 33 H 3.163557 3.684448 4.089096 4.080276 3.605659 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762430 4.037162 4.988917 5.045924 4.093916 36 H 7.308990 8.319234 9.601309 10.029617 9.215261 37 H 8.331962 9.143319 10.509157 11.151460 10.504534 38 H 10.046887 10.631487 12.014677 12.839836 12.369451 39 H 8.150185 8.193474 9.479082 10.608550 10.582966 40 H 5.905602 6.140453 7.479533 8.485598 8.323457 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974345 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319655 3.649152 4.728178 5.434022 5.217843 47 H 4.008033 4.724400 5.634192 5.957528 5.405626 48 H 2.672062 3.194737 3.927611 4.237053 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469363 0.000000 33 H 3.109174 4.161250 0.000000 34 H 4.434734 5.019554 4.977562 0.000000 35 H 2.827617 7.126664 4.781734 3.484905 0.000000 36 H 7.860477 8.791802 8.575395 5.232225 5.211303 37 H 9.129074 8.388778 9.262200 5.634238 6.806497 38 H 11.023194 9.118643 10.880951 7.019130 8.931713 39 H 9.438503 7.378082 9.491107 5.013365 8.081847 40 H 7.131152 6.475444 7.588326 2.757634 5.632771 41 H 3.363394 5.280732 4.246626 3.182434 4.521077 42 H 3.383813 7.972778 4.844636 6.933305 6.052139 43 H 2.132467 7.990599 4.104385 6.554245 4.562397 44 H 2.799277 5.158582 2.679489 3.644375 2.562176 45 H 4.098629 4.601345 3.784797 2.558899 3.028499 46 H 4.242478 7.413630 6.256965 2.654899 3.060090 47 H 4.429260 8.595240 6.840405 3.883510 2.514431 48 H 3.070032 7.888282 5.749632 3.755769 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816226 10.101227 7.353703 5.458253 42 H 11.090895 12.233724 13.911026 11.584796 9.504022 43 H 9.722477 11.144732 13.113687 11.542240 9.239799 44 H 6.056791 7.088069 9.033723 8.287216 6.107842 45 H 4.864064 5.513219 7.319430 6.656452 4.598509 46 H 5.799446 6.885694 8.469042 6.399377 4.061727 47 H 5.351853 6.962871 8.869228 7.554721 5.163848 48 H 6.691997 8.110932 9.929674 8.105605 5.719787 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973424 4.512974 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490837 6.387819 6.051259 4.763357 4.411028 47 H 4.893580 6.870727 5.983908 4.909990 4.828806 48 H 3.557776 5.132187 4.545764 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600482059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000022 -0.000004 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000016 0.000000702 0.000000273 2 9 0.000000354 0.000001040 0.000000584 3 9 -0.000000252 0.000000435 -0.000000075 4 8 -0.000000073 -0.000000041 -0.000000162 5 7 0.000000669 0.000000242 0.000000101 6 7 0.000001145 -0.000000993 0.000000340 7 7 0.000000481 -0.000000376 0.000000451 8 7 -0.000000273 -0.000000065 -0.000000129 9 7 -0.000000604 -0.000002009 -0.000001168 10 6 0.000000759 -0.000000798 0.000000356 11 6 0.000000990 0.000000138 0.000000579 12 6 0.000000286 -0.000000111 0.000000345 13 6 0.000000087 0.000000380 0.000000197 14 6 -0.000000137 0.000000551 0.000000161 15 6 -0.000000538 0.000000835 -0.000000064 16 6 -0.000000090 0.000000416 0.000000011 17 6 -0.000000073 0.000000298 -0.000000022 18 6 -0.000000174 -0.000000153 -0.000000046 19 6 -0.000000157 -0.000001814 -0.000000689 20 6 -0.000000229 -0.000000478 -0.000000337 21 6 -0.000000124 -0.000000688 -0.000000427 22 6 -0.000000281 -0.000001038 -0.000000528 23 6 -0.000000456 -0.000001272 -0.000000767 24 6 -0.000000484 -0.000001103 -0.000000857 25 6 -0.000000418 -0.000000693 -0.000000532 26 6 0.000000024 0.000000573 0.000000297 27 6 0.000000012 0.000000370 -0.000000054 28 6 -0.000000259 0.000000614 0.000000242 29 6 0.000000014 0.000000963 0.000000319 30 6 0.000000231 0.000001085 0.000000460 31 6 0.000000082 0.000000983 0.000000478 32 1 0.000000944 -0.000001073 0.000000217 33 1 0.000000912 0.000000182 0.000000830 34 1 -0.000000208 -0.000000140 -0.000000154 35 1 -0.000000031 0.000000916 0.000000309 36 1 -0.000000051 0.000000221 0.000000027 37 1 0.000000036 -0.000000545 -0.000000157 38 1 -0.000000095 -0.000001236 -0.000000481 39 1 -0.000000597 -0.000001311 -0.000000891 40 1 -0.000000490 -0.000000596 -0.000000548 41 1 -0.000000255 0.000000129 -0.000000128 42 1 -0.000000026 0.000001093 0.000000419 43 1 0.000000282 0.000001370 0.000000706 44 1 0.000000594 0.000000444 0.000000513 45 1 0.000000463 0.000000082 0.000000425 46 1 -0.000000698 0.000000532 -0.000000274 47 1 -0.000000703 0.000000978 -0.000000108 48 1 -0.000000575 0.000000963 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000603 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 0.000000112 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= 6.37D-12 DEPred=-1.54D-11 R=-4.14D-01 Trust test=-4.14D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00300 0.00378 0.00426 0.00790 Eigenvalues --- 0.00906 0.01024 0.01443 0.01562 0.01645 Eigenvalues --- 0.01820 0.01906 0.02057 0.02119 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02231 Eigenvalues --- 0.02239 0.02243 0.02262 0.02264 0.02270 Eigenvalues --- 0.02290 0.02298 0.02304 0.02340 0.02472 Eigenvalues --- 0.02518 0.02564 0.03007 0.03260 0.04405 Eigenvalues --- 0.04739 0.04939 0.05224 0.05381 0.05530 Eigenvalues --- 0.05605 0.06012 0.06743 0.06905 0.07160 Eigenvalues --- 0.07435 0.08482 0.08549 0.09529 0.12677 Eigenvalues --- 0.15117 0.15716 0.15826 0.15992 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16022 0.16099 0.16215 0.17317 0.17447 Eigenvalues --- 0.18840 0.19503 0.21196 0.22034 0.22246 Eigenvalues --- 0.22793 0.23059 0.23313 0.23499 0.23753 Eigenvalues --- 0.24171 0.24553 0.24840 0.24988 0.25001 Eigenvalues --- 0.25195 0.25761 0.25772 0.25918 0.27159 Eigenvalues --- 0.27765 0.29239 0.29555 0.30269 0.30551 Eigenvalues --- 0.32508 0.33256 0.34127 0.34540 0.34651 Eigenvalues --- 0.34716 0.34848 0.34979 0.35089 0.35494 Eigenvalues --- 0.35532 0.35569 0.35597 0.35605 0.35747 Eigenvalues --- 0.35814 0.35954 0.36044 0.36331 0.36400 Eigenvalues --- 0.38981 0.40569 0.40769 0.42450 0.42779 Eigenvalues --- 0.43279 0.43649 0.46068 0.46161 0.46828 Eigenvalues --- 0.46901 0.47252 0.47352 0.47638 0.47798 Eigenvalues --- 0.48402 0.48726 0.49463 0.51597 0.52258 Eigenvalues --- 0.52764 0.53196 0.54059 0.56011 0.60014 Eigenvalues --- 0.64656 0.67114 1.31086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.24345703D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25144 0.74856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27808 0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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 0.000019 0.000004 NO Predicted change in Energy=-5.643021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926440 6.673216 2 9 0 -1.990506 10.818681 2.821760 3 9 0 2.366496 9.377841 -0.055837 4 8 0 1.084621 8.418787 4.468693 5 7 0 1.126019 11.196777 5.089680 6 7 0 2.141854 10.917919 5.937915 7 7 0 2.704267 12.620404 4.567916 8 7 0 -0.492099 7.381576 6.489921 9 7 0 3.768865 4.254754 11.990743 10 6 0 3.060104 11.794861 5.586288 11 6 0 1.482605 12.211069 4.283782 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055166 9.191390 4.179112 14 6 0 -1.350965 8.338840 4.373506 15 6 0 -1.368156 7.117334 3.443824 16 6 0 -1.477974 7.879391 5.803050 17 6 0 -2.193712 7.228990 8.033989 18 6 0 -0.874370 7.013045 7.765469 19 6 0 2.985222 4.722723 11.279108 20 6 0 0.121155 6.430269 8.682393 21 6 0 -0.114475 6.371685 10.060250 22 6 0 0.818120 5.810347 10.914305 23 6 0 2.013880 5.302225 10.397593 24 6 0 2.264544 5.362476 9.024182 25 6 0 1.322721 5.922989 8.178264 26 6 0 0.069155 9.649632 2.729422 27 6 0 1.178336 9.295791 1.965428 28 6 0 1.282411 9.735488 0.657634 29 6 0 0.319159 10.525745 0.057531 30 6 0 -0.792650 10.886026 0.808267 31 6 0 -0.894023 10.445753 2.114494 32 1 0 4.017906 11.846071 6.084933 33 1 0 0.829183 12.615840 3.524564 34 1 0 0.914573 7.975120 5.322580 35 1 0 -2.207733 8.973999 4.140206 36 1 0 -2.743964 7.003281 8.934619 37 1 0 -1.027626 6.782453 10.475262 38 1 0 0.628732 5.771017 11.980545 39 1 0 3.191953 4.968436 8.625191 40 1 0 1.511650 5.964410 7.112855 41 1 0 1.953737 8.678754 2.398042 42 1 0 0.439325 10.848504 -0.969361 43 1 0 -1.581459 11.502767 0.394735 44 1 0 -0.929551 11.081278 4.840449 45 1 0 -0.240726 10.104601 6.146319 46 1 0 -0.485600 6.499239 3.616784 47 1 0 -2.258757 6.512946 3.627399 48 1 0 -1.376606 7.427123 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481305 3.872872 5.596754 2.846852 0.000000 6 N 5.975059 5.176550 6.192525 3.085776 1.352474 7 N 7.665013 5.323172 5.657508 4.504074 2.188566 8 N 2.551392 5.245409 7.416441 2.765360 4.374327 9 N 9.342164 12.661981 13.165590 9.006974 10.139083 10 C 7.252821 5.839881 6.177107 4.068099 2.084469 11 C 6.630490 4.017306 5.257446 3.817589 1.343656 12 C 4.117663 2.996699 5.825613 2.421326 1.449036 13 C 4.045113 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849176 15 C 3.697952 3.804504 5.595100 2.959772 5.056837 16 C 1.734686 4.217844 7.166021 2.939107 4.277233 17 C 1.718449 6.332022 9.531964 4.987426 5.952554 18 C 2.540095 6.337893 8.790239 4.084420 5.353972 19 C 8.187594 11.551853 12.269227 7.978404 9.147625 20 C 3.984893 7.619993 9.491385 4.757913 6.052845 21 C 4.699827 8.700058 10.841006 6.074040 7.037535 22 C 6.072424 9.922755 11.639093 6.958512 7.939438 23 C 6.758344 10.191155 11.225381 6.762273 7.981728 24 C 6.291582 9.292236 9.928760 5.611215 7.128507 25 C 4.977369 7.977306 8.990322 4.477345 6.114809 26 C 5.273267 2.370106 3.620679 2.360342 3.013542 27 C 6.427484 3.618570 2.346055 2.654101 3.657517 28 C 7.590125 4.070470 1.346178 4.036953 4.669352 29 C 7.835443 3.614045 2.349921 4.948086 5.140411 30 C 6.923296 2.343832 3.605760 4.796888 4.701952 31 C 5.609934 1.357046 4.059773 3.683189 3.673736 32 H 8.040564 6.914105 6.821171 4.791938 3.126520 33 H 6.811626 3.416776 5.066285 4.309511 2.133411 34 H 4.120414 4.772779 5.744830 0.977179 3.236978 35 H 2.847218 2.277793 6.220405 3.354960 4.117784 36 H 2.453749 7.245138 10.610544 6.050307 6.880823 37 H 4.423547 8.705996 11.364864 6.574043 7.288960 38 H 6.769142 10.780662 12.684774 7.977872 8.784657 39 H 7.115258 9.734632 9.771616 5.798469 7.453868 40 H 4.919224 7.364954 7.985763 3.632893 5.623132 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867060 4.503062 2.590631 5.991024 6.107768 43 H 7.359310 2.554553 4.506071 5.763337 5.428312 44 H 4.184221 2.295580 6.143227 3.359158 2.073842 45 H 3.537519 3.824177 6.767017 2.722671 2.043851 46 H 4.194062 4.642670 5.468908 2.622215 5.180116 47 H 3.433964 4.388664 6.570147 3.939313 5.960977 48 H 4.592922 3.472681 4.882121 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443888 6.430877 0.000000 9 N 9.147769 11.234583 7.628361 0.000000 10 C 1.317518 1.358390 5.736880 9.918297 0.000000 11 C 2.200682 1.319373 5.664848 11.310490 2.087643 12 C 2.439519 3.602997 3.364773 10.018049 3.476899 13 C 3.301695 4.418572 2.967520 10.000759 4.296873 14 C 4.615063 5.900381 2.476533 10.045633 5.733451 15 C 5.743266 6.937722 3.180567 10.374642 6.788144 16 C 4.728001 6.441576 1.300600 8.885655 5.997670 17 C 6.066206 8.066672 2.302805 7.749472 7.378415 18 C 5.261711 7.380614 1.381654 6.857168 6.564654 19 C 8.223143 10.367855 6.488265 1.157375 9.079039 20 C 5.635103 7.868873 2.467387 5.383664 6.855811 21 C 6.538571 8.783936 3.729575 4.825820 7.713957 22 C 7.252862 9.497951 4.874485 3.505066 8.320376 23 C 7.172247 9.381765 5.086604 2.591389 8.148471 24 C 6.356339 8.528140 4.254212 3.505784 7.336730 25 C 5.535293 7.732959 2.876031 4.827176 6.649491 26 C 4.024806 4.375998 4.427238 11.338635 4.659342 27 C 4.397763 4.489372 5.188989 11.516503 4.785084 28 C 5.478882 5.063074 6.534933 12.832002 5.629639 29 C 6.168868 5.515425 7.205524 13.915005 6.300047 30 C 5.909791 5.419545 6.682267 13.777844 6.204771 31 C 4.904899 4.867862 5.356780 12.554334 5.432179 32 H 2.098250 2.150949 6.358921 9.621263 1.081043 33 H 3.229598 2.145821 6.159273 12.256660 3.146701 34 H 3.247295 5.034996 1.921902 8.151842 4.388994 35 H 5.092101 6.132451 3.316681 10.937182 6.148051 36 H 6.940882 8.961216 3.345228 7.701380 8.237583 37 H 6.909066 9.105242 4.065548 5.629589 8.107764 38 H 8.080441 10.303835 5.830705 3.487061 9.115086 39 H 6.612149 8.674787 4.894370 3.488426 7.473446 40 H 5.129805 7.225048 2.532078 5.640190 6.222723 41 H 4.192846 4.561607 4.940472 10.718507 4.593375 42 H 7.114344 6.239474 8.278166 14.917362 7.123245 43 H 6.703130 6.085392 7.437890 14.684246 6.970054 44 H 3.265677 3.955732 4.074299 10.945468 4.121022 45 H 2.526184 4.182536 2.756105 9.189931 3.750480 46 H 5.640559 6.967680 3.005574 9.657193 6.670426 47 H 6.641359 7.925732 3.474137 10.553539 7.747656 48 H 6.090942 6.952287 4.187138 11.338855 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897330 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976792 2.526440 1.506924 2.481681 17 C 7.238816 4.809022 4.825398 3.916774 4.665150 18 C 6.685576 4.390989 4.275305 3.672912 4.351013 19 C 10.357016 8.948240 8.923166 8.919987 9.277809 20 C 7.390465 5.362305 5.285302 4.937235 5.489327 21 C 8.367595 6.395669 6.522426 6.143099 6.775308 22 C 9.239838 7.469646 7.586626 7.340317 7.892788 23 C 9.240837 7.658386 7.620766 7.538756 7.942777 24 C 8.365766 6.821837 6.596691 6.599957 6.885959 25 C 7.398142 5.630731 5.345488 5.240336 5.575141 26 C 3.312829 2.515549 1.525465 2.537308 2.998127 27 C 3.737136 3.583752 2.536301 3.621044 3.662779 28 C 4.395171 4.718872 3.806042 4.763717 4.652213 29 C 4.696288 5.076329 4.348339 5.118545 5.092276 30 C 4.360245 4.386169 3.844252 4.417103 4.634696 31 C 3.670219 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222012 6.637351 7.638460 33 H 1.080377 2.860911 3.596855 4.875087 5.921856 34 H 4.398298 2.663169 1.930602 2.483082 3.078372 35 H 4.910991 2.738476 2.163866 1.091745 2.153379 36 H 8.161815 5.770156 5.884922 4.952566 5.661686 37 H 8.608458 6.547843 6.811032 6.305419 7.047640 38 H 10.071918 8.327703 8.545702 8.269218 8.869935 39 H 8.615418 7.278343 6.938641 7.076337 7.229033 40 H 6.857495 5.149407 4.634130 4.619147 4.804613 41 H 4.031778 3.830087 2.733258 3.865108 3.816630 42 H 5.526349 6.123267 5.431144 6.168451 6.055148 43 H 5.001487 5.062518 4.689727 5.088633 5.345509 44 H 2.721176 1.089682 2.184855 2.813643 4.225610 45 H 3.297896 1.089290 2.176761 2.737409 4.183102 46 H 6.078134 4.222279 2.783732 2.169244 1.091266 47 H 6.848156 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762256 10.289559 6.767929 27 C 4.877449 7.243604 6.562393 10.531972 7.378784 28 C 6.126999 8.530918 7.911050 11.867733 8.756126 29 C 6.576006 8.989271 8.554290 12.911497 9.549888 30 C 5.870041 8.218756 7.962997 12.723881 9.093441 31 C 4.531298 6.861281 6.611913 11.480060 7.764792 32 H 6.783709 7.981256 7.079315 8.876259 7.159775 33 H 5.740072 7.647938 7.230400 11.273099 8.084912 34 H 2.442191 4.191644 3.177044 7.095485 3.782119 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899970 7.146121 6.291427 9.776886 6.921496 42 H 7.639190 10.054555 9.629839 13.929530 10.619717 43 H 6.510717 8.774863 8.659405 13.612243 9.864807 44 H 3.388133 5.161097 5.010919 9.859666 6.123431 45 H 2.569080 3.955577 3.546952 8.106595 4.479213 46 H 2.769365 4.791855 4.198419 8.597315 5.102284 47 H 2.685191 4.464861 4.392066 9.447374 5.587824 48 H 3.436920 5.698827 5.407265 10.257769 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071569 9.026780 7.926124 6.719314 27 C 8.703326 9.610435 9.367396 8.153331 7.070783 28 C 10.083434 10.991887 10.726401 9.491413 8.431882 29 C 10.839679 11.847087 11.707866 10.528280 9.388227 30 C 10.316898 11.423182 11.445988 10.361336 9.133641 31 C 8.963301 10.092328 10.174553 9.141118 7.882808 32 H 7.927712 8.366087 8.089319 7.331470 6.835858 33 H 9.088188 10.046050 10.105989 9.215061 8.166686 34 H 5.106414 5.996910 5.840258 4.727598 3.540164 35 H 6.797109 8.065537 8.393977 7.543048 6.170793 36 H 2.929193 4.246257 5.260321 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264956 9.057821 8.683167 7.416201 6.434547 42 H 11.916414 12.913095 12.745513 11.545511 10.426895 43 H 11.040934 12.199302 12.305705 11.267753 10.007573 44 H 7.077495 8.229750 8.540673 7.772423 6.543828 45 H 5.410125 6.503496 6.798485 6.086560 4.905002 46 H 6.455405 7.445003 7.325273 6.172153 4.940565 47 H 6.782290 7.941021 8.096715 7.135061 5.821117 48 H 7.837363 8.942388 8.944924 7.837940 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628182 5.615818 6.433745 7.193996 7.204606 33 H 3.163587 3.684499 4.089148 4.080311 3.605672 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308986 8.319234 9.601308 10.029614 9.215255 37 H 8.331967 9.143325 10.509162 11.151465 10.504538 38 H 10.046893 10.631494 12.014684 12.839842 12.369456 39 H 8.150187 8.193479 9.479087 10.608554 10.582969 40 H 5.905602 6.140456 7.479535 8.485600 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919335 4.974353 4.039227 45 H 3.460954 4.488625 5.708051 6.128961 5.423103 46 H 3.319660 3.649159 4.728186 5.434029 5.217849 47 H 4.008035 4.724403 5.634195 5.957530 5.405628 48 H 2.672065 3.194739 3.927613 4.237057 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469338 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019574 4.977593 0.000000 35 H 2.827614 7.126665 4.781723 3.484905 0.000000 36 H 7.860471 8.791827 8.575365 5.232227 5.211302 37 H 9.129078 8.388838 9.262200 5.634246 6.806502 38 H 11.023199 9.118718 10.880965 7.019137 8.931716 39 H 9.438505 7.378141 9.491147 5.013367 8.081846 40 H 7.131151 6.475483 7.588354 2.757633 5.632768 41 H 3.363394 5.280707 4.246683 3.182434 4.521077 42 H 3.383813 7.972732 4.844670 6.933305 6.052137 43 H 2.132467 7.990564 4.104382 6.554245 4.562394 44 H 2.799282 5.158583 2.679473 3.644373 2.562170 45 H 4.098633 4.601352 3.784789 2.558896 3.028509 46 H 4.242483 7.413632 6.256994 2.654891 3.060090 47 H 4.429262 8.595243 6.840414 3.883506 2.514430 48 H 3.070036 7.888272 5.749653 3.755761 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816233 10.101235 7.353709 5.458257 42 H 11.090892 12.233729 13.911033 11.584800 9.504024 43 H 9.722469 11.144735 13.113692 11.542242 9.239798 44 H 6.056763 7.088063 9.033720 8.287213 6.107833 45 H 4.864052 5.513223 7.319433 6.656446 4.598499 46 H 5.799451 6.885689 8.469034 6.399367 4.061719 47 H 5.351863 6.962869 8.869222 7.554712 5.163842 48 H 6.692002 8.110931 9.929669 8.105596 5.719780 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973432 4.512982 0.000000 45 H 4.571465 7.186708 6.069032 1.770219 0.000000 46 H 3.490843 6.387826 6.051265 4.763352 4.411025 47 H 4.893583 6.870729 5.983909 4.909983 4.828808 48 H 3.557776 5.132191 4.545769 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595093948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000015 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3445 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3099 1624. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000071 0.000000624 0.000000195 2 9 0.000000342 0.000001065 0.000000621 3 9 -0.000000296 0.000000436 -0.000000050 4 8 -0.000000112 -0.000000034 -0.000000086 5 7 0.000000625 -0.000000229 0.000000485 6 7 0.000000569 -0.000000437 0.000000255 7 7 0.000001124 -0.000000492 0.000000508 8 7 -0.000000207 0.000000093 -0.000000107 9 7 -0.000000509 -0.000001998 -0.000001102 10 6 0.000000826 -0.000000694 0.000000272 11 6 0.000000831 -0.000000173 0.000000531 12 6 0.000000514 0.000000206 0.000000385 13 6 0.000000020 0.000000354 0.000000144 14 6 -0.000000146 0.000000644 0.000000126 15 6 -0.000000563 0.000000789 -0.000000086 16 6 -0.000000084 0.000000382 0.000000081 17 6 -0.000000087 0.000000167 0.000000009 18 6 -0.000000163 -0.000000086 -0.000000167 19 6 -0.000000333 -0.000001772 -0.000000826 20 6 -0.000000234 -0.000000515 -0.000000343 21 6 -0.000000121 -0.000000682 -0.000000347 22 6 -0.000000228 -0.000001058 -0.000000502 23 6 -0.000000396 -0.000001272 -0.000000756 24 6 -0.000000470 -0.000001114 -0.000000791 25 6 -0.000000436 -0.000000733 -0.000000552 26 6 0.000000045 0.000000537 0.000000214 27 6 -0.000000151 0.000000393 0.000000075 28 6 -0.000000148 0.000000598 0.000000125 29 6 0.000000010 0.000000949 0.000000343 30 6 0.000000158 0.000001109 0.000000536 31 6 0.000000193 0.000000900 0.000000456 32 1 0.000000905 -0.000001055 0.000000237 33 1 0.000000852 0.000000225 0.000000608 34 1 -0.000000159 -0.000000119 -0.000000149 35 1 -0.000000008 0.000000888 0.000000322 36 1 -0.000000064 0.000000174 0.000000025 37 1 0.000000027 -0.000000529 -0.000000176 38 1 -0.000000085 -0.000001219 -0.000000500 39 1 -0.000000607 -0.000001294 -0.000000889 40 1 -0.000000503 -0.000000596 -0.000000554 41 1 -0.000000251 0.000000117 -0.000000130 42 1 -0.000000010 0.000001100 0.000000394 43 1 0.000000289 0.000001385 0.000000702 44 1 0.000000602 0.000000436 0.000000563 45 1 0.000000471 0.000000028 0.000000313 46 1 -0.000000697 0.000000535 -0.000000277 47 1 -0.000000693 0.000000989 -0.000000106 48 1 -0.000000574 0.000000976 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 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= -6.28D-11 DEPred=-5.64D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00297 0.00312 0.00423 0.00782 Eigenvalues --- 0.00915 0.01023 0.01432 0.01539 0.01644 Eigenvalues --- 0.01820 0.01905 0.02043 0.02121 0.02124 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02230 Eigenvalues --- 0.02238 0.02240 0.02261 0.02263 0.02270 Eigenvalues --- 0.02288 0.02298 0.02302 0.02340 0.02473 Eigenvalues --- 0.02514 0.02556 0.03005 0.03251 0.04379 Eigenvalues --- 0.04725 0.04959 0.05189 0.05429 0.05540 Eigenvalues --- 0.05610 0.05990 0.06723 0.06820 0.07212 Eigenvalues --- 0.07308 0.08473 0.08538 0.09528 0.12802 Eigenvalues --- 0.15166 0.15725 0.15826 0.15992 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16025 0.16109 0.16221 0.17300 0.17530 Eigenvalues --- 0.18871 0.19457 0.21165 0.22034 0.22236 Eigenvalues --- 0.22780 0.23077 0.23301 0.23434 0.23744 Eigenvalues --- 0.24170 0.24564 0.24836 0.24984 0.25004 Eigenvalues --- 0.25253 0.25611 0.25730 0.25892 0.26971 Eigenvalues --- 0.27789 0.29273 0.29573 0.30255 0.30598 Eigenvalues --- 0.32427 0.33248 0.34056 0.34543 0.34655 Eigenvalues --- 0.34716 0.34847 0.34966 0.35080 0.35496 Eigenvalues --- 0.35532 0.35570 0.35598 0.35606 0.35747 Eigenvalues --- 0.35812 0.35963 0.36040 0.36304 0.36399 Eigenvalues --- 0.38793 0.40484 0.40889 0.42457 0.42772 Eigenvalues --- 0.43279 0.43688 0.46076 0.46173 0.46834 Eigenvalues --- 0.46917 0.47255 0.47384 0.47623 0.47847 Eigenvalues --- 0.48379 0.48715 0.49554 0.51647 0.52262 Eigenvalues --- 0.52754 0.53267 0.54077 0.55989 0.59995 Eigenvalues --- 0.64657 0.67054 1.31139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.69672593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74404 0.25596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 -0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 0.00000 1.92453 A23 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 -0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 -0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 -0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 0.00000 -0.00000 0.00000 2.10949 A44 2.24527 0.00000 -0.00000 0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 -0.00000 0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A54 2.08952 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.355250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926431 6.673213 2 9 0 -1.990506 10.818684 2.821760 3 9 0 2.366494 9.377840 -0.055838 4 8 0 1.084619 8.418787 4.468692 5 7 0 1.126021 11.196773 5.089682 6 7 0 2.141851 10.917915 5.937923 7 7 0 2.704277 12.620393 4.567920 8 7 0 -0.492100 7.381578 6.489921 9 7 0 3.768871 4.254765 11.990744 10 6 0 3.060106 11.794853 5.586297 11 6 0 1.482614 12.211060 4.283782 12 6 0 -0.101950 10.427922 5.115417 13 6 0 -0.055168 9.191390 4.179112 14 6 0 -1.350967 8.338842 4.373506 15 6 0 -1.368160 7.117337 3.443822 16 6 0 -1.477975 7.879390 5.803049 17 6 0 -2.193714 7.228981 8.033986 18 6 0 -0.874371 7.013043 7.765467 19 6 0 2.985226 4.722732 11.279109 20 6 0 0.121156 6.430269 8.682392 21 6 0 -0.114476 6.371684 10.060249 22 6 0 0.818121 5.810349 10.914304 23 6 0 2.013883 5.302231 10.397593 24 6 0 2.264548 5.362485 9.024182 25 6 0 1.322724 5.922994 8.178263 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178333 9.295791 1.965428 28 6 0 1.282409 9.735488 0.657634 29 6 0 0.319157 10.525746 0.057531 30 6 0 -0.792651 10.886028 0.808267 31 6 0 -0.894024 10.445755 2.114494 32 1 0 4.017906 11.846060 6.084946 33 1 0 0.829197 12.615831 3.524559 34 1 0 0.914571 7.975121 5.322579 35 1 0 -2.207735 8.974001 4.140207 36 1 0 -2.743967 7.003269 8.934614 37 1 0 -1.027628 6.782448 10.475260 38 1 0 0.628732 5.771017 11.980544 39 1 0 3.191958 4.968448 8.625192 40 1 0 1.511653 5.964417 7.112855 41 1 0 1.953734 8.678753 2.398040 42 1 0 0.439323 10.848505 -0.969361 43 1 0 -1.581459 11.502770 0.394736 44 1 0 -0.929549 11.081280 4.840447 45 1 0 -0.240730 10.104601 6.146318 46 1 0 -0.485605 6.499241 3.616780 47 1 0 -2.258762 6.512948 3.627398 48 1 0 -1.376612 7.427127 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481311 3.872875 5.596756 2.846849 0.000000 6 N 5.975061 5.176552 6.192534 3.085778 1.352474 7 N 7.665019 5.323177 5.657507 4.504068 2.188566 8 N 2.551392 5.245409 7.416440 2.765359 4.374322 9 N 9.342164 12.661979 13.165588 9.006972 10.139072 10 C 7.252823 5.839885 6.177114 4.068097 2.084469 11 C 6.630498 4.017311 5.257441 3.817582 1.343656 12 C 4.117669 2.996699 5.825613 2.421326 1.449036 13 C 4.045115 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849176 15 C 3.697948 3.804503 5.595099 2.959773 5.056837 16 C 1.734686 4.217845 7.166021 2.939106 4.277233 17 C 1.718449 6.332026 9.531964 4.987426 5.952557 18 C 2.540095 6.337894 8.790238 4.084419 5.353969 19 C 8.187594 11.551852 12.269225 7.978402 9.147615 20 C 3.984893 7.619993 9.491384 4.757912 6.052840 21 C 4.699827 8.700058 10.841005 6.074040 7.037531 22 C 6.072424 9.922755 11.639092 6.958511 7.939432 23 C 6.758344 10.191154 11.225380 6.762272 7.981719 24 C 6.291582 9.292235 9.928758 5.611212 7.128496 25 C 4.977369 7.977305 8.990319 4.477342 6.114800 26 C 5.273270 2.370106 3.620679 2.360342 3.013543 27 C 6.427485 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669354 29 C 7.835444 3.614045 2.349921 4.948086 5.140414 30 C 6.923298 2.343832 3.605760 4.796888 4.701955 31 C 5.609937 1.357046 4.059773 3.683188 3.673738 32 H 8.040565 6.914109 6.821181 4.791937 3.126520 33 H 6.811636 3.416781 5.066272 4.309502 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236973 35 H 2.847219 2.277793 6.220406 3.354960 4.117784 36 H 2.453749 7.245142 10.610543 6.050307 6.880827 37 H 4.423547 8.705997 11.364865 6.574043 7.288958 38 H 6.769142 10.780662 12.684774 7.977872 8.784652 39 H 7.115258 9.734630 9.771612 5.798466 7.453856 40 H 4.919224 7.364952 7.985760 3.632890 5.623122 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991024 6.107770 43 H 7.359313 2.554553 4.506071 5.763337 5.428315 44 H 4.184232 2.295579 6.143225 3.359158 2.073842 45 H 3.537524 3.824175 6.767018 2.722673 2.043851 46 H 4.194059 4.642669 5.468905 2.622215 5.180115 47 H 3.433957 4.388664 6.570146 3.939313 5.960977 48 H 4.592919 3.472679 4.882121 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430870 0.000000 9 N 9.147754 11.234563 7.628361 0.000000 10 C 1.317518 1.358390 5.736872 9.918277 0.000000 11 C 2.200682 1.319373 5.664843 11.310476 2.087643 12 C 2.439519 3.602997 3.364771 10.018045 3.476899 13 C 3.301696 4.418570 2.967519 10.000757 4.296873 14 C 4.615063 5.900380 2.476534 10.045633 5.733450 15 C 5.743267 6.937720 3.180570 10.374646 6.788144 16 C 4.727998 6.441574 1.300600 8.885655 5.997667 17 C 6.066204 8.066674 2.302805 7.749472 7.378414 18 C 5.261705 7.380609 1.381654 6.857168 6.564647 19 C 8.223128 10.367836 6.488265 1.157375 9.079020 20 C 5.635094 7.868864 2.467387 5.383664 6.855800 21 C 6.538562 8.783929 3.729574 4.825820 7.713947 22 C 7.252852 9.497940 4.874485 3.505066 8.320363 23 C 7.172234 9.381749 5.086604 2.591389 8.148453 24 C 6.356324 8.528122 4.254212 3.505784 7.336711 25 C 5.535281 7.732944 2.876031 4.827176 6.649475 26 C 4.024810 4.375998 4.427237 11.338633 4.659346 27 C 4.397770 4.489370 5.188988 11.516501 4.785088 28 C 5.478890 5.063074 6.534933 12.831999 5.629645 29 C 6.168875 5.515428 7.205524 13.915003 6.300054 30 C 5.909796 5.419549 6.682267 13.777842 6.204778 31 C 4.904904 4.867865 5.356779 12.554332 5.432184 32 H 2.098250 2.150949 6.358912 9.621239 1.081043 33 H 3.229598 2.145821 6.159269 12.256647 3.146701 34 H 3.247292 5.034988 1.921901 8.151840 4.388988 35 H 5.092100 6.132452 3.316681 10.937181 6.148051 36 H 6.940881 8.961220 3.345228 7.701380 8.237583 37 H 6.909060 9.105239 4.065547 5.629589 8.107758 38 H 8.080431 10.303826 5.830704 3.487061 9.115074 39 H 6.612133 8.674765 4.894371 3.488426 7.473424 40 H 5.129792 7.225030 2.532078 5.640190 6.222706 41 H 4.192852 4.561602 4.940471 10.718505 4.593377 42 H 7.114352 6.239478 8.278166 14.917360 7.123253 43 H 6.703135 6.085399 7.437890 14.684244 6.970061 44 H 3.265676 3.955733 4.074300 10.945465 4.121022 45 H 2.526182 4.182536 2.756103 9.189929 3.750479 46 H 5.640560 6.967676 3.005578 9.657200 6.670425 47 H 6.641359 7.925731 3.474140 10.553545 7.747655 48 H 6.090945 6.952286 4.187141 11.338860 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897327 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976793 2.526440 1.506924 2.481680 17 C 7.238821 4.809026 4.825400 3.916775 4.665148 18 C 6.685574 4.390990 4.275306 3.672913 4.351014 19 C 10.357002 8.948237 8.923165 8.919987 9.277814 20 C 7.390459 5.362304 5.285302 4.937235 5.489329 21 C 8.367591 6.395669 6.522426 6.143099 6.775310 22 C 9.239831 7.469645 7.586626 7.340317 7.892790 23 C 9.240825 7.658383 7.620764 7.538756 7.942780 24 C 8.365752 6.821833 6.596689 6.599957 6.885963 25 C 7.398130 5.630728 5.345486 5.240336 5.575145 26 C 3.312826 2.515549 1.525465 2.537308 2.998127 27 C 3.737131 3.583752 2.536301 3.621043 3.662778 28 C 4.395167 4.718871 3.806042 4.763717 4.652212 29 C 4.696287 5.076329 4.348339 5.118546 5.092275 30 C 4.360246 4.386168 3.844252 4.417104 4.634695 31 C 3.670221 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596851 4.875086 5.921853 34 H 4.398290 2.663168 1.930602 2.483082 3.078374 35 H 4.910992 2.738476 2.163866 1.091745 2.153379 36 H 8.161821 5.770162 5.884924 4.952566 5.661683 37 H 8.608458 6.547845 6.811033 6.305419 7.047640 38 H 10.071912 8.327702 8.545702 8.269218 8.869937 39 H 8.615401 7.278338 6.938638 7.076338 7.229038 40 H 6.857482 5.149403 4.634128 4.619148 4.804618 41 H 4.031770 3.830087 2.733258 3.865108 3.816630 42 H 5.526349 6.123267 5.431144 6.168451 6.055147 43 H 5.001490 5.062517 4.689727 5.088633 5.345508 44 H 2.721178 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078130 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710950 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289557 6.767929 27 C 4.877449 7.243604 6.562392 10.531970 7.378783 28 C 6.126999 8.530918 7.911049 11.867731 8.756125 29 C 6.576007 8.989272 8.554290 12.911495 9.549888 30 C 5.870042 8.218758 7.962997 12.723879 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783705 7.981253 7.079307 8.876236 7.159761 33 H 5.740073 7.647945 7.230400 11.273088 8.084908 34 H 2.442190 4.191644 3.177044 7.095484 3.782118 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673274 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291426 9.776884 6.921495 42 H 7.639190 10.054556 9.629839 13.929528 10.619716 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388138 5.161106 5.010923 9.859664 6.123433 45 H 2.569081 3.955582 3.546953 8.106593 4.479213 46 H 2.769365 4.791854 4.198420 8.597321 5.102287 47 H 2.685190 4.464857 4.392067 9.447379 5.587826 48 H 3.436919 5.698826 5.407266 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026778 7.926121 6.719312 27 C 8.703326 9.610434 9.367394 8.153329 7.070780 28 C 10.083433 10.991886 10.726399 9.491411 8.431880 29 C 10.839678 11.847086 11.707865 10.528278 9.388225 30 C 10.316898 11.423182 11.445986 10.361334 9.133639 31 C 8.963301 10.092328 10.174551 9.141116 7.882807 32 H 7.927699 8.366071 8.089298 7.331448 6.835839 33 H 9.088186 10.046046 10.105980 9.215049 8.166676 34 H 5.106413 5.996909 5.840256 4.727596 3.540162 35 H 6.797108 8.065537 8.393976 7.543048 6.170793 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264956 9.057820 8.683166 7.416198 6.434544 42 H 11.916414 12.913094 12.745511 11.545509 10.426893 43 H 11.040934 12.199302 12.305703 11.267751 10.007572 44 H 7.077498 8.229751 8.540672 7.772420 6.543827 45 H 5.410126 6.503496 6.798484 6.086558 4.905000 46 H 6.455408 7.445006 7.325278 6.172159 4.940571 47 H 6.782292 7.941023 8.096720 7.135066 5.821122 48 H 7.837365 8.942391 8.944928 7.837945 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615824 6.433753 7.194005 7.204614 33 H 3.163580 3.684488 4.089136 4.080304 3.605669 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308988 8.319234 9.601309 10.029616 9.215258 37 H 8.331968 9.143326 10.509163 11.151466 10.504539 38 H 10.046893 10.631493 12.014684 12.839841 12.369456 39 H 8.150184 8.193475 9.479084 10.608551 10.582966 40 H 5.905600 6.140453 7.479533 8.485598 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319659 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109180 4.161249 0.000000 34 H 4.434734 5.019568 4.977586 0.000000 35 H 2.827615 7.126664 4.781726 3.484905 0.000000 36 H 7.860474 8.791824 8.575375 5.232227 5.211302 37 H 9.129078 8.388829 9.262203 5.634246 6.806501 38 H 11.023199 9.118702 10.880963 7.019136 8.931715 39 H 9.438503 7.378116 9.491131 5.013364 8.081846 40 H 7.131149 6.475464 7.588342 2.757630 5.632769 41 H 3.363394 5.280712 4.246671 3.182434 4.521077 42 H 3.383813 7.972743 4.844663 6.933305 6.052138 43 H 2.132467 7.990572 4.104383 6.554245 4.562395 44 H 2.799280 5.158583 2.679476 3.644373 2.562171 45 H 4.098632 4.601351 3.784791 2.558897 3.028506 46 H 4.242481 7.413632 6.256987 2.654894 3.060090 47 H 4.429261 8.595242 6.840412 3.883507 2.514430 48 H 3.070035 7.888275 5.749648 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816233 10.101235 7.353705 5.458253 42 H 11.090894 12.233729 13.911032 11.584797 9.504022 43 H 9.722472 11.144736 13.113691 11.542240 9.239796 44 H 6.056773 7.088067 9.033722 8.287209 6.107831 45 H 4.864058 5.513225 7.319434 6.656443 4.598497 46 H 5.799449 6.885691 8.469038 6.399374 4.061725 47 H 5.351858 6.962868 8.869224 7.554719 5.163848 48 H 6.692000 8.110932 9.929671 8.105602 5.719785 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490841 6.387824 6.051263 4.763353 4.411026 47 H 4.893583 6.870729 5.983909 4.909985 4.828808 48 H 3.557776 5.132190 4.545767 4.418209 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596437988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2942 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 1320. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000706 0.000000222 2 9 0.000000338 0.000001058 0.000000616 3 9 -0.000000288 0.000000449 -0.000000049 4 8 -0.000000126 -0.000000008 -0.000000084 5 7 0.000000637 -0.000000374 0.000000576 6 7 0.000000570 -0.000000508 -0.000000031 7 7 0.000001187 -0.000000378 0.000000659 8 7 -0.000000272 -0.000000042 -0.000000121 9 7 -0.000000594 -0.000002000 -0.000001167 10 6 0.000000847 -0.000000671 0.000000246 11 6 0.000000743 -0.000000150 0.000000642 12 6 0.000000570 0.000000244 0.000000367 13 6 0.000000036 0.000000371 0.000000135 14 6 -0.000000174 0.000000597 0.000000110 15 6 -0.000000547 0.000000798 -0.000000081 16 6 -0.000000059 0.000000373 0.000000100 17 6 -0.000000078 0.000000237 0.000000049 18 6 -0.000000113 -0.000000072 -0.000000250 19 6 -0.000000119 -0.000001865 -0.000000641 20 6 -0.000000223 -0.000000516 -0.000000322 21 6 -0.000000115 -0.000000654 -0.000000393 22 6 -0.000000326 -0.000001003 -0.000000458 23 6 -0.000000473 -0.000001244 -0.000000813 24 6 -0.000000471 -0.000001134 -0.000000923 25 6 -0.000000469 -0.000000717 -0.000000550 26 6 0.000000023 0.000000545 0.000000212 27 6 -0.000000155 0.000000413 0.000000079 28 6 -0.000000134 0.000000585 0.000000140 29 6 -0.000000003 0.000000958 0.000000338 30 6 0.000000150 0.000001100 0.000000525 31 6 0.000000211 0.000000869 0.000000471 32 1 0.000000914 -0.000001060 0.000000217 33 1 0.000000796 0.000000273 0.000000603 34 1 -0.000000144 -0.000000145 -0.000000134 35 1 -0.000000010 0.000000880 0.000000320 36 1 -0.000000064 0.000000202 0.000000035 37 1 0.000000046 -0.000000515 -0.000000168 38 1 -0.000000069 -0.000001220 -0.000000483 39 1 -0.000000600 -0.000001326 -0.000000880 40 1 -0.000000505 -0.000000605 -0.000000540 41 1 -0.000000244 0.000000125 -0.000000129 42 1 -0.000000009 0.000001099 0.000000391 43 1 0.000000283 0.000001378 0.000000697 44 1 0.000000592 0.000000418 0.000000575 45 1 0.000000475 0.000000034 0.000000306 46 1 -0.000000700 0.000000533 -0.000000276 47 1 -0.000000694 0.000000986 -0.000000109 48 1 -0.000000571 0.000000974 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000597 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 0.000000068 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 75 DE= 3.14D-11 DEPred=-5.36D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00295 0.00368 0.00431 0.00778 Eigenvalues --- 0.00904 0.01020 0.01437 0.01560 0.01643 Eigenvalues --- 0.01820 0.01906 0.02049 0.02121 0.02125 Eigenvalues --- 0.02176 0.02190 0.02216 0.02224 0.02230 Eigenvalues --- 0.02239 0.02241 0.02261 0.02263 0.02270 Eigenvalues --- 0.02289 0.02298 0.02304 0.02341 0.02474 Eigenvalues --- 0.02515 0.02559 0.03002 0.03252 0.04398 Eigenvalues --- 0.04727 0.04945 0.05201 0.05393 0.05534 Eigenvalues --- 0.05608 0.06001 0.06734 0.06879 0.07114 Eigenvalues --- 0.07421 0.08475 0.08544 0.09522 0.12732 Eigenvalues --- 0.15136 0.15733 0.15826 0.15993 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16021 0.16104 0.16224 0.17293 0.17511 Eigenvalues --- 0.18846 0.19489 0.21179 0.22034 0.22244 Eigenvalues --- 0.22904 0.23116 0.23297 0.23442 0.23817 Eigenvalues --- 0.24166 0.24558 0.24830 0.24986 0.25002 Eigenvalues --- 0.25236 0.25673 0.25759 0.25923 0.26918 Eigenvalues --- 0.27661 0.29229 0.29571 0.30270 0.30586 Eigenvalues --- 0.32436 0.33247 0.34037 0.34539 0.34652 Eigenvalues --- 0.34715 0.34817 0.34973 0.35075 0.35492 Eigenvalues --- 0.35532 0.35569 0.35596 0.35606 0.35745 Eigenvalues --- 0.35809 0.35974 0.36043 0.36298 0.36405 Eigenvalues --- 0.38840 0.40533 0.40954 0.42415 0.42776 Eigenvalues --- 0.43284 0.43638 0.46051 0.46162 0.46835 Eigenvalues --- 0.46902 0.47242 0.47367 0.47628 0.47861 Eigenvalues --- 0.48385 0.48718 0.49561 0.51661 0.52232 Eigenvalues --- 0.52759 0.53220 0.54070 0.56016 0.59988 Eigenvalues --- 0.64679 0.67048 1.31162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.91433792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04765850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 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0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.890817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977871 7.926479 6.673229 2 9 0 -1.990503 10.818669 2.821756 3 9 0 2.366510 9.377844 -0.055832 4 8 0 1.084630 8.418788 4.468696 5 7 0 1.126012 11.196791 5.089668 6 7 0 2.141870 10.917933 5.937874 7 7 0 2.704220 12.620464 4.567907 8 7 0 -0.492097 7.381567 6.489922 9 7 0 3.768842 4.254698 11.990739 10 6 0 3.060095 11.794903 5.586251 11 6 0 1.482560 12.211112 4.283789 12 6 0 -0.101946 10.427920 5.115418 13 6 0 -0.055158 9.191388 4.179113 14 6 0 -1.350956 8.338835 4.373507 15 6 0 -1.368138 7.117324 3.443831 16 6 0 -1.477967 7.879395 5.803054 17 6 0 -2.193701 7.229027 8.034003 18 6 0 -0.874365 7.013054 7.765475 19 6 0 2.985204 4.722679 11.279106 20 6 0 0.121155 6.430265 8.682397 21 6 0 -0.114470 6.371692 10.060256 22 6 0 0.818120 5.810342 10.914308 23 6 0 2.013869 5.302196 10.397593 24 6 0 2.264526 5.362436 9.024180 25 6 0 1.322709 5.922962 8.178264 26 6 0 0.069163 9.649629 2.729423 27 6 0 1.178346 9.295792 1.965432 28 6 0 1.282422 9.735487 0.657637 29 6 0 0.319165 10.525737 0.057531 30 6 0 -0.792646 10.886014 0.808264 31 6 0 -0.894018 10.445744 2.114492 32 1 0 4.017907 11.846119 6.084877 33 1 0 0.829113 12.615889 3.524595 34 1 0 0.914580 7.975117 5.322581 35 1 0 -2.207724 8.973990 4.140200 36 1 0 -2.743952 7.003336 8.934639 37 1 0 -1.027611 6.782478 10.475270 38 1 0 0.628737 5.771020 11.980550 39 1 0 3.191926 4.968378 8.625186 40 1 0 1.511633 5.964375 7.112854 41 1 0 1.953750 8.678760 2.398047 42 1 0 0.439331 10.848494 -0.969363 43 1 0 -1.581458 11.502750 0.394730 44 1 0 -0.929557 11.081266 4.840455 45 1 0 -0.240712 10.104599 6.146321 46 1 0 -0.485582 6.499232 3.616799 47 1 0 -2.258739 6.512934 3.627406 48 1 0 -1.376585 7.427107 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916656 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648251 4.234180 4.799413 0.000000 5 N 5.481282 3.872863 5.596747 2.846861 0.000000 6 N 5.975055 5.176539 6.192484 3.085769 1.352473 7 N 7.664987 5.323150 5.657525 4.504109 2.188566 8 N 2.551392 5.245411 7.416445 2.765365 4.374348 9 N 9.342164 12.661991 13.165601 9.006984 10.139132 10 C 7.252810 5.839864 6.177081 4.068114 2.084469 11 C 6.630455 4.017288 5.257479 3.817625 1.343657 12 C 4.117636 2.996701 5.825612 2.421327 1.449036 13 C 4.045103 2.869847 4.882008 1.407084 2.499182 14 C 2.847035 2.994416 5.875214 2.438756 3.849177 15 C 3.697970 3.804507 5.595105 2.959768 5.056838 16 C 1.734685 4.217839 7.166024 2.939108 4.277235 17 C 1.718449 6.332009 9.531966 4.987424 5.952542 18 C 2.540095 6.337888 8.790242 4.084421 5.353980 19 C 8.187594 11.551862 12.269237 7.978413 9.147670 20 C 3.984893 7.619993 9.491390 4.757917 6.052867 21 C 4.699827 8.700056 10.841007 6.074041 7.037550 22 C 6.072424 9.922757 11.639096 6.958515 7.939462 23 C 6.758344 10.191162 11.225389 6.762281 7.981767 24 C 6.291582 9.292244 9.928772 5.611227 7.128554 25 C 4.977368 7.977312 8.990332 4.477356 6.114850 26 C 5.273260 2.370106 3.620679 2.360342 3.013535 27 C 6.427481 3.618570 2.346055 2.654101 3.657511 28 C 7.590122 4.070471 1.346177 4.036953 4.669344 29 C 7.835436 3.614045 2.349921 4.948086 5.140401 30 C 6.923285 2.343832 3.605760 4.796888 4.701941 31 C 5.609922 1.357046 4.059773 3.683189 3.673726 32 H 8.040562 6.914087 6.821129 4.791947 3.126520 33 H 6.811577 3.416755 5.066357 4.309556 2.133411 34 H 4.120412 4.772779 5.744829 0.977179 3.236995 35 H 2.847216 2.277789 6.220402 3.354960 4.117782 36 H 2.453749 7.245121 10.610546 6.050304 6.880805 37 H 4.423547 8.705991 11.364863 6.574040 7.288962 38 H 6.769142 10.780663 12.684776 7.977873 8.784676 39 H 7.115257 9.734643 9.771632 5.798485 7.453926 40 H 4.919224 7.364961 7.985778 3.632911 5.623181 41 H 6.569931 4.507313 2.584688 2.260651 3.777625 42 H 8.867054 4.503062 2.590630 5.991024 6.107757 43 H 7.359296 2.554553 4.506071 5.763337 5.428301 44 H 4.184176 2.295585 6.143234 3.359158 2.073841 45 H 3.537496 3.824186 6.767014 2.722666 2.043852 46 H 4.194079 4.642674 5.468918 2.622210 5.180119 47 H 3.433992 4.388664 6.570151 3.939310 5.960978 48 H 4.592938 3.472687 4.882123 3.366115 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443919 6.430912 0.000000 9 N 9.147836 11.234674 7.628361 0.000000 10 C 1.317518 1.358390 5.736918 9.918392 0.000000 11 C 2.200681 1.319373 5.664873 11.310556 2.087643 12 C 2.439520 3.602997 3.364780 10.018069 3.476900 13 C 3.301686 4.418585 2.967525 10.000769 4.296875 14 C 4.615065 5.900389 2.476532 10.045632 5.733457 15 C 5.743260 6.937738 3.180557 10.374624 6.788149 16 C 4.728014 6.441585 1.300600 8.885656 5.997685 17 C 6.066215 8.066663 2.302805 7.749472 7.378421 18 C 5.261737 7.380634 1.381654 6.857168 6.564684 19 C 8.223207 10.367939 6.488265 1.157375 9.079128 20 C 5.635145 7.868914 2.467387 5.383665 6.855861 21 C 6.538608 8.783966 3.729575 4.825821 7.714000 22 C 7.252909 9.497997 4.874486 3.505067 8.320434 23 C 7.172306 9.381838 5.086604 2.591389 8.148549 24 C 6.356404 8.528228 4.254212 3.505785 7.336819 25 C 5.535351 7.733032 2.876030 4.827177 6.649567 26 C 4.024782 4.376004 4.427242 11.338646 4.659328 27 C 4.397729 4.489389 5.188993 11.516514 4.785067 28 C 5.478845 5.063084 6.534937 12.832013 5.629614 29 C 6.168834 5.515420 7.205526 13.915016 6.300018 30 C 5.909764 5.419530 6.682269 13.777855 6.204745 31 C 4.904878 4.867850 5.356782 12.554345 5.432159 32 H 2.098250 2.150949 6.358963 9.621378 1.081043 33 H 3.229598 2.145821 6.159292 12.256717 3.146701 34 H 3.247305 5.035037 1.921907 8.151851 4.389023 35 H 5.092104 6.132447 3.316682 10.937186 6.148052 36 H 6.940888 8.961197 3.345228 7.701380 8.237584 37 H 6.909093 9.105251 4.065549 5.629589 8.107790 38 H 8.080484 10.303873 5.830706 3.487061 9.115138 39 H 6.612221 8.674895 4.894370 3.488426 7.473551 40 H 5.129865 7.225133 2.532076 5.640191 6.222806 41 H 4.192810 4.561636 4.940477 10.718518 4.593363 42 H 7.114308 6.239467 8.278168 14.917373 7.123213 43 H 6.703106 6.085370 7.437891 14.684257 6.970026 44 H 3.265681 3.955723 4.074296 10.945481 4.121021 45 H 2.526194 4.182534 2.756113 9.189945 3.750485 46 H 5.640551 6.967706 3.005560 9.657170 6.670435 47 H 6.641358 7.925745 3.474126 10.553517 7.747662 48 H 6.090929 6.952298 4.187129 11.338837 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390320 1.551730 0.000000 14 C 4.799103 2.544550 1.563242 0.000000 15 C 5.897346 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976786 2.526439 1.506924 2.481682 17 C 7.238796 4.809001 4.825391 3.916775 4.665159 18 C 6.685584 4.390984 4.275305 3.672912 4.351010 19 C 10.357076 8.948258 8.923175 8.919987 9.277793 20 C 7.390491 5.362309 5.285305 4.937234 5.489318 21 C 8.367609 6.395667 6.522425 6.143098 6.775302 22 C 9.239865 7.469650 7.586629 7.340316 7.892779 23 C 9.240888 7.658400 7.620773 7.538755 7.942762 24 C 8.365831 6.821857 6.596701 6.599955 6.885940 25 C 7.398197 5.630747 5.345496 5.240334 5.575125 26 C 3.312844 2.515549 1.525465 2.537308 2.998130 27 C 3.737167 3.583752 2.536301 3.621045 3.662783 28 C 4.395197 4.718872 3.806043 4.763718 4.652218 29 C 4.696301 5.076330 4.348339 5.118545 5.092279 30 C 4.360244 4.386171 3.844252 4.417102 4.634699 31 C 3.670218 3.103748 2.557295 3.122661 3.615289 32 H 3.131313 4.463667 5.222010 6.637357 7.638462 33 H 1.080377 2.860908 3.596879 4.875094 5.921879 34 H 4.398334 2.663172 1.930602 2.483080 3.078362 35 H 4.910985 2.738479 2.163866 1.091745 2.153379 36 H 8.161785 5.770131 5.884913 4.952567 5.661698 37 H 8.608453 6.547833 6.811028 6.305419 7.047639 38 H 10.071937 8.327704 8.545703 8.269218 8.869927 39 H 8.615501 7.278370 6.938655 7.076336 7.229010 40 H 6.857564 5.149429 4.634143 4.619145 4.804592 41 H 4.031817 3.830085 2.733257 3.865110 3.816634 42 H 5.526360 6.123269 5.431144 6.168450 6.055152 43 H 5.001476 5.062521 4.689728 5.088631 5.345512 44 H 2.721164 1.089682 2.184854 2.813636 4.225607 45 H 3.297891 1.089290 2.176761 2.737413 4.183103 46 H 6.078160 4.222277 2.783732 2.169244 1.091266 47 H 6.848167 4.710950 3.512017 2.171325 1.091859 48 H 5.883823 4.244583 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699798 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452008 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717498 1.398299 26 C 3.869696 6.254474 5.762256 10.289568 6.767932 27 C 4.877451 7.243603 6.562395 10.531981 7.378789 28 C 6.127001 8.530917 7.911052 11.867743 8.756130 29 C 6.576005 8.989267 8.554289 12.911506 9.549891 30 C 5.870038 8.218748 7.962995 12.723890 9.093443 31 C 4.531295 6.861273 6.611910 11.480069 7.764794 32 H 6.783727 7.981272 7.079354 8.876366 7.159836 33 H 5.740067 7.647905 7.230398 11.273151 8.084928 34 H 2.442192 4.191644 3.177047 7.095494 3.782123 35 H 2.120322 4.266942 4.331944 9.798170 5.703137 36 H 3.489559 1.079285 2.205084 6.597056 2.932725 37 H 4.820338 2.742072 2.723902 4.581660 2.158266 38 H 6.858929 5.066278 4.644225 2.672822 3.401479 39 H 6.184363 5.870690 4.631903 2.673274 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148010 41 H 4.899973 7.146123 6.291430 9.776895 6.921502 42 H 7.639189 10.054551 9.629839 13.929539 10.619720 43 H 6.510713 8.774854 8.659402 13.612252 9.864807 44 H 3.388116 5.161062 5.010902 9.859676 6.123424 45 H 2.569079 3.955556 3.546946 8.106607 4.479214 46 H 2.769365 4.791864 4.198414 8.597293 5.102271 47 H 2.685193 4.464876 4.392064 9.447353 5.587814 48 H 3.436920 5.698835 5.407262 10.257753 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405925 1.384479 0.000000 26 C 8.032415 9.071571 9.026787 7.926134 6.719323 27 C 8.703327 9.610438 9.367404 8.153343 7.070793 28 C 10.083435 10.991890 10.726408 9.491424 8.431892 29 C 10.839679 11.847089 11.707873 10.528290 9.388235 30 C 10.316898 11.423185 11.445994 10.361346 9.133648 31 C 8.963300 10.092331 10.174559 9.141127 7.882815 32 H 7.927769 8.366160 8.089414 7.331574 6.835945 33 H 9.088190 10.046066 10.106031 9.215119 8.166734 34 H 5.106416 5.996914 5.840265 4.727609 3.540175 35 H 6.797112 8.065541 8.393979 7.543050 6.170794 36 H 2.929192 4.246255 5.260320 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264958 9.057824 8.683175 7.416213 6.434558 42 H 11.916414 12.913098 12.745520 11.545521 10.426903 43 H 11.040933 12.199304 12.305711 11.267762 10.007579 44 H 7.077483 8.229745 8.540679 7.772434 6.543835 45 H 5.410121 6.503497 6.798494 6.086575 4.905014 46 H 6.455395 7.444988 7.325252 6.172128 4.940543 47 H 6.782285 7.941010 8.096697 7.135036 5.821095 48 H 7.837357 8.942379 8.944909 7.837922 6.554808 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628163 5.615790 6.433707 7.193956 7.204573 33 H 3.163624 3.684561 4.089212 4.080357 3.605693 34 H 3.200498 3.617210 4.999591 5.880555 5.636222 35 H 2.762426 4.037159 4.988912 5.045917 4.093908 36 H 7.308980 8.319232 9.601307 10.029609 9.215246 37 H 8.331964 9.143323 10.509160 11.151462 10.504534 38 H 10.046894 10.631495 12.014686 12.839843 12.369457 39 H 8.150201 8.193494 9.479102 10.608568 10.582982 40 H 5.905615 6.140471 7.479549 8.485611 8.323466 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739248 3.987096 4.919343 4.974363 4.039237 45 H 3.460955 4.488622 5.708049 6.128963 5.423107 46 H 3.319666 3.649168 4.728195 5.434037 5.217856 47 H 4.008037 4.724407 5.634199 5.957532 5.405628 48 H 2.672067 3.194740 3.927616 4.237060 3.851077 31 32 33 34 35 31 C 0.000000 32 H 6.469313 0.000000 33 H 3.109196 4.161250 0.000000 34 H 4.434733 5.019600 4.977632 0.000000 35 H 2.827610 7.126667 4.781713 3.484904 0.000000 36 H 7.860460 8.791838 8.575320 5.232225 5.211301 37 H 9.129074 8.388877 9.262181 5.634244 6.806505 38 H 11.023200 9.118786 10.880973 7.019139 8.931720 39 H 9.438518 7.378261 9.491224 5.013381 8.081847 40 H 7.131161 6.475574 7.588417 2.757650 5.632768 41 H 3.363394 5.280683 4.246751 3.182433 4.521076 42 H 3.383813 7.972688 4.844715 6.933304 6.052132 43 H 2.132467 7.990529 4.104386 6.554244 4.562388 44 H 2.799290 5.158583 2.679454 3.644373 2.562164 45 H 4.098638 4.601358 3.784779 2.558894 3.028520 46 H 4.242488 7.413637 6.257029 2.654879 3.060090 47 H 4.429263 8.595249 6.840428 3.883498 2.514429 48 H 3.070041 7.888264 5.749680 3.755750 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950895 2.470333 0.000000 41 H 8.222073 8.816231 10.101236 7.353725 5.458274 42 H 11.090887 12.233725 13.911034 11.584814 9.504035 43 H 9.722457 11.144731 13.113693 11.542254 9.239806 44 H 6.056722 7.088042 9.033712 8.287232 6.107846 45 H 4.864027 5.513212 7.319432 6.656466 4.598516 46 H 5.799463 6.885684 8.469022 6.399337 4.061692 47 H 5.351883 6.962872 8.869215 7.554682 5.163814 48 H 6.692013 8.110930 9.929662 8.105573 5.719760 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973443 4.512992 0.000000 45 H 4.571458 7.186709 6.069038 1.770218 0.000000 46 H 3.490851 6.387834 6.051270 4.763348 4.411021 47 H 4.893587 6.870731 5.983909 4.909977 4.828812 48 H 3.557775 5.132194 4.545773 4.418211 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299620 0.0724503 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4586192251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2862 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000135 0.000000661 0.000000206 2 9 0.000000484 0.000001052 0.000000563 3 9 -0.000000142 0.000000376 -0.000000163 4 8 0.000000065 -0.000000202 0.000000054 5 7 0.000000675 0.000000638 0.000000066 6 7 0.000000723 -0.000000379 0.000000826 7 7 0.000000778 -0.000000259 0.000000513 8 7 -0.000000296 0.000000283 -0.000000238 9 7 -0.000000442 -0.000002002 -0.000001063 10 6 0.000001040 -0.000001212 0.000000206 11 6 0.000000694 -0.000000524 0.000000302 12 6 0.000000356 -0.000000261 0.000000261 13 6 -0.000000295 0.000000654 -0.000000040 14 6 -0.000000151 0.000000601 0.000000204 15 6 -0.000000555 0.000000888 -0.000000018 16 6 0.000000206 0.000000294 0.000000071 17 6 -0.000000228 0.000000100 -0.000000103 18 6 -0.000000131 -0.000000067 -0.000000057 19 6 -0.000000654 -0.000001623 -0.000001097 20 6 -0.000000234 -0.000000544 -0.000000286 21 6 -0.000000109 -0.000000676 -0.000000348 22 6 0.000000110 -0.000001232 -0.000000642 23 6 -0.000000391 -0.000001263 -0.000000673 24 6 -0.000000508 -0.000001108 -0.000000498 25 6 -0.000000379 -0.000000813 -0.000000528 26 6 0.000000004 0.000000485 0.000000287 27 6 -0.000000011 0.000000349 0.000000000 28 6 -0.000000443 0.000000668 0.000000407 29 6 0.000000098 0.000000952 0.000000231 30 6 0.000000246 0.000001085 0.000000510 31 6 0.000000004 0.000000959 0.000000624 32 1 0.000000954 -0.000001013 0.000000244 33 1 0.000000992 0.000000221 0.000000771 34 1 -0.000000099 -0.000000146 -0.000000165 35 1 -0.000000047 0.000000908 0.000000339 36 1 -0.000000030 0.000000152 0.000000038 37 1 -0.000000010 -0.000000512 -0.000000169 38 1 -0.000000112 -0.000001207 -0.000000527 39 1 -0.000000638 -0.000001264 -0.000000901 40 1 -0.000000496 -0.000000554 -0.000000615 41 1 -0.000000265 0.000000125 -0.000000175 42 1 -0.000000045 0.000001102 0.000000426 43 1 0.000000278 0.000001389 0.000000700 44 1 0.000000592 0.000000516 0.000000526 45 1 0.000000526 -0.000000025 0.000000370 46 1 -0.000000704 0.000000511 -0.000000293 47 1 -0.000000705 0.000000966 -0.000000105 48 1 -0.000000569 0.000000953 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000090 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= 2.05D-11 DEPred=-2.89D-11 R=-7.08D-01 Trust test=-7.08D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00273 0.00308 0.00424 0.00784 Eigenvalues --- 0.00916 0.01024 0.01458 0.01550 0.01644 Eigenvalues --- 0.01821 0.01905 0.02047 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02225 0.02231 Eigenvalues --- 0.02239 0.02240 0.02261 0.02263 0.02270 Eigenvalues --- 0.02289 0.02299 0.02302 0.02342 0.02473 Eigenvalues --- 0.02515 0.02556 0.03004 0.03254 0.04385 Eigenvalues --- 0.04737 0.04971 0.05190 0.05425 0.05541 Eigenvalues --- 0.05611 0.05992 0.06727 0.06894 0.07239 Eigenvalues --- 0.07367 0.08478 0.08540 0.09519 0.12750 Eigenvalues --- 0.15182 0.15776 0.15824 0.15994 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16025 0.16103 0.16236 0.17309 0.17553 Eigenvalues --- 0.18874 0.19479 0.21105 0.22035 0.22269 Eigenvalues --- 0.22802 0.23067 0.23328 0.23503 0.23762 Eigenvalues --- 0.24171 0.24557 0.24832 0.24984 0.25003 Eigenvalues --- 0.25279 0.25654 0.25753 0.25919 0.27052 Eigenvalues --- 0.27699 0.29276 0.29579 0.30275 0.30645 Eigenvalues --- 0.32451 0.33240 0.34078 0.34540 0.34660 Eigenvalues --- 0.34717 0.34836 0.34969 0.35081 0.35497 Eigenvalues --- 0.35532 0.35571 0.35599 0.35610 0.35747 Eigenvalues --- 0.35808 0.35961 0.36046 0.36317 0.36415 Eigenvalues --- 0.38886 0.40569 0.40840 0.42486 0.42775 Eigenvalues --- 0.43330 0.43709 0.46097 0.46253 0.46826 Eigenvalues --- 0.46977 0.47239 0.47355 0.47626 0.47845 Eigenvalues --- 0.48417 0.48742 0.49624 0.51748 0.52243 Eigenvalues --- 0.52757 0.53228 0.54090 0.56035 0.60024 Eigenvalues --- 0.64982 0.67086 1.31241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.26581329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45501 0.54499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 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0.00000 -0.00000 0.00000 -0.00028 D98 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D100 0.00423 -0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01483 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01179 0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D115 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.229379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977878 7.926459 6.673222 2 9 0 -1.990507 10.818674 2.821756 3 9 0 2.366504 9.377845 -0.055833 4 8 0 1.084625 8.418792 4.468697 5 7 0 1.126012 11.196785 5.089676 6 7 0 2.141852 10.917932 5.937907 7 7 0 2.704248 12.620426 4.567912 8 7 0 -0.492098 7.381573 6.489921 9 7 0 3.768856 4.254725 11.990738 10 6 0 3.060095 11.794881 5.586279 11 6 0 1.482588 12.211083 4.283782 12 6 0 -0.101952 10.427923 5.115417 13 6 0 -0.055164 9.191391 4.179113 14 6 0 -1.350961 8.338838 4.373507 15 6 0 -1.368145 7.117329 3.443828 16 6 0 -1.477970 7.879393 5.803052 17 6 0 -2.193706 7.229008 8.033996 18 6 0 -0.874367 7.013050 7.765472 19 6 0 2.985215 4.722700 11.279105 20 6 0 0.121156 6.430267 8.682394 21 6 0 -0.114468 6.371695 10.060253 22 6 0 0.818125 5.810351 10.914306 23 6 0 2.013876 5.302210 10.397591 24 6 0 2.264533 5.362450 9.024178 25 6 0 1.322713 5.922970 8.178262 26 6 0 0.069158 9.649632 2.729423 27 6 0 1.178341 9.295794 1.965431 28 6 0 1.282416 9.735489 0.657637 29 6 0 0.319162 10.525741 0.057531 30 6 0 -0.792649 10.886019 0.808264 31 6 0 -0.894022 10.445749 2.114492 32 1 0 4.017899 11.846095 6.084921 33 1 0 0.829160 12.615853 3.524567 34 1 0 0.914576 7.975122 5.322581 35 1 0 -2.207730 8.973993 4.140202 36 1 0 -2.743957 7.003307 8.934628 37 1 0 -1.027611 6.782477 10.475267 38 1 0 0.628742 5.771029 11.980548 39 1 0 3.191935 4.968396 8.625185 40 1 0 1.511636 5.964382 7.112851 41 1 0 1.953744 8.678760 2.398046 42 1 0 0.439328 10.848499 -0.969362 43 1 0 -1.581460 11.502757 0.394730 44 1 0 -0.929557 11.081275 4.840449 45 1 0 -0.240725 10.104603 6.146319 46 1 0 -0.485589 6.499236 3.616793 47 1 0 -2.258746 6.512938 3.627403 48 1 0 -1.376593 7.427115 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481292 3.872870 5.596752 2.846854 0.000000 6 N 5.975050 5.176547 6.192516 3.085775 1.352474 7 N 7.664999 5.323166 5.657510 4.504082 2.188566 8 N 2.551392 5.245411 7.416441 2.765362 4.374336 9 N 9.342164 12.661987 13.165592 9.006978 10.139106 10 C 7.252810 5.839876 6.177100 4.068102 2.084469 11 C 6.630474 4.017301 5.257452 3.817596 1.343657 12 C 4.117648 2.996699 5.825613 2.421326 1.449036 13 C 4.045107 2.869847 4.882008 1.407084 2.499182 14 C 2.847035 2.994418 5.875213 2.438756 3.849176 15 C 3.697962 3.804506 5.595102 2.959771 5.056837 16 C 1.734686 4.217842 7.166022 2.939107 4.277233 17 C 1.718449 6.332017 9.531964 4.987424 5.952546 18 C 2.540095 6.337891 8.790239 4.084419 5.353974 19 C 8.187594 11.551859 12.269229 7.978408 9.147646 20 C 3.984893 7.619994 9.491386 4.757914 6.052855 21 C 4.699827 8.700056 10.841003 6.074037 7.037536 22 C 6.072425 9.922756 11.639091 6.958510 7.939445 23 C 6.758344 10.191160 11.225383 6.762276 7.981747 24 C 6.291582 9.292243 9.928765 5.611222 7.128534 25 C 4.977368 7.977311 8.990327 4.477352 6.114833 26 C 5.273263 2.370106 3.620679 2.360342 3.013540 27 C 6.427482 3.618570 2.346055 2.654101 3.657515 28 C 7.590123 4.070470 1.346178 4.036953 4.669350 29 C 7.835440 3.614045 2.349921 4.948086 5.140408 30 C 6.923291 2.343832 3.605760 4.796888 4.701949 31 C 5.609928 1.357046 4.059773 3.683189 3.673733 32 H 8.040556 6.914100 6.821160 4.791940 3.126520 33 H 6.811606 3.416770 5.066299 4.309520 2.133411 34 H 4.120412 4.772779 5.744829 0.977179 3.236984 35 H 2.847217 2.277792 6.220404 3.354960 4.117784 36 H 2.453749 7.245131 10.610544 6.050305 6.880812 37 H 4.423548 8.705991 11.364859 6.574036 7.288950 38 H 6.769142 10.780661 12.684770 7.977868 8.784658 39 H 7.115257 9.734641 9.771624 5.798481 7.453904 40 H 4.919223 7.364961 7.985772 3.632908 5.623165 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867058 4.503062 2.590631 5.991024 6.107764 43 H 7.359304 2.554553 4.506071 5.763337 5.428309 44 H 4.184201 2.295582 6.143229 3.359158 2.073842 45 H 3.537505 3.824180 6.767016 2.722669 2.043851 46 H 4.194071 4.642672 5.468912 2.622213 5.180117 47 H 3.433979 4.388665 6.570148 3.939312 5.960977 48 H 4.592931 3.472684 4.882122 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443900 6.430889 0.000000 9 N 9.147799 11.234620 7.628361 0.000000 10 C 1.317518 1.358390 5.736893 9.918336 0.000000 11 C 2.200682 1.319373 5.664857 11.310519 2.087643 12 C 2.439519 3.602997 3.364777 10.018062 3.476899 13 C 3.301693 4.418574 2.967523 10.000764 4.296873 14 C 4.615064 5.900382 2.476533 10.045632 5.733452 15 C 5.743265 6.937725 3.180561 10.374630 6.788145 16 C 4.728003 6.441577 1.300600 8.885655 5.997673 17 C 6.066202 8.066665 2.302805 7.749472 7.378411 18 C 5.261717 7.380619 1.381654 6.857168 6.564662 19 C 8.223171 10.367888 6.488265 1.157375 9.079075 20 C 5.635118 7.868887 2.467387 5.383664 6.855828 21 C 6.538577 8.783940 3.729574 4.825821 7.713964 22 C 7.252874 9.497963 4.874485 3.505067 8.320391 23 C 7.172273 9.381794 5.086603 2.591389 8.148501 24 C 6.356374 8.528180 4.254212 3.505784 7.336773 25 C 5.535325 7.732993 2.876031 4.827177 6.649527 26 C 4.024800 4.375998 4.427240 11.338640 4.659338 27 C 4.397755 4.489374 5.188990 11.516507 4.785079 28 C 5.478874 5.063074 6.534934 12.832005 5.629632 29 C 6.168860 5.515422 7.205525 13.915009 6.300039 30 C 5.909784 5.419540 6.682268 13.777849 6.204764 31 C 4.904894 4.867858 5.356781 12.554340 5.432174 32 H 2.098250 2.150949 6.358935 9.621309 1.081043 33 H 3.229598 2.145821 6.159281 12.256685 3.146701 34 H 3.247301 5.035008 1.921904 8.151845 4.389004 35 H 5.092102 6.132450 3.316682 10.937184 6.148051 36 H 6.940876 8.961204 3.345228 7.701380 8.237576 37 H 6.909061 9.105233 4.065547 5.629590 8.107758 38 H 8.080447 10.303840 5.830704 3.487061 9.115094 39 H 6.612194 8.674840 4.894371 3.488426 7.473502 40 H 5.129846 7.225092 2.532078 5.640190 6.222770 41 H 4.192838 4.561612 4.940473 10.718510 4.593371 42 H 7.114336 6.239471 8.278167 14.917366 7.123236 43 H 6.703124 6.085386 7.437891 14.684252 6.970047 44 H 3.265677 3.955731 4.074301 10.945479 4.121022 45 H 2.526185 4.182535 2.756110 9.189943 3.750480 46 H 5.640557 6.967686 3.005566 9.657178 6.670428 47 H 6.641359 7.925735 3.474131 10.553525 7.747657 48 H 6.090939 6.952288 4.187133 11.338843 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390306 1.551730 0.000000 14 C 4.799097 2.544550 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976789 2.526439 1.506924 2.481681 17 C 7.238806 4.809012 4.825395 3.916774 4.665154 18 C 6.685578 4.390988 4.275305 3.672912 4.351011 19 C 10.357041 8.948252 8.923171 8.919986 9.277799 20 C 7.390475 5.362308 5.285304 4.937234 5.489321 21 C 8.367596 6.395666 6.522424 6.143097 6.775305 22 C 9.239845 7.469647 7.586626 7.340316 7.892782 23 C 9.240858 7.658396 7.620769 7.538755 7.942767 24 C 8.365797 6.821853 6.596699 6.599956 6.885946 25 C 7.398169 5.630745 5.345495 5.240335 5.575130 26 C 3.312831 2.515549 1.525464 2.537308 2.998128 27 C 3.737142 3.583752 2.536301 3.621044 3.662780 28 C 4.395175 4.718871 3.806042 4.763717 4.652215 29 C 4.696289 5.076330 4.348339 5.118545 5.092278 30 C 4.360243 4.386169 3.844252 4.417103 4.634697 31 C 3.670218 3.103747 2.557295 3.122661 3.615288 32 H 3.131313 4.463667 5.222011 6.637353 7.638461 33 H 1.080377 2.860911 3.596859 4.875088 5.921861 34 H 4.398308 2.663171 1.930603 2.483081 3.078366 35 H 4.910989 2.738478 2.163866 1.091745 2.153379 36 H 8.161801 5.770144 5.884917 4.952566 5.661691 37 H 8.608447 6.547833 6.811026 6.305418 7.047640 38 H 10.071919 8.327701 8.545700 8.269217 8.869931 39 H 8.615461 7.278365 6.938652 7.076337 7.229018 40 H 6.857532 5.149428 4.634142 4.619146 4.804598 41 H 4.031785 3.830086 2.733258 3.865108 3.816631 42 H 5.526350 6.123268 5.431144 6.168451 6.055150 43 H 5.001483 5.062519 4.689727 5.088632 5.345510 44 H 2.721174 1.089682 2.184855 2.813641 4.225610 45 H 3.297895 1.089290 2.176761 2.737410 4.183102 46 H 6.078140 4.222278 2.783732 2.169244 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883810 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254476 5.762256 10.289563 6.767930 27 C 4.877449 7.243603 6.562393 10.531975 7.378785 28 C 6.126999 8.530917 7.911050 11.867736 8.756126 29 C 6.576006 8.989269 8.554289 12.911500 9.549889 30 C 5.870040 8.218752 7.962996 12.723885 9.093442 31 C 4.531297 6.861277 6.611912 11.480065 7.764793 32 H 6.783713 7.981254 7.079325 8.876302 7.159795 33 H 5.740069 7.647926 7.230399 11.273122 8.084919 34 H 2.442190 4.191643 3.177044 7.095489 3.782120 35 H 2.120322 4.266942 4.331943 9.798168 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581660 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686750 4.590302 2.148010 41 H 4.899971 7.146121 6.291427 9.776888 6.921497 42 H 7.639189 10.054553 9.629838 13.929533 10.619718 43 H 6.510715 8.774859 8.659404 13.612248 9.864807 44 H 3.388127 5.161083 5.010914 9.859675 6.123431 45 H 2.569079 3.955566 3.546950 8.106605 4.479216 46 H 2.769365 4.791859 4.198415 8.597301 5.102275 47 H 2.685192 4.464868 4.392065 9.447360 5.587818 48 H 3.436920 5.698831 5.407263 10.257759 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071568 9.026783 7.926130 6.719320 27 C 8.703324 9.610433 9.367398 8.153337 7.070788 28 C 10.083431 10.991885 10.726402 9.491419 8.431888 29 C 10.839676 11.847086 11.707868 10.528286 9.388232 30 C 10.316896 11.423182 11.445991 10.361342 9.133646 31 C 8.963299 10.092328 10.174556 9.141124 7.882813 32 H 7.927722 8.366105 8.089355 7.331519 6.835899 33 H 9.088186 10.046055 10.106007 9.215089 8.166710 34 H 5.106411 5.996909 5.840260 4.727605 3.540171 35 H 6.797109 8.065539 8.393978 7.543049 6.170794 36 H 2.929194 4.246257 5.260320 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057819 8.683169 7.416206 6.434553 42 H 11.916412 12.913094 12.745515 11.545516 10.426899 43 H 11.040932 12.199302 12.305708 11.267759 10.007577 44 H 7.077490 8.229749 8.540680 7.772435 6.543839 45 H 5.410122 6.503496 6.798494 6.086575 4.905016 46 H 6.455399 7.444994 7.325259 6.172136 4.940550 47 H 6.782288 7.941015 8.096704 7.135044 5.821102 48 H 7.837359 8.942382 8.944915 7.837928 6.554813 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628177 5.615811 6.433735 7.193986 7.204598 33 H 3.163594 3.684512 4.089160 4.080319 3.605675 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762427 4.037160 4.988914 5.045920 4.093911 36 H 7.308983 8.319233 9.601307 10.029612 9.215251 37 H 8.331962 9.143320 10.509157 11.151460 10.504533 38 H 10.046891 10.631490 12.014681 12.839839 12.369454 39 H 8.150197 8.193488 9.479096 10.608563 10.582978 40 H 5.905612 6.140466 7.479544 8.485608 8.323464 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987092 4.919338 4.974357 4.039230 45 H 3.460954 4.488624 5.708050 6.128962 5.423104 46 H 3.319663 3.649163 4.728190 5.434033 5.217852 47 H 4.008036 4.724404 5.634197 5.957531 5.405628 48 H 2.672065 3.194739 3.927614 4.237059 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469331 0.000000 33 H 3.109183 4.161250 0.000000 34 H 4.434734 5.019583 4.977604 0.000000 35 H 2.827613 7.126665 4.781721 3.484904 0.000000 36 H 7.860466 8.791822 8.575349 5.232225 5.211302 37 H 9.129072 8.388834 9.262187 5.634240 6.806502 38 H 11.023197 9.118729 10.880965 7.019134 8.931717 39 H 9.438514 7.378204 9.491185 5.013377 8.081847 40 H 7.131159 6.475534 7.588387 2.757648 5.632769 41 H 3.363394 5.280701 4.246697 3.182433 4.521077 42 H 3.383813 7.972721 4.844678 6.933304 6.052135 43 H 2.132467 7.990555 4.104381 6.554245 4.562392 44 H 2.799285 5.158583 2.679470 3.644374 2.562169 45 H 4.098634 4.601353 3.784787 2.558897 3.028513 46 H 4.242486 7.413633 6.257001 2.654885 3.060090 47 H 4.429262 8.595244 6.840417 3.883501 2.514429 48 H 3.070039 7.888270 5.749658 3.755756 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950895 2.470333 0.000000 41 H 8.222071 8.816227 10.101231 7.353718 5.458268 42 H 11.090890 12.233723 13.911030 11.584808 9.504031 43 H 9.722464 11.144730 13.113690 11.542251 9.239805 44 H 6.056746 7.088050 9.033716 8.287232 6.107850 45 H 4.864039 5.513212 7.319430 6.656467 4.598519 46 H 5.799456 6.885687 8.469027 6.399347 4.061699 47 H 5.351872 6.962872 8.869219 7.554691 5.163821 48 H 6.692008 8.110931 9.929665 8.105581 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973436 4.512985 0.000000 45 H 4.571462 7.186708 6.069034 1.770219 0.000000 46 H 3.490846 6.387830 6.051268 4.763352 4.411023 47 H 4.893584 6.870730 5.983910 4.909982 4.828809 48 H 3.557775 5.132192 4.545771 4.418211 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724505 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592804719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000013 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2838 2415. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000652 0.000000220 2 9 0.000000333 0.000001068 0.000000638 3 9 -0.000000331 0.000000444 -0.000000018 4 8 -0.000000087 -0.000000068 -0.000000084 5 7 0.000000558 0.000000056 0.000000216 6 7 0.000000976 -0.000000885 0.000000456 7 7 0.000000568 -0.000000551 0.000000544 8 7 -0.000000142 0.000000025 -0.000000187 9 7 -0.000000402 -0.000002088 -0.000000995 10 6 0.000000824 -0.000000583 0.000000176 11 6 0.000001169 0.000000193 0.000000454 12 6 0.000000301 0.000000026 0.000000337 13 6 0.000000056 0.000000240 0.000000229 14 6 -0.000000131 0.000000653 0.000000151 15 6 -0.000000580 0.000000775 -0.000000094 16 6 -0.000000213 0.000000441 -0.000000017 17 6 -0.000000070 0.000000209 -0.000000026 18 6 -0.000000279 -0.000000131 0.000000061 19 6 -0.000000679 -0.000001547 -0.000001148 20 6 -0.000000222 -0.000000499 -0.000000392 21 6 -0.000000110 -0.000000697 -0.000000272 22 6 -0.000000098 -0.000001127 -0.000000562 23 6 -0.000000269 -0.000001351 -0.000000660 24 6 -0.000000491 -0.000001127 -0.000000615 25 6 -0.000000371 -0.000000757 -0.000000538 26 6 0.000000011 0.000000555 0.000000272 27 6 -0.000000046 0.000000354 0.000000027 28 6 -0.000000129 0.000000617 0.000000048 29 6 -0.000000007 0.000000948 0.000000373 30 6 0.000000188 0.000001094 0.000000522 31 6 0.000000119 0.000000980 0.000000355 32 1 0.000000918 -0.000001096 0.000000248 33 1 0.000000900 0.000000186 0.000000786 34 1 -0.000000157 -0.000000080 -0.000000192 35 1 -0.000000010 0.000000900 0.000000330 36 1 -0.000000043 0.000000196 0.000000024 37 1 0.000000020 -0.000000518 -0.000000179 38 1 -0.000000105 -0.000001212 -0.000000531 39 1 -0.000000638 -0.000001282 -0.000000903 40 1 -0.000000497 -0.000000587 -0.000000578 41 1 -0.000000251 0.000000115 -0.000000112 42 1 -0.000000012 0.000001092 0.000000410 43 1 0.000000295 0.000001370 0.000000714 44 1 0.000000600 0.000000467 0.000000552 45 1 0.000000471 0.000000017 0.000000378 46 1 -0.000000688 0.000000539 -0.000000273 47 1 -0.000000686 0.000000999 -0.000000104 48 1 -0.000000574 0.000000976 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000066 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= -9.09D-12 DEPred=-3.23D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00294 0.00334 0.00432 0.00783 Eigenvalues --- 0.00894 0.01020 0.01464 0.01558 0.01647 Eigenvalues --- 0.01820 0.01905 0.02053 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02231 Eigenvalues --- 0.02239 0.02243 0.02261 0.02264 0.02270 Eigenvalues --- 0.02288 0.02299 0.02302 0.02343 0.02472 Eigenvalues --- 0.02517 0.02562 0.03001 0.03255 0.04399 Eigenvalues --- 0.04736 0.04958 0.05207 0.05408 0.05539 Eigenvalues --- 0.05611 0.06000 0.06736 0.06923 0.07171 Eigenvalues --- 0.07503 0.08508 0.08550 0.09542 0.12697 Eigenvalues --- 0.15342 0.15757 0.15836 0.15995 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16022 0.16109 0.16250 0.17317 0.17574 Eigenvalues --- 0.18852 0.19489 0.21188 0.22034 0.22274 Eigenvalues --- 0.22928 0.23106 0.23306 0.23564 0.23848 Eigenvalues --- 0.24174 0.24553 0.24825 0.24980 0.25003 Eigenvalues --- 0.25291 0.25649 0.25772 0.25936 0.27030 Eigenvalues --- 0.27689 0.29282 0.29588 0.30276 0.30706 Eigenvalues --- 0.32487 0.33243 0.34123 0.34550 0.34663 Eigenvalues --- 0.34717 0.34871 0.34977 0.35085 0.35502 Eigenvalues --- 0.35533 0.35571 0.35602 0.35612 0.35749 Eigenvalues --- 0.35809 0.35957 0.36045 0.36333 0.36422 Eigenvalues --- 0.39007 0.40595 0.40802 0.42493 0.42785 Eigenvalues --- 0.43294 0.43725 0.46101 0.46263 0.46824 Eigenvalues --- 0.46990 0.47263 0.47415 0.47634 0.47840 Eigenvalues --- 0.48411 0.48731 0.49693 0.51795 0.52382 Eigenvalues --- 0.52748 0.53222 0.54092 0.56006 0.59999 Eigenvalues --- 0.64942 0.67146 1.31197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.69310736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54819 0.45181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 -0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86312 -0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 -0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 -0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 -0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 -0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 0.00000 0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 -0.00000 0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 -0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 -0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 -0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 -0.00000 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D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.220287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926446 6.673217 2 9 0 -1.990499 10.818683 2.821764 3 9 0 2.366498 9.377838 -0.055838 4 8 0 1.084624 8.418782 4.468692 5 7 0 1.126020 11.196780 5.089674 6 7 0 2.141871 10.917917 5.937888 7 7 0 2.704246 12.620432 4.567910 8 7 0 -0.492098 7.381573 6.489922 9 7 0 3.768857 4.254742 11.990748 10 6 0 3.060108 11.794874 5.586261 11 6 0 1.482583 12.211090 4.283789 12 6 0 -0.101943 10.427917 5.115420 13 6 0 -0.055161 9.191387 4.179112 14 6 0 -1.350962 8.338839 4.373507 15 6 0 -1.368153 7.117332 3.443825 16 6 0 -1.477971 7.879391 5.803051 17 6 0 -2.193710 7.228995 8.033991 18 6 0 -0.874369 7.013045 7.765471 19 6 0 2.985215 4.722714 11.279112 20 6 0 0.121154 6.430267 8.682395 21 6 0 -0.114479 6.371682 10.060252 22 6 0 0.818115 5.810342 10.914307 23 6 0 2.013875 5.302218 10.397597 24 6 0 2.264540 5.362471 9.024185 25 6 0 1.322719 5.922985 8.178267 26 6 0 0.069159 9.649631 2.729423 27 6 0 1.178339 9.295789 1.965428 28 6 0 1.282413 9.735486 0.657634 29 6 0 0.319161 10.525744 0.057532 30 6 0 -0.792646 10.886026 0.808269 31 6 0 -0.894018 10.445753 2.114496 32 1 0 4.017918 11.846083 6.084892 33 1 0 0.829144 12.615869 3.524589 34 1 0 0.914577 7.975114 5.322578 35 1 0 -2.207729 8.973998 4.140206 36 1 0 -2.743964 7.003290 8.934621 37 1 0 -1.027629 6.782451 10.475263 38 1 0 0.628726 5.771011 11.980547 39 1 0 3.191949 4.968430 8.625195 40 1 0 1.511650 5.964407 7.112858 41 1 0 1.953739 8.678750 2.398040 42 1 0 0.439327 10.848503 -0.969360 43 1 0 -1.581455 11.502769 0.394738 44 1 0 -0.929549 11.081269 4.840458 45 1 0 -0.240711 10.104594 6.146322 46 1 0 -0.485599 6.499236 3.616786 47 1 0 -2.258756 6.512945 3.627400 48 1 0 -1.376603 7.427121 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648256 4.234181 4.799412 0.000000 5 N 5.481305 3.872863 5.596752 2.846859 0.000000 6 N 5.975071 5.176540 6.192500 3.085772 1.352474 7 N 7.665011 5.323153 5.657521 4.504096 2.188566 8 N 2.551392 5.245409 7.416443 2.765362 4.374335 9 N 9.342164 12.661981 13.165597 9.006978 10.139097 10 C 7.252829 5.839866 6.177090 4.068107 2.084469 11 C 6.630482 4.017290 5.257469 3.817612 1.343657 12 C 4.117658 2.996699 5.825614 2.421327 1.449036 13 C 4.045111 2.869847 4.882008 1.407085 2.499183 14 C 2.847034 2.994418 5.875212 2.438756 3.849177 15 C 3.697954 3.804507 5.595100 2.959770 5.056838 16 C 1.734686 4.217843 7.166021 2.939107 4.277236 17 C 1.718449 6.332019 9.531965 4.987427 5.952557 18 C 2.540095 6.337891 8.790241 4.084422 5.353978 19 C 8.187594 11.551853 12.269234 7.978408 9.147638 20 C 3.984893 7.619992 9.491389 4.757916 6.052855 21 C 4.699827 8.700056 10.841010 6.074044 7.037546 22 C 6.072424 9.922754 11.639098 6.958516 7.939450 23 C 6.758344 10.191155 11.225387 6.762277 7.981741 24 C 6.291582 9.292236 9.928766 5.611217 7.128518 25 C 4.977369 7.977305 8.990326 4.477347 6.114819 26 C 5.273266 2.370106 3.620679 2.360342 3.013538 27 C 6.427483 3.618570 2.346055 2.654101 3.657515 28 C 7.590123 4.070470 1.346178 4.036953 4.669348 29 C 7.835440 3.614045 2.349921 4.948086 5.140405 30 C 6.923293 2.343832 3.605760 4.796888 4.701944 31 C 5.609931 1.357046 4.059773 3.683189 3.673728 32 H 8.040578 6.914090 6.821143 4.791942 3.126520 33 H 6.811607 3.416758 5.066336 4.309541 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236987 35 H 2.847218 2.277793 6.220403 3.354960 4.117782 36 H 2.453749 7.245134 10.610545 6.050308 6.880825 37 H 4.423547 8.705995 11.364868 6.574047 7.288970 38 H 6.769142 10.780661 12.684780 7.977876 8.784669 39 H 7.115258 9.734632 9.771622 5.798471 7.453880 40 H 4.919225 7.364953 7.985767 3.632894 5.623141 41 H 6.569930 4.507313 2.584688 2.260651 3.777630 42 H 8.867058 4.503062 2.590631 5.991024 6.107761 43 H 7.359306 2.554553 4.506071 5.763337 5.428303 44 H 4.184206 2.295581 6.143234 3.359159 2.073841 45 H 3.537520 3.824182 6.767016 2.722668 2.043852 46 H 4.194064 4.642673 5.468910 2.622213 5.180119 47 H 3.433967 4.388666 6.570146 3.939312 5.960978 48 H 4.592924 3.472685 4.882120 3.366118 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443902 6.430893 0.000000 9 N 9.147792 11.234620 7.628361 0.000000 10 C 1.317518 1.358390 5.736898 9.918335 0.000000 11 C 2.200682 1.319373 5.664858 11.310514 2.087643 12 C 2.439520 3.602997 3.364771 10.018049 3.476900 13 C 3.301689 4.418579 2.967521 10.000761 4.296873 14 C 4.615064 5.900385 2.476534 10.045633 5.733454 15 C 5.743263 6.937731 3.180567 10.374641 6.788146 16 C 4.728011 6.441582 1.300600 8.885655 5.997681 17 C 6.066223 8.066677 2.302805 7.749472 7.378431 18 C 5.261729 7.380628 1.381654 6.857168 6.564675 19 C 8.223166 10.367890 6.488265 1.157375 9.079076 20 C 5.635124 7.868894 2.467387 5.383664 6.855838 21 C 6.538597 8.783957 3.729575 4.825820 7.713988 22 C 7.252889 9.497977 4.874485 3.505066 8.320410 23 C 7.172270 9.381797 5.086604 2.591389 8.148505 24 C 6.356356 8.528173 4.254212 3.505784 7.336761 25 C 5.535310 7.732987 2.876030 4.827176 6.649518 26 C 4.024790 4.376000 4.427239 11.338638 4.659331 27 C 4.397742 4.489383 5.188991 11.516508 4.785072 28 C 5.478859 5.063080 6.534935 12.832007 5.629622 29 C 6.168846 5.515420 7.205525 13.915010 6.300026 30 C 5.909772 5.419531 6.682268 13.777847 6.204751 31 C 4.904884 4.867851 5.356780 12.554337 5.432163 32 H 2.098250 2.150949 6.358942 9.621311 1.081043 33 H 3.229599 2.145821 6.159280 12.256680 3.146701 34 H 3.247298 5.035019 1.921905 8.151844 4.389009 35 H 5.092102 6.132447 3.316681 10.937182 6.148050 36 H 6.940901 8.961219 3.345228 7.701380 8.237600 37 H 6.909094 9.105259 4.065548 5.629589 8.107794 38 H 8.080469 10.303861 5.830705 3.487061 9.115122 39 H 6.612162 8.674823 4.894370 3.488426 7.473476 40 H 5.129814 7.225075 2.532077 5.640190 6.222746 41 H 4.192825 4.561628 4.940475 10.718514 4.593368 42 H 7.114321 6.239468 8.278167 14.917367 7.123222 43 H 6.703113 6.085373 7.437890 14.684248 6.970032 44 H 3.265679 3.955726 4.074291 10.945462 4.121022 45 H 2.526191 4.182535 2.756101 9.189924 3.750483 46 H 5.640555 6.967696 3.005574 9.657193 6.670431 47 H 6.641359 7.925739 3.474137 10.553539 7.747659 48 H 6.090934 6.952292 4.187138 11.338855 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390313 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897339 3.918863 2.562479 1.535149 0.000000 16 C 5.462294 2.976789 2.526440 1.506924 2.481681 17 C 7.238813 4.809017 4.825397 3.916774 4.665151 18 C 6.685582 4.390986 4.275306 3.672913 4.351014 19 C 10.357038 8.948239 8.923168 8.919987 9.277809 20 C 7.390477 5.362303 5.285303 4.937235 5.489327 21 C 8.367605 6.395667 6.522427 6.143099 6.775308 22 C 9.239852 7.469645 7.586628 7.340318 7.892788 23 C 9.240856 7.658385 7.620767 7.538757 7.942776 24 C 8.365788 6.821835 6.596692 6.599957 6.885958 25 C 7.398160 5.630728 5.345488 5.240336 5.575141 26 C 3.312837 2.515549 1.525465 2.537308 2.998128 27 C 3.737157 3.583753 2.536301 3.621043 3.662779 28 C 4.395188 4.718873 3.806042 4.763716 4.652213 29 C 4.696295 5.076330 4.348339 5.118545 5.092276 30 C 4.360241 4.386170 3.844252 4.417103 4.634697 31 C 3.670215 3.103747 2.557295 3.122661 3.615288 32 H 3.131313 4.463667 5.222009 6.637354 7.638461 33 H 1.080377 2.860910 3.596870 4.875091 5.921870 34 H 4.398318 2.663168 1.930602 2.483082 3.078370 35 H 4.910985 2.738477 2.163866 1.091745 2.153379 36 H 8.161809 5.770151 5.884921 4.952566 5.661687 37 H 8.608464 6.547842 6.811034 6.305420 7.047640 38 H 10.071931 8.327702 8.545704 8.269218 8.869935 39 H 8.615444 7.278341 6.938642 7.076338 7.229033 40 H 6.857516 5.149404 4.634130 4.619147 4.804613 41 H 4.031806 3.830087 2.733258 3.865108 3.816630 42 H 5.526355 6.123269 5.431144 6.168450 6.055148 43 H 5.001476 5.062519 4.689728 5.088632 5.345510 44 H 2.721169 1.089682 2.184854 2.813638 4.225607 45 H 3.297893 1.089290 2.176761 2.737411 4.183102 46 H 6.078150 4.222278 2.783732 2.169244 1.091266 47 H 6.848162 4.710950 3.512017 2.171325 1.091859 48 H 5.883816 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762257 10.289562 6.767930 27 C 4.877449 7.243604 6.562394 10.531976 7.378787 28 C 6.126999 8.530918 7.911051 11.867738 8.756128 29 C 6.576006 8.989270 8.554290 12.911501 9.549890 30 C 5.870040 8.218754 7.962996 12.723884 9.093442 31 C 4.531297 6.861279 6.611912 11.480062 7.764793 32 H 6.783722 7.981279 7.079342 8.876306 7.159809 33 H 5.740070 7.647926 7.230399 11.273118 8.084918 34 H 2.442192 4.191647 3.177047 7.095488 3.782122 35 H 2.120322 4.266942 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148011 41 H 4.899970 7.146123 6.291429 9.776892 6.921500 42 H 7.639189 10.054554 9.629839 13.929534 10.619719 43 H 6.510716 8.774860 8.659404 13.612245 9.864806 44 H 3.388123 5.161083 5.010907 9.859659 6.123421 45 H 2.569081 3.955574 3.546947 8.106588 4.479207 46 H 2.769365 4.791857 4.198419 8.597315 5.102284 47 H 2.685191 4.464863 4.392067 9.447373 5.587824 48 H 3.436920 5.698828 5.407265 10.257769 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032417 9.071571 9.026782 7.926126 6.719315 27 C 8.703330 9.610439 9.367400 8.153335 7.070786 28 C 10.083437 10.991891 10.726405 9.491418 8.431886 29 C 10.839681 11.847090 11.707870 10.528284 9.388229 30 C 10.316899 11.423184 11.445990 10.361338 9.133642 31 C 8.963301 10.092329 10.174554 9.141119 7.882809 32 H 7.927752 8.366132 8.089362 7.331508 6.835891 33 H 9.088190 10.046057 10.106004 9.215081 8.166703 34 H 5.106418 5.996914 5.840261 4.727600 3.540166 35 H 6.797109 8.065538 8.393977 7.543048 6.170793 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057826 8.683173 7.416206 6.434551 42 H 11.916416 12.913098 12.745516 11.545515 10.426898 43 H 11.040934 12.199303 12.305706 11.267755 10.007573 44 H 7.077486 8.229742 8.540666 7.772416 6.543820 45 H 5.410121 6.503491 6.798478 6.086552 4.904994 46 H 6.455405 7.445002 7.325272 6.172152 4.940565 47 H 6.782290 7.941020 8.096715 7.135061 5.821117 48 H 7.837363 8.942388 8.944924 7.837940 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628167 5.615798 6.433718 7.193967 7.204581 33 H 3.163611 3.684542 4.089191 4.080341 3.605684 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762427 4.037160 4.988913 5.045920 4.093911 36 H 7.308985 8.319234 9.601308 10.029613 9.215253 37 H 8.331969 9.143328 10.509165 11.151467 10.504538 38 H 10.046895 10.631498 12.014688 12.839845 12.369458 39 H 8.150190 8.193483 9.479092 10.608558 10.582972 40 H 5.905604 6.140459 7.479539 8.485602 8.323458 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739247 3.987095 4.919342 4.974361 4.039234 45 H 3.460955 4.488623 5.708050 6.128963 5.423106 46 H 3.319662 3.649161 4.728188 5.434031 5.217851 47 H 4.008035 4.724403 5.634195 5.957530 5.405628 48 H 2.672065 3.194738 3.927613 4.237057 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469318 0.000000 33 H 3.109188 4.161250 0.000000 34 H 4.434734 5.019586 4.977617 0.000000 35 H 2.827613 7.126665 4.781715 3.484905 0.000000 36 H 7.860468 8.791852 8.575349 5.232229 5.211301 37 H 9.129078 8.388878 9.262195 5.634250 6.806502 38 H 11.023200 9.118766 10.880969 7.019141 8.931717 39 H 9.438507 7.378177 9.491173 5.013368 8.081846 40 H 7.131152 6.475509 7.588375 2.757633 5.632768 41 H 3.363394 5.280692 4.246732 3.182434 4.521076 42 H 3.383813 7.972701 4.844700 6.933305 6.052135 43 H 2.132467 7.990537 4.104381 6.554245 4.562392 44 H 2.799287 5.158584 2.679461 3.644371 2.562164 45 H 4.098636 4.601357 3.784783 2.558892 3.028515 46 H 4.242485 7.413635 6.257016 2.654889 3.060090 47 H 4.429263 8.595246 6.840422 3.883505 2.514429 48 H 3.070039 7.888266 5.749669 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816237 10.101240 7.353714 5.458261 42 H 11.090891 12.233730 13.911036 11.584804 9.504027 43 H 9.722466 11.144735 13.113692 11.542244 9.239798 44 H 6.056748 7.088053 9.033712 8.287207 6.107826 45 H 4.864049 5.513221 7.319430 6.656437 4.598489 46 H 5.799453 6.885689 8.469034 6.399366 4.061719 47 H 5.351865 6.962868 8.869221 7.554712 5.163842 48 H 6.692004 8.110931 9.929669 8.105596 5.719780 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973440 4.512988 0.000000 45 H 4.571461 7.186709 6.069036 1.770219 0.000000 46 H 3.490845 6.387828 6.051267 4.763349 4.411023 47 H 4.893583 6.870729 5.983910 4.909978 4.828810 48 H 3.557774 5.132191 4.545771 4.418209 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724505 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4590569459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000062 0.000000676 0.000000183 2 9 0.000000347 0.000001045 0.000000598 3 9 -0.000000302 0.000000458 -0.000000047 4 8 -0.000000149 -0.000000013 -0.000000059 5 7 0.000000708 -0.000000157 0.000000346 6 7 0.000000422 -0.000000241 0.000000250 7 7 0.000001145 -0.000000384 0.000000224 8 7 -0.000000222 0.000000016 -0.000000080 9 7 -0.000000519 -0.000002017 -0.000001118 10 6 0.000000845 -0.000000897 0.000000538 11 6 0.000000740 -0.000000348 0.000000692 12 6 0.000000555 0.000000164 0.000000402 13 6 0.000000058 0.000000462 0.000000134 14 6 -0.000000151 0.000000577 0.000000145 15 6 -0.000000554 0.000000792 -0.000000090 16 6 -0.000000140 0.000000380 0.000000118 17 6 -0.000000109 0.000000229 0.000000036 18 6 -0.000000107 -0.000000083 -0.000000308 19 6 -0.000000344 -0.000001748 -0.000000834 20 6 -0.000000237 -0.000000505 -0.000000299 21 6 -0.000000128 -0.000000647 -0.000000343 22 6 -0.000000170 -0.000001042 -0.000000523 23 6 -0.000000394 -0.000001288 -0.000000710 24 6 -0.000000516 -0.000001136 -0.000000802 25 6 -0.000000384 -0.000000785 -0.000000580 26 6 0.000000050 0.000000516 0.000000198 27 6 -0.000000174 0.000000421 0.000000085 28 6 -0.000000122 0.000000564 0.000000170 29 6 0.000000004 0.000000966 0.000000315 30 6 0.000000148 0.000001099 0.000000529 31 6 0.000000206 0.000000861 0.000000522 32 1 0.000000945 -0.000001004 0.000000241 33 1 0.000000913 0.000000198 0.000000600 34 1 -0.000000153 -0.000000112 -0.000000154 35 1 -0.000000018 0.000000886 0.000000316 36 1 -0.000000054 0.000000179 0.000000048 37 1 0.000000034 -0.000000489 -0.000000175 38 1 -0.000000082 -0.000001190 -0.000000492 39 1 -0.000000622 -0.000001335 -0.000000904 40 1 -0.000000528 -0.000000621 -0.000000550 41 1 -0.000000251 0.000000146 -0.000000130 42 1 -0.000000012 0.000001102 0.000000391 43 1 0.000000272 0.000001379 0.000000690 44 1 0.000000604 0.000000420 0.000000564 45 1 0.000000485 0.000000032 0.000000284 46 1 -0.000000709 0.000000535 -0.000000284 47 1 -0.000000697 0.000000975 -0.000000112 48 1 -0.000000572 0.000000963 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000595 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 0.000000092 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= 5.91D-12 DEPred=-1.22D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00299 0.00421 0.00441 0.00756 Eigenvalues --- 0.00913 0.01023 0.01438 0.01555 0.01641 Eigenvalues --- 0.01821 0.01908 0.02049 0.02121 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02223 0.02231 Eigenvalues --- 0.02239 0.02240 0.02262 0.02264 0.02270 Eigenvalues --- 0.02289 0.02300 0.02303 0.02343 0.02482 Eigenvalues --- 0.02516 0.02558 0.03001 0.03254 0.04382 Eigenvalues --- 0.04736 0.04936 0.05191 0.05422 0.05542 Eigenvalues --- 0.05614 0.05994 0.06691 0.06757 0.07081 Eigenvalues --- 0.07370 0.08460 0.08540 0.09523 0.12788 Eigenvalues --- 0.15157 0.15754 0.15820 0.15994 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16028 0.16101 0.16247 0.17309 0.17469 Eigenvalues --- 0.18898 0.19449 0.21143 0.22033 0.22236 Eigenvalues --- 0.22967 0.23175 0.23286 0.23489 0.23801 Eigenvalues --- 0.24167 0.24569 0.24836 0.24976 0.25005 Eigenvalues --- 0.25293 0.25516 0.25744 0.25914 0.26883 Eigenvalues --- 0.27531 0.29221 0.29595 0.30247 0.30679 Eigenvalues --- 0.32447 0.33228 0.34065 0.34536 0.34661 Eigenvalues --- 0.34714 0.34825 0.34964 0.35083 0.35498 Eigenvalues --- 0.35532 0.35570 0.35599 0.35611 0.35752 Eigenvalues --- 0.35808 0.35954 0.36041 0.36315 0.36405 Eigenvalues --- 0.38812 0.40563 0.40814 0.42473 0.42763 Eigenvalues --- 0.43271 0.43686 0.46090 0.46171 0.46832 Eigenvalues --- 0.47036 0.47260 0.47378 0.47614 0.47830 Eigenvalues --- 0.48379 0.48716 0.49747 0.51795 0.52410 Eigenvalues --- 0.52747 0.53246 0.54095 0.55979 0.59995 Eigenvalues --- 0.64924 0.67058 1.31198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.11693729D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34823172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00001 0.00001 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92670 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 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 0.000250 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.610692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977878 7.926458 6.673223 2 9 0 -1.990523 10.818662 2.821741 3 9 0 2.366511 9.377856 -0.055825 4 8 0 1.084622 8.418812 4.468704 5 7 0 1.126000 11.196788 5.089689 6 7 0 2.141804 10.917955 5.937969 7 7 0 2.704274 12.620389 4.567931 8 7 0 -0.492097 7.381575 6.489917 9 7 0 3.768866 4.254720 11.990721 10 6 0 3.060070 11.794882 5.586346 11 6 0 1.482620 12.211050 4.283768 12 6 0 -0.101970 10.427936 5.115411 13 6 0 -0.055172 9.191400 4.179112 14 6 0 -1.350964 8.338838 4.373504 15 6 0 -1.368139 7.117329 3.443826 16 6 0 -1.477973 7.879394 5.803049 17 6 0 -2.193702 7.229009 8.033996 18 6 0 -0.874363 7.013053 7.765468 19 6 0 2.985224 4.722697 11.279090 20 6 0 0.121162 6.430270 8.682388 21 6 0 -0.114443 6.371733 10.060252 22 6 0 0.818152 5.810386 10.914302 23 6 0 2.013884 5.302209 10.397579 24 6 0 2.264521 5.362414 9.024161 25 6 0 1.322700 5.922936 8.178247 26 6 0 0.069152 9.649635 2.729420 27 6 0 1.178340 9.295803 1.965434 28 6 0 1.282418 9.735494 0.657639 29 6 0 0.319160 10.525738 0.057527 30 6 0 -0.792657 10.886010 0.808254 31 6 0 -0.894032 10.445743 2.114483 32 1 0 4.017855 11.846105 6.085024 33 1 0 0.829227 12.615797 3.524511 34 1 0 0.914572 7.975140 5.322588 35 1 0 -2.207736 8.973989 4.140198 36 1 0 -2.743951 7.003306 8.934630 37 1 0 -1.027570 6.782544 10.475271 38 1 0 0.628786 5.771091 11.980548 39 1 0 3.191908 4.968332 8.625162 40 1 0 1.511607 5.964323 7.112833 41 1 0 1.953746 8.678777 2.398056 42 1 0 0.439329 10.848493 -0.969367 43 1 0 -1.581470 11.502741 0.394715 44 1 0 -0.929569 11.081291 4.840431 45 1 0 -0.240758 10.104618 6.146312 46 1 0 -0.485577 6.499244 3.616792 47 1 0 -2.258735 6.512931 3.627402 48 1 0 -1.376590 7.427113 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916668 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648249 4.234180 4.799413 0.000000 5 N 5.481282 3.872890 5.596757 2.846838 0.000000 6 N 5.975014 5.176568 6.192573 3.085789 1.352474 7 N 7.664991 5.323205 5.657492 4.504040 2.188566 8 N 2.551392 5.245413 7.416436 2.765358 4.374327 9 N 9.342162 12.661994 13.165576 9.006973 10.139098 10 C 7.252780 5.839909 6.177146 4.068092 2.084470 11 C 6.630480 4.017336 5.257406 3.817548 1.343657 12 C 4.117646 2.996702 5.825612 2.421324 1.449036 13 C 4.045105 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994416 5.875214 2.438757 3.849175 15 C 3.697966 3.804500 5.595101 2.959775 5.056835 16 C 1.734685 4.217843 7.166021 2.939105 4.277226 17 C 1.718450 6.332021 9.531961 4.987418 5.952532 18 C 2.540095 6.337895 8.790233 4.084414 5.353960 19 C 8.187592 11.551865 12.269213 7.978402 9.147636 20 C 3.984892 7.619999 9.491376 4.757908 6.052841 21 C 4.699829 8.700051 10.840983 6.074018 7.037496 22 C 6.072425 9.922753 11.639070 6.958493 7.939409 23 C 6.758342 10.191165 11.225369 6.762270 7.981736 24 C 6.291579 9.292257 9.928762 5.611231 7.128549 25 C 4.977365 7.977326 8.990326 4.477364 6.114851 26 C 5.273264 2.370106 3.620679 2.360342 3.013549 27 C 6.427482 3.618570 2.346055 2.654102 3.657520 28 C 7.590125 4.070471 1.346177 4.036954 4.669359 29 C 7.835442 3.614045 2.349920 4.948086 5.140424 30 C 6.923294 2.343832 3.605760 4.796888 4.701969 31 C 5.609931 1.357046 4.059773 3.683189 3.673751 32 H 8.040515 6.914134 6.821232 4.791939 3.126520 33 H 6.811632 3.416807 5.066193 4.309456 2.133411 34 H 4.120406 4.772779 5.744829 0.977179 3.236968 35 H 2.847219 2.277791 6.220407 3.354960 4.117787 36 H 2.453750 7.245136 10.610541 6.050299 6.880798 37 H 4.423551 8.705977 11.364832 6.574007 7.288889 38 H 6.769145 10.780653 12.684743 7.977845 8.784609 39 H 7.115253 9.734662 9.771628 5.798500 7.453940 40 H 4.919218 7.364984 7.985783 3.632939 5.623211 41 H 6.569928 4.507313 2.584689 2.260651 3.777623 42 H 8.867061 4.503062 2.590630 5.991024 6.107780 43 H 7.359308 2.554554 4.506071 5.763337 5.428331 44 H 4.184216 2.295584 6.143220 3.359157 2.073845 45 H 3.537490 3.824174 6.767018 2.722672 2.043848 46 H 4.194076 4.642665 5.468906 2.622217 5.180109 47 H 3.433985 4.388660 6.570149 3.939315 5.960975 48 H 4.592934 3.472675 4.882124 3.366126 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443880 6.430863 0.000000 9 N 9.147778 11.234572 7.628360 0.000000 10 C 1.317518 1.358390 5.736865 9.918290 0.000000 11 C 2.200681 1.319373 5.664842 11.310492 2.087643 12 C 2.439517 3.602998 3.364786 10.018076 3.476898 13 C 3.301708 4.418562 2.967523 10.000765 4.296878 14 C 4.615065 5.900376 2.476532 10.045630 5.733450 15 C 5.743275 6.937711 3.180557 10.374621 6.788147 16 C 4.727985 6.441564 1.300600 8.885654 5.997654 17 C 6.066157 8.066645 2.302805 7.749470 7.378368 18 C 5.261680 7.380590 1.381653 6.857167 6.564620 19 C 8.223147 10.367841 6.488264 1.157375 9.079028 20 C 5.635082 7.868850 2.467387 5.383663 6.855781 21 C 6.538502 8.783875 3.729570 4.825820 7.713879 22 C 7.252807 9.497896 4.874481 3.505066 8.320307 23 C 7.172245 9.381749 5.086603 2.591389 8.148453 24 C 6.356388 8.528163 4.254215 3.505784 7.336765 25 C 5.535340 7.732982 2.876034 4.827176 6.649524 26 C 4.024837 4.375999 4.427238 11.338637 4.659367 27 C 4.397804 4.489358 5.188986 11.516497 4.785113 28 C 5.478928 5.063070 6.534931 12.831994 5.629679 29 C 6.168911 5.515440 7.205522 13.915001 6.300092 30 C 5.909827 5.419572 6.682267 13.777847 6.204814 31 C 4.904929 4.867884 5.356781 12.554340 5.432213 32 H 2.098250 2.150950 6.358902 9.621246 1.081043 33 H 3.229598 2.145821 6.159271 12.256663 3.146701 34 H 3.247300 5.034966 1.921899 8.151842 4.388982 35 H 5.092100 6.132458 3.316682 10.937183 6.148054 36 H 6.940825 8.961185 3.345228 7.701376 8.237528 37 H 6.908955 9.105150 4.065539 5.629590 8.107646 38 H 8.080358 10.303758 5.830700 3.487061 9.114989 39 H 6.612242 8.674843 4.894375 3.488425 7.473525 40 H 5.129905 7.225109 2.532086 5.640191 6.222807 41 H 4.192884 4.561575 4.940467 10.718497 4.593394 42 H 7.114389 6.239491 8.278164 14.917357 7.123293 43 H 6.703164 6.085431 7.437892 14.684252 6.970099 44 H 3.265670 3.955742 4.074320 10.945502 4.121022 45 H 2.526168 4.182536 2.756121 9.189968 3.750470 46 H 5.640568 6.967657 3.005562 9.657167 6.670424 47 H 6.641363 7.925723 3.474125 10.553511 7.747655 48 H 6.090961 6.952281 4.187130 11.338834 6.994993 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390287 1.551731 0.000000 14 C 4.799091 2.544551 1.563242 0.000000 15 C 5.897315 3.918865 2.562479 1.535149 0.000000 16 C 5.462286 2.976793 2.526439 1.506924 2.481681 17 C 7.238804 4.809013 4.825393 3.916775 4.665156 18 C 6.685565 4.390993 4.275304 3.672911 4.351009 19 C 10.357016 8.948265 8.923172 8.919984 9.277790 20 C 7.390456 5.362317 5.285303 4.937233 5.489317 21 C 8.367556 6.395654 6.522411 6.143093 6.775305 22 C 9.239805 7.469640 7.586615 7.340311 7.892780 23 C 9.240834 7.658408 7.620770 7.538753 7.942759 24 C 8.365793 6.821885 6.596711 6.599957 6.885933 25 C 7.398170 5.630779 5.345509 5.240337 5.575117 26 C 3.312814 2.515549 1.525465 2.537307 2.998126 27 C 3.737101 3.583752 2.536301 3.621044 3.662779 28 C 4.395142 4.718871 3.806043 4.763718 4.652213 29 C 4.696279 5.076329 4.348339 5.118545 5.092274 30 C 4.360254 4.386170 3.844252 4.417103 4.634693 31 C 3.670229 3.103748 2.557295 3.122661 3.615283 32 H 3.131313 4.463665 5.222021 6.637351 7.638467 33 H 1.080376 2.860914 3.596826 4.875079 5.921831 34 H 4.398268 2.663172 1.930603 2.483080 3.078369 35 H 4.910999 2.738477 2.163866 1.091745 2.153380 36 H 8.161802 5.770145 5.884916 4.952568 5.661694 37 H 8.608393 6.547802 6.811002 6.305409 7.047643 38 H 10.071868 8.327683 8.545684 8.269211 8.869931 39 H 8.615471 7.278411 6.938673 7.076340 7.229001 40 H 6.857554 5.149482 4.634171 4.619151 4.804578 41 H 4.031728 3.830085 2.733257 3.865108 3.816632 42 H 5.526341 6.123267 5.431144 6.168451 6.055147 43 H 5.001508 5.062519 4.689728 5.088632 5.345506 44 H 2.721192 1.089682 2.184857 2.813652 4.225618 45 H 3.297902 1.089290 2.176760 2.737404 4.183099 46 H 6.078108 4.222279 2.783731 2.169243 1.091266 47 H 6.848146 4.710952 3.512017 2.171325 1.091859 48 H 5.883794 4.244583 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605566 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717629 3.027202 2.500960 3.716560 1.399087 22 C 5.973097 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196427 4.265790 1.434014 2.792275 24 C 5.542292 4.933594 3.763178 2.452214 2.418907 25 C 4.160896 3.753893 2.487132 3.717497 1.398299 26 C 3.869696 6.254475 5.762254 10.289560 6.767928 27 C 4.877448 7.243600 6.562388 10.531966 7.378779 28 C 6.126999 8.530916 7.911045 11.867725 8.756120 29 C 6.576006 8.989269 8.554287 12.911493 9.549885 30 C 5.870041 8.218755 7.962996 12.723883 9.093441 31 C 4.531298 6.861279 6.611912 11.480065 7.764794 32 H 6.783688 7.981197 7.079271 8.876237 7.159734 33 H 5.740072 7.647943 7.230400 11.273102 8.084912 34 H 2.442187 4.191635 3.177037 7.095484 3.782113 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597053 2.932723 37 H 4.820331 2.742082 2.723901 4.581660 2.158265 38 H 6.858925 5.066284 4.644224 2.672822 3.401478 39 H 6.184366 5.870684 4.631902 2.673273 3.401473 40 H 3.784259 4.022100 2.686749 4.590302 2.148010 41 H 4.899968 7.146116 6.291419 9.776875 6.921487 42 H 7.639190 10.054554 9.629836 13.929524 10.619713 43 H 6.510717 8.774863 8.659406 13.612248 9.864808 44 H 3.388145 5.161101 5.010933 9.859698 6.123452 45 H 2.569076 3.955562 3.546956 8.106630 4.479230 46 H 2.769366 4.791862 4.198413 8.597290 5.102270 47 H 2.685191 4.464871 4.392061 9.447347 5.587811 48 H 3.436920 5.698833 5.407261 10.257750 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032400 9.071556 9.026780 7.926138 6.719329 27 C 8.703306 9.610416 9.367390 8.153340 7.070793 28 C 10.083414 10.991868 10.726393 9.491419 8.431891 29 C 10.839662 11.847072 11.707862 10.528289 9.388236 30 C 10.316886 11.423172 11.445989 10.361349 9.133654 31 C 8.963290 10.092320 10.174557 9.141134 7.882824 32 H 7.927614 8.365998 8.089290 7.331503 6.835888 33 H 9.088166 10.046031 10.105991 9.215084 8.166710 34 H 5.106393 5.996893 5.840256 4.727614 3.540184 35 H 6.797106 8.065536 8.393978 7.543052 6.170797 36 H 2.929202 4.246261 5.260317 5.271179 4.275156 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390767 3.867266 3.388249 2.140641 1.082823 41 H 8.264932 9.057798 8.683157 7.416206 6.434555 42 H 11.916398 12.913079 12.745507 11.545517 10.426903 43 H 11.040925 12.199295 12.305708 11.267768 10.007587 44 H 7.077492 8.229755 8.540702 7.772474 6.543879 45 H 5.410112 6.503495 6.798516 6.086619 4.905061 46 H 6.455399 7.444991 7.325249 6.172120 4.940534 47 H 6.782292 7.941015 8.096692 7.135022 5.821079 48 H 7.837359 8.942380 8.944907 7.837917 6.554803 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628216 5.615862 6.433801 7.194055 7.204658 33 H 3.163542 3.684422 4.089069 4.080257 3.605652 34 H 3.200498 3.617209 4.999591 5.880555 5.636222 35 H 2.762429 4.037162 4.988917 5.045923 4.093913 36 H 7.308983 8.319230 9.601306 10.029613 9.215255 37 H 8.331939 9.143294 10.509132 11.151438 10.504514 38 H 10.046873 10.631467 12.014658 12.839820 12.369440 39 H 8.150213 8.193499 9.479104 10.608573 10.582992 40 H 5.905634 6.140483 7.479559 8.485622 8.323482 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987086 4.919330 4.974348 4.039224 45 H 3.460954 4.488626 5.708052 6.128960 5.423101 46 H 3.319657 3.649157 4.728183 5.434025 5.217844 47 H 4.008034 4.724404 5.634196 5.957530 5.405626 48 H 2.672064 3.194741 3.927615 4.237056 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469377 0.000000 33 H 3.109170 4.161250 0.000000 34 H 4.434734 5.019566 4.977556 0.000000 35 H 2.827614 7.126667 4.781734 3.484903 0.000000 36 H 7.860469 8.791755 8.575374 5.232217 5.211304 37 H 9.129054 8.388696 9.262159 5.634211 6.806494 38 H 11.023184 9.118595 10.880934 7.019112 8.931713 39 H 9.438532 7.378228 9.491187 5.013397 8.081853 40 H 7.131180 6.475571 7.588399 2.757683 5.632776 41 H 3.363394 5.280743 4.246596 3.182433 4.521078 42 H 3.383812 7.972798 4.844618 6.933304 6.052138 43 H 2.132467 7.990617 4.104385 6.554245 4.562394 44 H 2.799282 5.158580 2.679499 3.644379 2.562179 45 H 4.098631 4.601339 3.784802 2.558903 3.028501 46 H 4.242478 7.413636 6.256952 2.654888 3.060090 47 H 4.429260 8.595244 6.840399 3.883501 2.514431 48 H 3.070033 7.888292 5.749622 3.755760 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316953 0.000000 38 H 4.708643 2.456097 0.000000 39 H 6.282620 4.951592 4.297981 0.000000 40 H 4.744281 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816198 10.101204 7.353727 5.458285 42 H 11.090892 12.233702 13.911010 11.584816 9.504044 43 H 9.722470 11.144715 13.113678 11.542266 9.239822 44 H 6.056765 7.088035 9.033712 8.287281 6.107906 45 H 4.864034 5.513178 7.319417 6.656526 4.598586 46 H 5.799460 6.885692 8.469028 6.399325 4.061674 47 H 5.351876 6.962885 8.869225 7.554661 5.163786 48 H 6.692010 8.110932 9.929664 8.105567 5.719751 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973426 4.512980 0.000000 45 H 4.571465 7.186706 6.069030 1.770219 0.000000 46 H 3.490842 6.387822 6.051260 4.763358 4.411024 47 H 4.893585 6.870730 5.983908 4.909993 4.828804 48 H 3.557780 5.132190 4.545764 4.418214 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597629241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000011 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 199. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000182 0.000000676 0.000000310 2 9 0.000000485 0.000001033 0.000000565 3 9 -0.000000024 0.000000343 -0.000000235 4 8 0.000000025 -0.000000164 -0.000000135 5 7 0.000000707 0.000000214 0.000000144 6 7 0.000000808 -0.000000368 0.000000496 7 7 0.000000853 0.000000080 0.000000690 8 7 -0.000000487 0.000000203 -0.000000224 9 7 -0.000000535 -0.000001988 -0.000001140 10 6 0.000000930 -0.000001413 0.000000106 11 6 0.000000658 -0.000000500 0.000000597 12 6 0.000000483 -0.000000229 0.000000298 13 6 -0.000000150 0.000000649 0.000000017 14 6 -0.000000215 0.000000566 0.000000156 15 6 -0.000000494 0.000000932 0.000000008 16 6 0.000000398 0.000000284 0.000000045 17 6 -0.000000153 0.000000191 -0.000000159 18 6 -0.000000093 -0.000000127 0.000000067 19 6 -0.000000310 -0.000001765 -0.000000776 20 6 -0.000000248 -0.000000488 -0.000000352 21 6 -0.000000140 -0.000000719 -0.000000466 22 6 -0.000000107 -0.000001132 -0.000000552 23 6 -0.000000447 -0.000001265 -0.000000732 24 6 -0.000000461 -0.000001101 -0.000000702 25 6 -0.000000438 -0.000000667 -0.000000532 26 6 -0.000000055 0.000000602 0.000000334 27 6 0.000000023 0.000000381 -0.000000068 28 6 -0.000000531 0.000000662 0.000000569 29 6 0.000000054 0.000000978 0.000000190 30 6 0.000000255 0.000001099 0.000000457 31 6 0.000000089 0.000000925 0.000000689 32 1 0.000000951 -0.000001013 0.000000209 33 1 0.000000863 0.000000253 0.000000687 34 1 -0.000000144 -0.000000252 -0.000000129 35 1 -0.000000049 0.000000895 0.000000314 36 1 -0.000000063 0.000000200 0.000000024 37 1 0.000000020 -0.000000578 -0.000000150 38 1 -0.000000110 -0.000001234 -0.000000507 39 1 -0.000000616 -0.000001259 -0.000000889 40 1 -0.000000494 -0.000000565 -0.000000561 41 1 -0.000000263 0.000000105 -0.000000195 42 1 -0.000000043 0.000001099 0.000000415 43 1 0.000000284 0.000001388 0.000000707 44 1 0.000000586 0.000000467 0.000000400 45 1 0.000000397 0.000000160 0.000000424 46 1 -0.000000705 0.000000510 -0.000000282 47 1 -0.000000724 0.000000961 -0.000000105 48 1 -0.000000584 0.000000970 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000090 Search for a local minimum. Step number 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= -1.59D-11 DEPred=-7.61D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00250 0.00308 0.00434 0.00786 Eigenvalues --- 0.00910 0.01027 0.01455 0.01538 0.01648 Eigenvalues --- 0.01821 0.01907 0.02044 0.02123 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02226 0.02231 Eigenvalues --- 0.02239 0.02243 0.02262 0.02265 0.02272 Eigenvalues --- 0.02290 0.02299 0.02301 0.02347 0.02468 Eigenvalues --- 0.02517 0.02563 0.03002 0.03251 0.04391 Eigenvalues --- 0.04747 0.04980 0.05205 0.05427 0.05545 Eigenvalues --- 0.05615 0.05989 0.06732 0.06952 0.07251 Eigenvalues --- 0.07428 0.08493 0.08542 0.09546 0.12769 Eigenvalues --- 0.15394 0.15781 0.15836 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16017 Eigenvalues --- 0.16024 0.16101 0.16269 0.17320 0.17668 Eigenvalues --- 0.18891 0.19507 0.21167 0.22035 0.22284 Eigenvalues --- 0.22864 0.23075 0.23325 0.23475 0.23758 Eigenvalues --- 0.24173 0.24559 0.24823 0.24983 0.25004 Eigenvalues --- 0.25315 0.25632 0.25791 0.25996 0.26925 Eigenvalues --- 0.27654 0.29335 0.29640 0.30300 0.30728 Eigenvalues --- 0.32498 0.33236 0.34102 0.34551 0.34669 Eigenvalues --- 0.34717 0.34837 0.34976 0.35085 0.35501 Eigenvalues --- 0.35533 0.35571 0.35599 0.35616 0.35751 Eigenvalues --- 0.35806 0.35953 0.36045 0.36325 0.36422 Eigenvalues --- 0.38917 0.40647 0.40820 0.42462 0.42774 Eigenvalues --- 0.43336 0.43732 0.46095 0.46211 0.46817 Eigenvalues --- 0.47111 0.47260 0.47396 0.47631 0.47884 Eigenvalues --- 0.48445 0.48764 0.49875 0.51804 0.52415 Eigenvalues --- 0.52772 0.53189 0.54085 0.56072 0.60066 Eigenvalues --- 0.65156 0.67128 1.31138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.67772999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59163 0.40837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 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-3.13400 -0.00000 0.00000 -0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 0.00000 -0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 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=-4.114078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926448 6.673219 2 9 0 -1.990514 10.818672 2.821749 3 9 0 2.366504 9.377847 -0.055830 4 8 0 1.084620 8.418799 4.468698 5 7 0 1.126009 11.196781 5.089686 6 7 0 2.141827 10.917934 5.937945 7 7 0 2.704273 12.620394 4.567928 8 7 0 -0.492099 7.381577 6.489919 9 7 0 3.768869 4.254740 11.990731 10 6 0 3.060088 11.794867 5.586320 11 6 0 1.482615 12.211058 4.283777 12 6 0 -0.101961 10.427929 5.115414 13 6 0 -0.055170 9.191395 4.179112 14 6 0 -1.350966 8.338840 4.373505 15 6 0 -1.368150 7.117332 3.443825 16 6 0 -1.477974 7.879393 5.803050 17 6 0 -2.193707 7.228998 8.033992 18 6 0 -0.874367 7.013049 7.765469 19 6 0 2.985225 4.722713 11.279098 20 6 0 0.121159 6.430270 8.682390 21 6 0 -0.114460 6.371707 10.060250 22 6 0 0.818136 5.810366 10.914303 23 6 0 2.013883 5.302219 10.397586 24 6 0 2.264535 5.362450 9.024171 25 6 0 1.322712 5.922967 8.178255 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178338 9.295796 1.965431 28 6 0 1.282415 9.735490 0.657637 29 6 0 0.319161 10.525741 0.057529 30 6 0 -0.792653 10.886018 0.808260 31 6 0 -0.894027 10.445748 2.114488 32 1 0 4.017881 11.846081 6.084983 33 1 0 0.829208 12.615819 3.524540 34 1 0 0.914571 7.975129 5.322584 35 1 0 -2.207736 8.973995 4.140203 36 1 0 -2.743958 7.003291 8.934624 37 1 0 -1.027600 6.782494 10.475266 38 1 0 0.628758 5.771051 11.980546 39 1 0 3.191934 4.968392 8.625176 40 1 0 1.511631 5.964373 7.112844 41 1 0 1.953741 8.678764 2.398048 42 1 0 0.439328 10.848498 -0.969364 43 1 0 -1.581463 11.502754 0.394724 44 1 0 -0.929559 11.081285 4.840436 45 1 0 -0.240747 10.104611 6.146314 46 1 0 -0.485592 6.499242 3.616787 47 1 0 -2.258749 6.512940 3.627401 48 1 0 -1.376602 7.427119 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481294 3.872882 5.596757 2.846845 0.000000 6 N 5.975035 5.176559 6.192551 3.085782 1.352474 7 N 7.665003 5.323190 5.657503 4.504056 2.188566 8 N 2.551392 5.245412 7.416438 2.765358 4.374325 9 N 9.342163 12.661987 13.165579 9.006972 10.139086 10 C 7.252800 5.839896 6.177128 4.068094 2.084469 11 C 6.630486 4.017323 5.257427 3.817568 1.343656 12 C 4.117656 2.996699 5.825612 2.421326 1.449036 13 C 4.045110 2.869846 4.882008 1.407085 2.499181 14 C 2.847035 2.994417 5.875214 2.438757 3.849175 15 C 3.697958 3.804501 5.595101 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939105 4.277228 17 C 1.718449 6.332024 9.531962 4.987422 5.952543 18 C 2.540095 6.337895 8.790235 4.084416 5.353964 19 C 8.187593 11.551859 12.269217 7.978402 9.147626 20 C 3.984893 7.619996 9.491380 4.757909 6.052841 21 C 4.699828 8.700056 10.840994 6.074029 7.037515 22 C 6.072425 9.922755 11.639080 6.958502 7.939422 23 C 6.758343 10.191160 11.225373 6.762270 7.981728 24 C 6.291581 9.292245 9.928758 5.611220 7.128522 25 C 4.977367 7.977315 8.990321 4.477352 6.114824 26 C 5.273266 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669357 29 C 7.835444 3.614045 2.349921 4.948086 5.140419 30 C 6.923296 2.343832 3.605760 4.796888 4.701962 31 C 5.609934 1.357046 4.059773 3.683188 3.673745 32 H 8.040538 6.914121 6.821203 4.791937 3.126520 33 H 6.811631 3.416794 5.066241 4.309484 2.133411 34 H 4.120410 4.772779 5.744829 0.977179 3.236972 35 H 2.847218 2.277792 6.220407 3.354960 4.117785 36 H 2.453750 7.245139 10.610542 6.050303 6.880811 37 H 4.423550 8.705990 11.364849 6.574026 7.288926 38 H 6.769144 10.780659 12.684758 7.977858 8.784632 39 H 7.115256 9.734644 9.771617 5.798481 7.453896 40 H 4.919221 7.364967 7.985769 3.632912 5.623164 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867062 4.503062 2.590631 5.991024 6.107776 43 H 7.359311 2.554553 4.506071 5.763337 5.428323 44 H 4.184223 2.295579 6.143221 3.359158 2.073843 45 H 3.537504 3.824173 6.767019 2.722674 2.043850 46 H 4.194068 4.642667 5.468907 2.622216 5.180113 47 H 3.433972 4.388662 6.570149 3.939314 5.960976 48 H 4.592927 3.472677 4.882124 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443880 6.430867 0.000000 9 N 9.147767 11.234569 7.628360 0.000000 10 C 1.317518 1.358390 5.736868 9.918284 0.000000 11 C 2.200682 1.319373 5.664843 11.310485 2.087643 12 C 2.439518 3.602997 3.364779 10.018062 3.476899 13 C 3.301701 4.418567 2.967521 10.000761 4.296875 14 C 4.615062 5.900378 2.476533 10.045631 5.733449 15 C 5.743270 6.937717 3.180563 10.374632 6.788145 16 C 4.727990 6.441568 1.300600 8.885655 5.997659 17 C 6.066179 8.066657 2.302805 7.749471 7.378389 18 C 5.261692 7.380599 1.381654 6.857168 6.564633 19 C 8.223138 10.367840 6.488264 1.157375 9.079024 20 C 5.635088 7.868857 2.467387 5.383664 6.855790 21 C 6.538533 8.783903 3.729572 4.825820 7.713914 22 C 7.252831 9.497919 4.874483 3.505066 8.320337 23 C 7.172240 9.381750 5.086603 2.591389 8.148453 24 C 6.356355 8.528143 4.254213 3.505784 7.336737 25 C 5.535309 7.732962 2.876032 4.827176 6.649497 26 C 4.024822 4.376000 4.427238 11.338634 4.659355 27 C 4.397784 4.489367 5.188987 11.516498 4.785099 28 C 5.478906 5.063075 6.534931 12.831995 5.629660 29 C 6.168892 5.515436 7.205523 13.915001 6.300071 30 C 5.909810 5.419561 6.682267 13.777844 6.204795 31 C 4.904915 4.867875 5.356780 12.554336 5.432197 32 H 2.098250 2.150949 6.358907 9.621243 1.081043 33 H 3.229598 2.145820 6.159271 12.256656 3.146701 34 H 3.247295 5.034980 1.921899 8.151840 4.388986 35 H 5.092099 6.132454 3.316681 10.937182 6.148052 36 H 6.940851 8.961199 3.345228 7.701379 8.237553 37 H 6.909010 9.105196 4.065544 5.629590 8.107704 38 H 8.080397 10.303794 5.830702 3.487061 9.115034 39 H 6.612185 8.674803 4.894372 3.488425 7.473472 40 H 5.129845 7.225068 2.532081 5.640190 6.222753 41 H 4.192866 4.561592 4.940469 10.718499 4.593384 42 H 7.114369 6.239487 8.278165 14.917357 7.123271 43 H 6.703149 6.085415 7.437891 14.684248 6.970079 44 H 3.265674 3.955736 4.074311 10.945486 4.121022 45 H 2.526177 4.182536 2.756113 9.189951 3.750476 46 H 5.640563 6.967669 3.005569 9.657181 6.670424 47 H 6.641360 7.925728 3.474132 10.553527 7.747654 48 H 6.090952 6.952286 4.187135 11.338846 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390295 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897323 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976792 2.526439 1.506924 2.481680 17 C 7.238810 4.809019 4.825396 3.916775 4.665152 18 C 6.685569 4.390992 4.275305 3.672912 4.351011 19 C 10.357010 8.948252 8.923168 8.919985 9.277801 20 C 7.390458 5.362311 5.285302 4.937234 5.489322 21 C 8.367574 6.395663 6.522419 6.143096 6.775307 22 C 9.239819 7.469644 7.586621 7.340314 7.892784 23 C 9.240830 7.658397 7.620767 7.538755 7.942769 24 C 8.365772 6.821859 6.596699 6.599957 6.885947 25 C 7.398149 5.630753 5.345496 5.240336 5.575130 26 C 3.312822 2.515549 1.525465 2.537308 2.998127 27 C 3.737120 3.583752 2.536301 3.621044 3.662779 28 C 4.395158 4.718871 3.806042 4.763718 4.652214 29 C 4.696286 5.076329 4.348339 5.118546 5.092276 30 C 4.360252 4.386168 3.844252 4.417104 4.634694 31 C 3.670226 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222016 6.637350 7.638463 33 H 1.080376 2.860912 3.596841 4.875084 5.921845 34 H 4.398282 2.663171 1.930603 2.483081 3.078370 35 H 4.910995 2.738475 2.163866 1.091745 2.153379 36 H 8.161809 5.770152 5.884919 4.952567 5.661689 37 H 8.608427 6.547826 6.811019 6.305415 7.047642 38 H 10.071891 8.327695 8.545694 8.269215 8.869933 39 H 8.615435 7.278373 6.938654 7.076338 7.229019 40 H 6.857516 5.149441 4.634147 4.619148 4.804597 41 H 4.031753 3.830086 2.733258 3.865108 3.816632 42 H 5.526347 6.123267 5.431144 6.168451 6.055148 43 H 5.001500 5.062518 4.689727 5.088633 5.345507 44 H 2.721183 1.089682 2.184855 2.813648 4.225613 45 H 3.297899 1.089290 2.176761 2.737405 4.183099 46 H 6.078121 4.222279 2.783731 2.169243 1.091266 47 H 6.848151 4.710950 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289558 6.767928 27 C 4.877448 7.243602 6.562390 10.531966 7.378781 28 C 6.126999 8.530917 7.911047 11.867727 8.756122 29 C 6.576007 8.989271 8.554288 12.911493 9.549886 30 C 5.870041 8.218756 7.962997 12.723881 9.093441 31 C 4.531298 6.861281 6.611913 11.480062 7.764793 32 H 6.783695 7.981223 7.079288 8.876237 7.159747 33 H 5.740072 7.647942 7.230399 11.273096 8.084910 34 H 2.442188 4.191639 3.177040 7.095484 3.782115 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742078 2.723901 4.581660 2.158266 38 H 6.858927 5.066282 4.644224 2.672822 3.401478 39 H 6.184364 5.870687 4.631903 2.673273 3.401474 40 H 3.784257 4.022104 2.686750 4.590302 2.148011 41 H 4.899969 7.146118 6.291422 9.776878 6.921491 42 H 7.639190 10.054555 9.629837 13.929525 10.619714 43 H 6.510718 8.774865 8.659406 13.612244 9.864808 44 H 3.388141 5.161104 5.010929 9.859683 6.123444 45 H 2.569077 3.955570 3.546955 8.106614 4.479223 46 H 2.769365 4.791858 4.198417 8.597304 5.102278 47 H 2.685191 4.464864 4.392064 9.447362 5.587818 48 H 3.436920 5.698829 5.407263 10.257761 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071562 9.026779 7.926128 6.719319 27 C 8.703316 9.610425 9.367391 8.153332 7.070785 28 C 10.083424 10.991877 10.726395 9.491413 8.431884 29 C 10.839671 11.847079 11.707862 10.528282 9.388229 30 C 10.316893 11.423178 11.445987 10.361341 9.133645 31 C 8.963296 10.092325 10.174554 9.141124 7.882814 32 H 7.927658 8.366036 8.089294 7.331474 6.835862 33 H 9.088177 10.046040 10.105986 9.215067 8.166694 34 H 5.106403 5.996901 5.840255 4.727604 3.540171 35 H 6.797107 8.065537 8.393977 7.543050 6.170794 36 H 2.929197 4.246259 5.260320 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264944 9.057808 8.683160 7.416200 6.434548 42 H 11.916406 12.913087 12.745508 11.545512 10.426896 43 H 11.040930 12.199299 12.305706 11.267758 10.007578 44 H 7.077498 8.229757 8.540689 7.772448 6.543853 45 H 5.410122 6.503498 6.798502 6.086590 4.905032 46 H 6.455403 7.444998 7.325262 6.172138 4.940551 47 H 6.782291 7.941018 8.096705 7.135043 5.821100 48 H 7.837361 8.942385 8.944917 7.837930 6.554815 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615840 6.433774 7.194028 7.204634 33 H 3.163567 3.684462 4.089110 4.080287 3.605665 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308985 8.319232 9.601307 10.029614 9.215256 37 H 8.331955 9.143311 10.509148 11.151453 10.504528 38 H 10.046884 10.631480 12.014671 12.839831 12.369449 39 H 8.150197 8.193485 9.479091 10.608560 10.582977 40 H 5.905615 6.140466 7.479543 8.485608 8.323466 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649158 4.728184 5.434026 5.217846 47 H 4.008035 4.724404 5.634197 5.957531 5.405627 48 H 2.672065 3.194741 3.927615 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469359 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019567 4.977574 0.000000 35 H 2.827616 7.126665 4.781731 3.484904 0.000000 36 H 7.860471 8.791788 8.575371 5.232221 5.211303 37 H 9.129068 8.388765 9.262182 5.634229 6.806498 38 H 11.023192 9.118652 10.880949 7.019125 8.931714 39 H 9.438515 7.378169 9.491159 5.013379 8.081848 40 H 7.131163 6.475514 7.588370 2.757654 5.632771 41 H 3.363394 5.280725 4.246641 3.182433 4.521078 42 H 3.383813 7.972768 4.844647 6.933304 6.052139 43 H 2.132467 7.990593 4.104387 6.554245 4.562395 44 H 2.799279 5.158582 2.679484 3.644377 2.562174 45 H 4.098631 4.601346 3.784795 2.558903 3.028501 46 H 4.242480 7.413633 6.256974 2.654890 3.060090 47 H 4.429261 8.595242 6.840409 3.883503 2.514431 48 H 3.070034 7.888282 5.749640 3.755761 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316941 0.000000 38 H 4.708638 2.456096 0.000000 39 H 6.282626 4.951592 4.297981 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816216 10.101219 7.353713 5.458267 42 H 11.090893 12.233717 13.911021 11.584804 9.504031 43 H 9.722471 11.144727 13.113686 11.542251 9.239807 44 H 6.056769 7.088056 9.033721 8.287245 6.107867 45 H 4.864044 5.513204 7.319429 6.656485 4.598541 46 H 5.799454 6.885691 8.469032 6.399348 4.061699 47 H 5.351867 6.962876 8.869223 7.554689 5.163817 48 H 6.692005 8.110932 9.929667 8.105583 5.719767 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512978 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490843 6.387824 6.051261 4.763355 4.411025 47 H 4.893585 6.870730 5.983909 4.909988 4.828805 48 H 3.557779 5.132191 4.545766 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597319068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2383. 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 3.55D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000016 0.000000646 0.000000217 2 9 0.000000291 0.000001074 0.000000645 3 9 -0.000000299 0.000000443 -0.000000038 4 8 -0.000000158 -0.000000012 -0.000000101 5 7 0.000000506 -0.000000461 0.000000447 6 7 0.000000716 -0.000000412 0.000000395 7 7 0.000001158 -0.000000647 0.000000570 8 7 -0.000000188 0.000000039 -0.000000135 9 7 -0.000000355 -0.000002115 -0.000000952 10 6 0.000000781 -0.000000578 0.000000160 11 6 0.000000994 0.000000140 0.000000511 12 6 0.000000399 0.000000143 0.000000387 13 6 0.000000154 0.000000305 0.000000161 14 6 -0.000000186 0.000000573 0.000000149 15 6 -0.000000527 0.000000791 -0.000000086 16 6 -0.000000200 0.000000453 -0.000000025 17 6 -0.000000058 0.000000224 -0.000000016 18 6 -0.000000253 -0.000000122 -0.000000040 19 6 -0.000000787 -0.000001479 -0.000001248 20 6 -0.000000228 -0.000000486 -0.000000403 21 6 -0.000000086 -0.000000695 -0.000000267 22 6 0.000000047 -0.000001145 -0.000000558 23 6 -0.000000302 -0.000001347 -0.000000621 24 6 -0.000000512 -0.000001174 -0.000000537 25 6 -0.000000354 -0.000000773 -0.000000531 26 6 -0.000000001 0.000000579 0.000000238 27 6 -0.000000133 0.000000417 0.000000047 28 6 -0.000000129 0.000000600 0.000000102 29 6 -0.000000023 0.000000951 0.000000372 30 6 0.000000165 0.000001108 0.000000508 31 6 0.000000262 0.000000877 0.000000397 32 1 0.000000845 -0.000001062 0.000000225 33 1 0.000000803 0.000000183 0.000000571 34 1 -0.000000146 -0.000000134 -0.000000159 35 1 -0.000000006 0.000000877 0.000000324 36 1 -0.000000064 0.000000196 0.000000026 37 1 0.000000020 -0.000000480 -0.000000174 38 1 -0.000000088 -0.000001166 -0.000000557 39 1 -0.000000677 -0.000001312 -0.000000906 40 1 -0.000000535 -0.000000627 -0.000000578 41 1 -0.000000239 0.000000115 -0.000000125 42 1 -0.000000007 0.000001095 0.000000396 43 1 0.000000291 0.000001370 0.000000703 44 1 0.000000607 0.000000429 0.000000562 45 1 0.000000465 0.000000081 0.000000344 46 1 -0.000000707 0.000000535 -0.000000280 47 1 -0.000000695 0.000000993 -0.000000107 48 1 -0.000000579 0.000000985 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000075 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-4.11D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00300 0.00420 0.00456 0.00735 Eigenvalues --- 0.00909 0.01015 0.01431 0.01572 0.01642 Eigenvalues --- 0.01821 0.01908 0.02056 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02271 Eigenvalues --- 0.02290 0.02300 0.02304 0.02344 0.02487 Eigenvalues --- 0.02515 0.02554 0.03003 0.03251 0.04394 Eigenvalues --- 0.04744 0.04925 0.05180 0.05438 0.05537 Eigenvalues --- 0.05618 0.05996 0.06705 0.06755 0.07068 Eigenvalues --- 0.07506 0.08436 0.08547 0.09549 0.12834 Eigenvalues --- 0.15186 0.15755 0.15817 0.15993 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16026 0.16099 0.16262 0.17273 0.17453 Eigenvalues --- 0.18897 0.19478 0.21181 0.22033 0.22237 Eigenvalues --- 0.22989 0.23263 0.23323 0.23410 0.23789 Eigenvalues --- 0.24161 0.24598 0.24847 0.24979 0.25005 Eigenvalues --- 0.25291 0.25568 0.25768 0.25990 0.26704 Eigenvalues --- 0.27543 0.29263 0.29623 0.30258 0.30764 Eigenvalues --- 0.32454 0.33224 0.34093 0.34540 0.34660 Eigenvalues --- 0.34712 0.34824 0.34967 0.35088 0.35503 Eigenvalues --- 0.35532 0.35572 0.35600 0.35615 0.35750 Eigenvalues --- 0.35804 0.35965 0.36040 0.36328 0.36408 Eigenvalues --- 0.38809 0.40581 0.40804 0.42538 0.42765 Eigenvalues --- 0.43267 0.43677 0.46105 0.46241 0.46807 Eigenvalues --- 0.47068 0.47270 0.47510 0.47619 0.47840 Eigenvalues --- 0.48402 0.48735 0.49938 0.51831 0.52394 Eigenvalues --- 0.52763 0.53220 0.54084 0.56045 0.60021 Eigenvalues --- 0.64979 0.67095 1.31020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.19283985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37771673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89759 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92670 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92454 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26883 0.00000 0.00000 0.00001 0.00001 1.26884 D6 -0.83883 0.00000 0.00000 0.00001 0.00001 -0.83882 D7 -2.93753 -0.00000 0.00000 0.00001 0.00001 -2.93752 D8 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11799 D10 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D11 -3.13427 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D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.571417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977875 7.926467 6.673227 2 9 0 -1.990528 10.818655 2.821734 3 9 0 2.366518 9.377861 -0.055820 4 8 0 1.084621 8.418818 4.468707 5 7 0 1.125993 11.196790 5.089693 6 7 0 2.141787 10.917963 5.937988 7 7 0 2.704275 12.620385 4.567941 8 7 0 -0.492098 7.381572 6.489915 9 7 0 3.768870 4.254712 11.990711 10 6 0 3.060058 11.794887 5.586367 11 6 0 1.482624 12.211044 4.283767 12 6 0 -0.101978 10.427940 5.115409 13 6 0 -0.055174 9.191402 4.179112 14 6 0 -1.350964 8.338837 4.373503 15 6 0 -1.368134 7.117325 3.443827 16 6 0 -1.477973 7.879394 5.803049 17 6 0 -2.193699 7.229018 8.034000 18 6 0 -0.874362 7.013056 7.765468 19 6 0 2.985227 4.722691 11.279081 20 6 0 0.121163 6.430271 8.682387 21 6 0 -0.114431 6.371749 10.060252 22 6 0 0.818164 5.810401 10.914301 23 6 0 2.013886 5.302205 10.397573 24 6 0 2.264513 5.362394 9.024152 25 6 0 1.322692 5.922919 8.178241 26 6 0 0.069151 9.649636 2.729420 27 6 0 1.178342 9.295806 1.965437 28 6 0 1.282422 9.735496 0.657641 29 6 0 0.319163 10.525736 0.057526 30 6 0 -0.792657 10.886006 0.808250 31 6 0 -0.894034 10.445739 2.114479 32 1 0 4.017837 11.846112 6.085057 33 1 0 0.829240 12.615784 3.524499 34 1 0 0.914569 7.975143 5.322589 35 1 0 -2.207738 8.973984 4.140194 36 1 0 -2.743946 7.003320 8.934636 37 1 0 -1.027550 6.782575 10.475274 38 1 0 0.628806 5.771119 11.980548 39 1 0 3.191893 4.968297 8.625149 40 1 0 1.511591 5.964293 7.112825 41 1 0 1.953748 8.678783 2.398060 42 1 0 0.439333 10.848491 -0.969367 43 1 0 -1.581472 11.502734 0.394708 44 1 0 -0.929574 11.081295 4.840420 45 1 0 -0.240774 10.104626 6.146309 46 1 0 -0.485570 6.499243 3.616795 47 1 0 -2.258728 6.512926 3.627401 48 1 0 -1.376584 7.427109 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648246 4.234180 4.799413 0.000000 5 N 5.481271 3.872897 5.596758 2.846833 0.000000 6 N 5.974995 5.176575 6.192588 3.085792 1.352473 7 N 7.664980 5.323217 5.657490 4.504030 2.188566 8 N 2.551392 5.245415 7.416434 2.765358 4.374326 9 N 9.342162 12.661996 13.165566 9.006970 10.139097 10 C 7.252763 5.839919 6.177158 4.068090 2.084469 11 C 6.630473 4.017347 5.257396 3.817537 1.343657 12 C 4.117638 2.996702 5.825611 2.421324 1.449036 13 C 4.045102 2.869847 4.882008 1.407084 2.499179 14 C 2.847037 2.994416 5.875214 2.438757 3.849174 15 C 3.697973 3.804499 5.595102 2.959775 5.056834 16 C 1.734685 4.217844 7.166021 2.939105 4.277223 17 C 1.718450 6.332020 9.531961 4.987415 5.952521 18 C 2.540094 6.337896 8.790231 4.084411 5.353955 19 C 8.187592 11.551867 12.269205 7.978399 9.147635 20 C 3.984892 7.620000 9.491373 4.757905 6.052837 21 C 4.699830 8.700050 10.840975 6.074010 7.037481 22 C 6.072426 9.922752 11.639060 6.958485 7.939396 23 C 6.758342 10.191167 11.225362 6.762267 7.981734 24 C 6.291578 9.292263 9.928759 5.611234 7.128560 25 C 4.977364 7.977332 8.990325 4.477369 6.114862 26 C 5.273262 2.370106 3.620679 2.360342 3.013551 27 C 6.427482 3.618570 2.346055 2.654102 3.657521 28 C 7.590125 4.070471 1.346177 4.036954 4.669361 29 C 7.835443 3.614045 2.349920 4.948086 5.140427 30 C 6.923294 2.343832 3.605760 4.796888 4.701974 31 C 5.609930 1.357046 4.059773 3.683189 3.673756 32 H 8.040494 6.914144 6.821252 4.791939 3.126520 33 H 6.811631 3.416818 5.066167 4.309440 2.133411 34 H 4.120403 4.772780 5.744828 0.977179 3.236966 35 H 2.847219 2.277791 6.220408 3.354961 4.117788 36 H 2.453751 7.245135 10.610540 6.050295 6.880785 37 H 4.423553 8.705972 11.364821 6.573995 7.288863 38 H 6.769146 10.780650 12.684730 7.977834 8.784588 39 H 7.115252 9.734670 9.771628 5.798508 7.453960 40 H 4.919216 7.364993 7.985788 3.632954 5.623235 41 H 6.569927 4.507313 2.584689 2.260651 3.777621 42 H 8.867062 4.503062 2.590630 5.991024 6.107784 43 H 7.359308 2.554554 4.506071 5.763337 5.428337 44 H 4.184215 2.295582 6.143214 3.359157 2.073845 45 H 3.537476 3.824170 6.767020 2.722676 2.043848 46 H 4.194083 4.642665 5.468907 2.622217 5.180107 47 H 3.433996 4.388660 6.570150 3.939315 5.960974 48 H 4.592941 3.472674 4.882126 3.366126 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430859 0.000000 9 N 9.147774 11.234561 7.628359 0.000000 10 C 1.317518 1.358389 5.736860 9.918279 0.000000 11 C 2.200681 1.319373 5.664840 11.310487 2.087643 12 C 2.439517 3.602998 3.364791 10.018083 3.476898 13 C 3.301711 4.418560 2.967524 10.000765 4.296880 14 C 4.615064 5.900375 2.476531 10.045627 5.733450 15 C 5.743277 6.937709 3.180553 10.374612 6.788147 16 C 4.727978 6.441559 1.300601 8.885654 5.997647 17 C 6.066137 8.066631 2.302805 7.749470 7.378348 18 C 5.261668 7.380580 1.381653 6.857167 6.564606 19 C 8.223142 10.367830 6.488262 1.157375 9.079016 20 C 5.635072 7.868840 2.467386 5.383663 6.855767 21 C 6.538475 8.783851 3.729569 4.825820 7.713848 22 C 7.252783 9.497872 4.874480 3.505066 8.320278 23 C 7.172239 9.381738 5.086602 2.591389 8.148441 24 C 6.356400 8.528167 4.254215 3.505784 7.336771 25 C 5.535352 7.732987 2.876035 4.827176 6.649530 26 C 4.024846 4.376001 4.427238 11.338635 4.659376 27 C 4.397816 4.489357 5.188985 11.516492 4.785123 28 C 5.478941 5.063071 6.534930 12.831987 5.629691 29 C 6.168924 5.515447 7.205522 13.914996 6.300106 30 C 5.909838 5.419583 6.682268 13.777845 6.204828 31 C 4.904938 4.867893 5.356782 12.554340 5.432224 32 H 2.098250 2.150949 6.358895 9.621231 1.081043 33 H 3.229598 2.145821 6.159270 12.256659 3.146701 34 H 3.247302 5.034959 1.921897 8.151839 4.388980 35 H 5.092100 6.132461 3.316682 10.937183 6.148056 36 H 6.940801 8.961169 3.345228 7.701377 8.237504 37 H 6.908915 9.105116 4.065537 5.629590 8.107603 38 H 8.080326 10.303726 5.830698 3.487060 9.114950 39 H 6.612268 8.674858 4.894376 3.488425 7.473547 40 H 5.129935 7.225128 2.532087 5.640190 6.222832 41 H 4.192896 4.561567 4.940465 10.718489 4.593400 42 H 7.114403 6.239499 8.278163 14.917351 7.123309 43 H 6.703175 6.085444 7.437893 14.684251 6.970113 44 H 3.265668 3.955743 4.074330 10.945513 4.121021 45 H 2.526166 4.182536 2.756129 9.189982 3.750468 46 H 5.640570 6.967651 3.005556 9.657155 6.670422 47 H 6.641362 7.925722 3.474120 10.553502 7.747654 48 H 6.090965 6.952281 4.187126 11.338825 6.994996 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390283 1.551731 0.000000 14 C 4.799090 2.544552 1.563242 0.000000 15 C 5.897312 3.918865 2.562479 1.535149 0.000000 16 C 5.462284 2.976793 2.526439 1.506924 2.481681 17 C 7.238796 4.809009 4.825390 3.916776 4.665160 18 C 6.685560 4.390994 4.275303 3.672911 4.351008 19 C 10.357010 8.948271 8.923171 8.919982 9.277782 20 C 7.390451 5.362321 5.285303 4.937232 5.489313 21 C 8.367541 6.395649 6.522405 6.143091 6.775304 22 C 9.239790 7.469638 7.586610 7.340310 7.892777 23 C 9.240829 7.658414 7.620769 7.538751 7.942752 24 C 8.365800 6.821899 6.596716 6.599956 6.885923 25 C 7.398177 5.630794 5.345515 5.240337 5.575108 26 C 3.312811 2.515549 1.525465 2.537308 2.998126 27 C 3.737093 3.583751 2.536301 3.621045 3.662779 28 C 4.395135 4.718870 3.806043 4.763719 4.652214 29 C 4.696277 5.076327 4.348339 5.118546 5.092276 30 C 4.360258 4.386168 3.844252 4.417104 4.634694 31 C 3.670234 3.103747 2.557295 3.122661 3.615284 32 H 3.131313 4.463665 5.222024 6.637351 7.638468 33 H 1.080377 2.860914 3.596819 4.875078 5.921825 34 H 4.398261 2.663176 1.930603 2.483079 3.078365 35 H 4.911003 2.738477 2.163866 1.091745 2.153379 36 H 8.161793 5.770139 5.884913 4.952568 5.661699 37 H 8.608369 6.547788 6.810993 6.305407 7.047646 38 H 10.071846 8.327675 8.545676 8.269208 8.869930 39 H 8.615485 7.278432 6.938682 7.076340 7.228988 40 H 6.857573 5.149507 4.634183 4.619152 4.804565 41 H 4.031715 3.830084 2.733257 3.865109 3.816632 42 H 5.526340 6.123265 5.431144 6.168452 6.055148 43 H 5.001516 5.062518 4.689728 5.088633 5.345507 44 H 2.721194 1.089682 2.184857 2.813656 4.225620 45 H 3.297903 1.089290 2.176761 2.737403 4.183098 46 H 6.078101 4.222279 2.783731 2.169243 1.091266 47 H 6.848145 4.710952 3.512017 2.171325 1.091859 48 H 5.883792 4.244583 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605566 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717629 3.027204 2.500960 3.716559 1.399087 22 C 5.973096 4.402264 3.771760 2.452007 2.418985 23 C 6.320177 5.196428 4.265790 1.434014 2.792274 24 C 5.542292 4.933593 3.763178 2.452214 2.418907 25 C 4.160897 3.753892 2.487132 3.717496 1.398299 26 C 3.869696 6.254474 5.762253 10.289558 6.767927 27 C 4.877448 7.243599 6.562386 10.531960 7.378776 28 C 6.126999 8.530915 7.911044 11.867719 8.756117 29 C 6.576006 8.989269 8.554286 12.911488 9.549883 30 C 5.870041 8.218754 7.962996 12.723881 9.093441 31 C 4.531298 6.861279 6.611912 11.480064 7.764794 32 H 6.783680 7.981172 7.079253 8.876221 7.159715 33 H 5.740071 7.647941 7.230398 11.273099 8.084910 34 H 2.442185 4.191632 3.177034 7.095482 3.782111 35 H 2.120323 4.266945 4.331944 9.798167 5.703137 36 H 3.489560 1.079285 2.205083 6.597054 2.932724 37 H 4.820330 2.742086 2.723901 4.581660 2.158265 38 H 6.858925 5.066286 4.644225 2.672821 3.401478 39 H 6.184366 5.870683 4.631902 2.673273 3.401473 40 H 3.784260 4.022097 2.686749 4.590302 2.148010 41 H 4.899968 7.146114 6.291417 9.776867 6.921483 42 H 7.639190 10.054554 9.629835 13.929519 10.619711 43 H 6.510718 8.774864 8.659406 13.612247 9.864809 44 H 3.388151 5.161104 5.010941 9.859709 6.123462 45 H 2.569074 3.955554 3.546959 8.106643 4.479238 46 H 2.769366 4.791865 4.198411 8.597279 5.102265 47 H 2.685192 4.464877 4.392061 9.447338 5.587807 48 H 3.436920 5.698836 5.407260 10.257742 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784183 2.421838 1.397398 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032394 9.071551 9.026779 7.926141 6.719333 27 C 8.703299 9.610408 9.367385 8.153340 7.070795 28 C 10.083407 10.991860 10.726388 9.491419 8.431892 29 C 10.839657 11.847065 11.707858 10.528289 9.388238 30 C 10.316882 11.423168 11.445988 10.361352 9.133657 31 C 8.963286 10.092317 10.174556 9.141138 7.882829 32 H 7.927577 8.365962 8.089273 7.331509 6.835894 33 H 9.088156 10.046022 10.105988 9.215089 8.166717 34 H 5.106385 5.996886 5.840253 4.727618 3.540189 35 H 6.797106 8.065535 8.393978 7.543053 6.170798 36 H 2.929206 4.246265 5.260318 5.271178 4.275154 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390767 3.867266 3.388249 2.140642 1.082823 41 H 8.264923 9.057788 8.683150 7.416205 6.434556 42 H 11.916392 12.913073 12.745503 11.545518 10.426904 43 H 11.040922 12.199292 12.305708 11.267771 10.007591 44 H 7.077495 8.229760 8.540714 7.772492 6.543897 45 H 5.410110 6.503496 6.798528 6.086641 4.905084 46 H 6.455397 7.444987 7.325240 6.172107 4.940522 47 H 6.782294 7.941014 8.096684 7.135009 5.821066 48 H 7.837357 8.942376 8.944900 7.837907 6.554794 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628226 5.615876 6.433820 7.194074 7.204675 33 H 3.163531 3.684400 4.089047 4.080242 3.605647 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037162 4.988918 5.045924 4.093914 36 H 7.308981 8.319229 9.601306 10.029613 9.215254 37 H 8.331930 9.143283 10.509122 11.151429 10.504507 38 H 10.046865 10.631457 12.014647 12.839811 12.369433 39 H 8.150220 8.193503 9.479107 10.608576 10.582997 40 H 5.905643 6.140491 7.479565 8.485628 8.323489 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143994 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987081 4.919324 4.974341 4.039218 45 H 3.460954 4.488627 5.708052 6.128959 5.423099 46 H 3.319657 3.649157 4.728184 5.434026 5.217845 47 H 4.008034 4.724404 5.634198 5.957532 5.405627 48 H 2.672064 3.194741 3.927616 4.237057 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469390 0.000000 33 H 3.109168 4.161250 0.000000 34 H 4.434734 5.019565 4.977546 0.000000 35 H 2.827615 7.126668 4.781740 3.484902 0.000000 36 H 7.860468 8.791726 8.575372 5.232213 5.211305 37 H 9.129047 8.388644 9.262143 5.634200 6.806493 38 H 11.023178 9.118547 10.880919 7.019103 8.931712 39 H 9.438538 7.378251 9.491197 5.013405 8.081854 40 H 7.131189 6.475598 7.588414 2.757697 5.632777 41 H 3.363394 5.280755 4.246571 3.182431 4.521078 42 H 3.383812 7.972819 4.844604 6.933303 6.052139 43 H 2.132468 7.990633 4.104388 6.554245 4.562395 44 H 2.799276 5.158579 2.679503 3.644384 2.562183 45 H 4.098629 4.601336 3.784804 2.558912 3.028497 46 H 4.242479 7.413636 6.256942 2.654883 3.060090 47 H 4.429260 8.595243 6.840396 3.883497 2.514431 48 H 3.070033 7.888297 5.749615 3.755756 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316962 0.000000 38 H 4.708648 2.456097 0.000000 39 H 6.282617 4.951592 4.297981 0.000000 40 H 4.744277 4.292190 4.950895 2.470334 0.000000 41 H 8.222063 8.816186 10.101191 7.353730 5.458293 42 H 11.090892 12.233693 13.911001 11.584819 9.504050 43 H 9.722470 11.144709 13.113673 11.542271 9.239829 44 H 6.056767 7.088030 9.033712 8.287304 6.107931 45 H 4.864024 5.513164 7.319413 6.656555 4.598618 46 H 5.799464 6.885693 8.469025 6.399309 4.061656 47 H 5.351884 6.962893 8.869227 7.554643 5.163766 48 H 6.692015 8.110934 9.929662 8.105554 5.719739 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973419 4.512974 0.000000 45 H 4.571469 7.186705 6.069026 1.770218 0.000000 46 H 3.490842 6.387823 6.051260 4.763360 4.411026 47 H 4.893585 6.870731 5.983909 4.909996 4.828803 48 H 3.557780 5.132192 4.545765 4.418214 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599797705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000005 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3291 3029. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2456 2213. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000307 0.000000708 0.000000335 2 9 0.000000548 0.000001022 0.000000544 3 9 0.000000005 0.000000331 -0.000000260 4 8 0.000000056 -0.000000222 -0.000000055 5 7 0.000000734 0.000000546 0.000000052 6 7 0.000000761 -0.000000411 0.000000593 7 7 0.000000720 0.000000134 0.000000695 8 7 -0.000000509 0.000000288 -0.000000270 9 7 -0.000000608 -0.000001928 -0.000001203 10 6 0.000001059 -0.000001496 0.000000066 11 6 0.000000574 -0.000000685 0.000000547 12 6 0.000000506 -0.000000279 0.000000248 13 6 -0.000000281 0.000000664 0.000000002 14 6 -0.000000164 0.000000600 0.000000158 15 6 -0.000000549 0.000000936 0.000000019 16 6 0.000000622 0.000000156 0.000000155 17 6 -0.000000198 0.000000192 -0.000000172 18 6 -0.000000052 -0.000000114 -0.000000043 19 6 -0.000000159 -0.000001892 -0.000000644 20 6 -0.000000252 -0.000000498 -0.000000294 21 6 -0.000000169 -0.000000674 -0.000000501 22 6 -0.000000194 -0.000001113 -0.000000564 23 6 -0.000000450 -0.000001244 -0.000000717 24 6 -0.000000466 -0.000001057 -0.000000801 25 6 -0.000000439 -0.000000693 -0.000000562 26 6 -0.000000050 0.000000584 0.000000297 27 6 0.000000089 0.000000361 -0.000000116 28 6 -0.000000626 0.000000684 0.000000641 29 6 0.000000110 0.000000962 0.000000150 30 6 0.000000294 0.000001089 0.000000444 31 6 -0.000000039 0.000000952 0.000000740 32 1 0.000001001 -0.000001010 0.000000224 33 1 0.000000929 0.000000259 0.000000770 34 1 -0.000000140 -0.000000225 -0.000000105 35 1 -0.000000053 0.000000936 0.000000319 36 1 -0.000000058 0.000000193 0.000000037 37 1 0.000000015 -0.000000592 -0.000000154 38 1 -0.000000123 -0.000001248 -0.000000473 39 1 -0.000000590 -0.000001258 -0.000000894 40 1 -0.000000480 -0.000000549 -0.000000553 41 1 -0.000000277 0.000000123 -0.000000200 42 1 -0.000000049 0.000001099 0.000000427 43 1 0.000000270 0.000001392 0.000000712 44 1 0.000000557 0.000000468 0.000000428 45 1 0.000000428 0.000000109 0.000000416 46 1 -0.000000694 0.000000501 -0.000000282 47 1 -0.000000720 0.000000950 -0.000000110 48 1 -0.000000579 0.000000949 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 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 0.000000484 RMS 0.000000112 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= 4.37D-11 DEPred=-3.57D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00233 0.00258 0.00309 0.00431 0.00788 Eigenvalues --- 0.00913 0.01029 0.01462 0.01544 0.01649 Eigenvalues --- 0.01822 0.01908 0.02046 0.02123 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02226 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02273 Eigenvalues --- 0.02293 0.02299 0.02301 0.02349 0.02472 Eigenvalues --- 0.02519 0.02559 0.03005 0.03260 0.04392 Eigenvalues --- 0.04766 0.04988 0.05203 0.05435 0.05543 Eigenvalues --- 0.05615 0.05989 0.06732 0.06952 0.07251 Eigenvalues --- 0.07458 0.08472 0.08543 0.09544 0.12789 Eigenvalues --- 0.15378 0.15772 0.15834 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16023 0.16094 0.16280 0.17310 0.17663 Eigenvalues --- 0.18886 0.19516 0.21134 0.22035 0.22287 Eigenvalues --- 0.22828 0.23058 0.23348 0.23479 0.23741 Eigenvalues --- 0.24174 0.24570 0.24830 0.24983 0.25003 Eigenvalues --- 0.25299 0.25656 0.25815 0.26079 0.26903 Eigenvalues --- 0.27672 0.29378 0.29674 0.30306 0.30759 Eigenvalues --- 0.32513 0.33227 0.34123 0.34552 0.34673 Eigenvalues --- 0.34717 0.34833 0.34979 0.35091 0.35503 Eigenvalues --- 0.35534 0.35572 0.35600 0.35617 0.35746 Eigenvalues --- 0.35804 0.35954 0.36046 0.36333 0.36416 Eigenvalues --- 0.38915 0.40619 0.40708 0.42503 0.42773 Eigenvalues --- 0.43337 0.43758 0.46104 0.46272 0.46817 Eigenvalues --- 0.47156 0.47275 0.47454 0.47619 0.47896 Eigenvalues --- 0.48463 0.48782 0.49983 0.51820 0.52393 Eigenvalues --- 0.52765 0.53147 0.54066 0.56123 0.60081 Eigenvalues --- 0.65355 0.67151 1.30991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.53115361D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43887 0.56113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.879175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977879 7.926457 6.673223 2 9 0 -1.990520 10.818665 2.821743 3 9 0 2.366511 9.377855 -0.055825 4 8 0 1.084620 8.418806 4.468702 5 7 0 1.126001 11.196785 5.089689 6 7 0 2.141809 10.917947 5.937963 7 7 0 2.704274 12.620388 4.567932 8 7 0 -0.492099 7.381575 6.489918 9 7 0 3.768870 4.254729 11.990722 10 6 0 3.060075 11.794873 5.586339 11 6 0 1.482618 12.211051 4.283772 12 6 0 -0.101969 10.427933 5.115411 13 6 0 -0.055172 9.191398 4.179112 14 6 0 -1.350966 8.338838 4.373504 15 6 0 -1.368144 7.117329 3.443826 16 6 0 -1.477974 7.879393 5.803049 17 6 0 -2.193704 7.229007 8.033995 18 6 0 -0.874365 7.013052 7.765469 19 6 0 2.985227 4.722704 11.279091 20 6 0 0.121161 6.430270 8.682389 21 6 0 -0.114447 6.371724 10.060251 22 6 0 0.818149 5.810380 10.914302 23 6 0 2.013885 5.302213 10.397580 24 6 0 2.264526 5.362427 9.024163 25 6 0 1.322704 5.922947 8.178249 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178340 9.295800 1.965434 28 6 0 1.282419 9.735494 0.657639 29 6 0 0.319163 10.525740 0.057528 30 6 0 -0.792654 10.886014 0.808256 31 6 0 -0.894030 10.445745 2.114484 32 1 0 4.017862 11.846092 6.085012 33 1 0 0.829222 12.615803 3.524521 34 1 0 0.914569 7.975134 5.322586 35 1 0 -2.207737 8.973990 4.140199 36 1 0 -2.743953 7.003305 8.934629 37 1 0 -1.027579 6.782528 10.475270 38 1 0 0.628779 5.771080 11.980547 39 1 0 3.191916 4.968352 8.625164 40 1 0 1.511614 5.964340 7.112836 41 1 0 1.953744 8.678772 2.398054 42 1 0 0.439332 10.848497 -0.969365 43 1 0 -1.581466 11.502747 0.394718 44 1 0 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6.332022 9.531962 4.987419 5.952532 18 C 2.540095 6.337895 8.790234 4.084414 5.353960 19 C 8.187593 11.551862 12.269211 7.978400 9.147630 20 C 3.984893 7.619998 9.491377 4.757908 6.052839 21 C 4.699829 8.700054 10.840986 6.074021 7.037500 22 C 6.072426 9.922754 11.639071 6.958495 7.939411 23 C 6.758343 10.191163 11.225368 6.762269 7.981730 24 C 6.291580 9.292253 9.928758 5.611225 7.128538 25 C 4.977366 7.977322 8.990323 4.477358 6.114840 26 C 5.273264 2.370106 3.620679 2.360342 3.013548 27 C 6.427483 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835444 3.614045 2.349921 4.948086 5.140421 30 C 6.923296 2.343832 3.605760 4.796888 4.701966 31 C 5.609932 1.357046 4.059773 3.683189 3.673749 32 H 8.040518 6.914130 6.821220 4.791936 3.126520 33 H 6.811630 3.416803 5.066206 4.309465 2.133411 34 H 4.120406 4.772780 5.744829 0.977179 3.236971 35 H 2.847218 2.277792 6.220408 3.354961 4.117786 36 H 2.453750 7.245137 10.610542 6.050299 6.880798 37 H 4.423552 8.705983 11.364837 6.574013 7.288899 38 H 6.769145 10.780656 12.684746 7.977848 8.784613 39 H 7.115254 9.734655 9.771621 5.798492 7.453923 40 H 4.919219 7.364978 7.985777 3.632929 5.623193 41 H 6.569929 4.507313 2.584688 2.260651 3.777625 42 H 8.867063 4.503062 2.590630 5.991024 6.107778 43 H 7.359310 2.554553 4.506071 5.763337 5.428328 44 H 4.184219 2.295579 6.143216 3.359158 2.073844 45 H 3.537491 3.824171 6.767019 2.722676 2.043849 46 H 4.194075 4.642666 5.468908 2.622217 5.180111 47 H 3.433983 4.388662 6.570151 3.939314 5.960975 48 H 4.592933 3.472676 4.882127 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430862 0.000000 9 N 9.147769 11.234564 7.628359 0.000000 10 C 1.317518 1.358390 5.736863 9.918280 0.000000 11 C 2.200682 1.319373 5.664841 11.310485 2.087643 12 C 2.439518 3.602998 3.364784 10.018071 3.476899 13 C 3.301705 4.418563 2.967522 10.000762 4.296876 14 C 4.615063 5.900376 2.476532 10.045629 5.733448 15 C 5.743273 6.937712 3.180559 10.374623 6.788144 16 C 4.727984 6.441563 1.300600 8.885654 5.997652 17 C 6.066160 8.066645 2.302805 7.749471 7.378370 18 C 5.261681 7.380590 1.381654 6.857167 6.564620 19 C 8.223139 10.367835 6.488263 1.157375 9.079020 20 C 5.635080 7.868849 2.467387 5.383663 6.855779 21 C 6.538508 8.783881 3.729571 4.825820 7.713886 22 C 7.252810 9.497899 4.874482 3.505066 8.320311 23 C 7.172238 9.381744 5.086602 2.591389 8.148447 24 C 6.356373 8.528152 4.254214 3.505784 7.336750 25 C 5.535326 7.732971 2.876033 4.827176 6.649510 26 C 4.024832 4.375999 4.427238 11.338634 4.659362 27 C 4.397797 4.489359 5.188986 11.516494 4.785106 28 C 5.478920 5.063069 6.534931 12.831991 5.629670 29 C 6.168905 5.515437 7.205523 13.914998 6.300083 30 C 5.909821 5.419568 6.682268 13.777843 6.204806 31 C 4.904924 4.867881 5.356781 12.554337 5.432206 32 H 2.098250 2.150949 6.358900 9.621237 1.081043 33 H 3.229598 2.145821 6.159270 12.256657 3.146701 34 H 3.247299 5.034970 1.921898 8.151839 4.388983 35 H 5.092099 6.132457 3.316682 10.937182 6.148053 36 H 6.940828 8.961186 3.345228 7.701379 8.237531 37 H 6.908969 9.105162 4.065542 5.629590 8.107661 38 H 8.080366 10.303765 5.830701 3.487061 9.114998 39 H 6.612220 8.674825 4.894373 3.488425 7.473502 40 H 5.129882 7.225092 2.532083 5.640190 6.222785 41 H 4.192879 4.561579 4.940468 10.718494 4.593388 42 H 7.114382 6.239488 8.278165 14.917354 7.123284 43 H 6.703159 6.085425 7.437892 14.684249 6.970091 44 H 3.265672 3.955739 4.074320 10.945498 4.121022 45 H 2.526173 4.182536 2.756120 9.189965 3.750473 46 H 5.640566 6.967660 3.005564 9.657170 6.670422 47 H 6.641361 7.925724 3.474127 10.553516 7.747653 48 H 6.090957 6.952282 4.187131 11.338836 6.994989 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390289 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897317 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976792 2.526439 1.506924 2.481681 17 C 7.238803 4.809014 4.825393 3.916775 4.665155 18 C 6.685564 4.390992 4.275304 3.672912 4.351010 19 C 10.357009 8.948260 8.923169 8.919984 9.277792 20 C 7.390454 5.362315 5.285302 4.937233 5.489318 21 C 8.367560 6.395657 6.522413 6.143094 6.775305 22 C 9.239806 7.469641 7.586617 7.340312 7.892781 23 C 9.240829 7.658404 7.620768 7.538753 7.942761 24 C 8.365783 6.821876 6.596706 6.599956 6.885937 25 C 7.398160 5.630770 5.345504 5.240336 5.575121 26 C 3.312816 2.515548 1.525465 2.537308 2.998127 27 C 3.737106 3.583751 2.536301 3.621045 3.662780 28 C 4.395145 4.718870 3.806042 4.763719 4.652215 29 C 4.696279 5.076327 4.348339 5.118547 5.092277 30 C 4.360252 4.386168 3.844252 4.417104 4.634696 31 C 3.670227 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222018 6.637349 7.638463 33 H 1.080377 2.860913 3.596831 4.875081 5.921836 34 H 4.398273 2.663174 1.930603 2.483080 3.078367 35 H 4.910998 2.738476 2.163866 1.091745 2.153379 36 H 8.161801 5.770146 5.884916 4.952567 5.661693 37 H 8.608403 6.547810 6.811008 6.305412 7.047643 38 H 10.071872 8.327687 8.545686 8.269212 8.869932 39 H 8.615455 7.278398 6.938666 7.076338 7.229005 40 H 6.857539 5.149468 4.634162 4.619149 4.804583 41 H 4.031735 3.830086 2.733258 3.865109 3.816632 42 H 5.526341 6.123265 5.431144 6.168452 6.055150 43 H 5.001504 5.062517 4.689727 5.088633 5.345508 44 H 2.721187 1.089682 2.184855 2.813651 4.225615 45 H 3.297900 1.089290 2.176762 2.737404 4.183099 46 H 6.078112 4.222279 2.783732 2.169244 1.091266 47 H 6.848148 4.710951 3.512017 2.171325 1.091859 48 H 5.883796 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027202 2.500960 3.716560 1.399087 22 C 5.973097 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933595 3.763178 2.452214 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869696 6.254476 5.762254 10.289557 6.767927 27 C 4.877448 7.243601 6.562388 10.531963 7.378779 28 C 6.126999 8.530916 7.911046 11.867723 8.756120 29 C 6.576007 8.989270 8.554288 12.911491 9.549885 30 C 5.870042 8.218756 7.962997 12.723881 9.093441 31 C 4.531298 6.861280 6.611913 11.480062 7.764793 32 H 6.783687 7.981200 7.079272 8.876229 7.159733 33 H 5.740071 7.647941 7.230398 11.273097 8.084909 34 H 2.442186 4.191636 3.177037 7.095482 3.782113 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820333 2.742082 2.723901 4.581660 2.158265 38 H 6.858926 5.066284 4.644224 2.672822 3.401478 39 H 6.184365 5.870686 4.631902 2.673273 3.401473 40 H 3.784257 4.022101 2.686750 4.590302 2.148010 41 H 4.899968 7.146117 6.291420 9.776873 6.921488 42 H 7.639191 10.054555 9.629837 13.929522 10.619713 43 H 6.510718 8.774864 8.659406 13.612245 9.864808 44 H 3.388145 5.161104 5.010934 9.859695 6.123452 45 H 2.569076 3.955562 3.546957 8.106627 4.479230 46 H 2.769365 4.791861 4.198414 8.597293 5.102272 47 H 2.685191 4.464870 4.392063 9.447352 5.587814 48 H 3.436920 5.698832 5.407262 10.257752 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032402 9.071557 9.026779 7.926133 6.719325 27 C 8.703309 9.610418 9.367388 8.153335 7.070789 28 C 10.083417 10.991869 10.726391 9.491415 8.431887 29 C 10.839665 11.847073 11.707861 10.528285 9.388233 30 C 10.316888 11.423174 11.445987 10.361345 9.133650 31 C 8.963292 10.092321 10.174555 9.141130 7.882820 32 H 7.927623 8.366004 8.089284 7.331487 6.835874 33 H 9.088168 10.046032 10.105986 9.215075 8.166703 34 H 5.106395 5.996895 5.840254 4.727610 3.540178 35 H 6.797107 8.065536 8.393977 7.543051 6.170796 36 H 2.929201 4.246262 5.260319 5.271182 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264935 9.057800 8.683156 7.416202 6.434551 42 H 11.916400 12.913081 12.745506 11.545514 10.426900 43 H 11.040927 12.199296 12.305707 11.267763 10.007584 44 H 7.077498 8.229759 8.540700 7.772467 6.543872 45 H 5.410117 6.503498 6.798514 6.086613 4.905055 46 H 6.455400 7.444993 7.325253 6.172124 4.940539 47 H 6.782292 7.941017 8.096696 7.135029 5.821086 48 H 7.837360 8.942381 8.944909 7.837920 6.554806 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628209 5.615853 6.433790 7.194044 7.204649 33 H 3.163549 3.684434 4.089080 4.080265 3.605654 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093915 36 H 7.308983 8.319231 9.601307 10.029614 9.215256 37 H 8.331945 9.143299 10.509138 11.151444 10.504520 38 H 10.046876 10.631470 12.014660 12.839822 12.369442 39 H 8.150206 8.193492 9.479097 10.608566 10.582985 40 H 5.905627 6.140476 7.479552 8.485616 8.323476 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987082 4.919325 4.974343 4.039218 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319658 3.649159 4.728185 5.434028 5.217847 47 H 4.008035 4.724405 5.634198 5.957533 5.405629 48 H 2.672065 3.194742 3.927617 4.237059 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469370 0.000000 33 H 3.109172 4.161250 0.000000 34 H 4.434734 5.019565 4.977562 0.000000 35 H 2.827616 7.126665 4.781734 3.484903 0.000000 36 H 7.860470 8.791760 8.575371 5.232217 5.211303 37 H 9.129060 8.388714 9.262166 5.634217 6.806497 38 H 11.023186 9.118607 10.880937 7.019115 8.931713 39 H 9.438524 7.378202 9.491174 5.013389 8.081850 40 H 7.131173 6.475548 7.588387 2.757672 5.632773 41 H 3.363394 5.280735 4.246609 3.182433 4.521079 42 H 3.383813 7.972786 4.844625 6.933304 6.052140 43 H 2.132467 7.990607 4.104385 6.554245 4.562396 44 H 2.799276 5.158581 2.679492 3.644381 2.562177 45 H 4.098629 4.601343 3.784798 2.558909 3.028499 46 H 4.242480 7.413632 6.256960 2.654886 3.060090 47 H 4.429262 8.595241 6.840403 3.883500 2.514431 48 H 3.070035 7.888287 5.749628 3.755759 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316950 0.000000 38 H 4.708643 2.456096 0.000000 39 H 6.282623 4.951592 4.297980 0.000000 40 H 4.744284 4.292190 4.950895 2.470333 0.000000 41 H 8.222066 8.816204 10.101207 7.353720 5.458278 42 H 11.090893 12.233707 13.911013 11.584810 9.504039 43 H 9.722471 11.144720 13.113681 11.542259 9.239816 44 H 6.056768 7.088046 9.033718 8.287270 6.107894 45 H 4.864034 5.513188 7.319423 6.656516 4.598574 46 H 5.799459 6.885692 8.469028 6.399331 4.061680 47 H 5.351875 6.962883 8.869225 7.554669 5.163795 48 H 6.692009 8.110933 9.929665 8.105570 5.719754 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477807 5.973421 4.512974 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490844 6.387825 6.051262 4.763356 4.411026 47 H 4.893585 6.870732 5.983910 4.909991 4.828804 48 H 3.557780 5.132193 4.545767 4.418211 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599680698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2633 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1103 308. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000011 0.000000655 0.000000223 2 9 0.000000319 0.000001066 0.000000634 3 9 -0.000000269 0.000000431 -0.000000061 4 8 -0.000000130 -0.000000032 -0.000000086 5 7 0.000000618 -0.000000271 0.000000476 6 7 0.000000649 -0.000000463 0.000000254 7 7 0.000001098 -0.000000497 0.000000531 8 7 -0.000000204 0.000000037 -0.000000173 9 7 -0.000000584 -0.000001976 -0.000001166 10 6 0.000000820 -0.000000678 0.000000278 11 6 0.000000832 -0.000000093 0.000000500 12 6 0.000000478 0.000000190 0.000000353 13 6 0.000000081 0.000000296 0.000000154 14 6 -0.000000151 0.000000625 0.000000143 15 6 -0.000000571 0.000000791 -0.000000085 16 6 -0.000000153 0.000000426 -0.000000008 17 6 -0.000000037 0.000000212 -0.000000025 18 6 -0.000000232 -0.000000134 0.000000046 19 6 -0.000000096 -0.000001895 -0.000000611 20 6 -0.000000225 -0.000000498 -0.000000389 21 6 -0.000000121 -0.000000647 -0.000000383 22 6 -0.000000343 -0.000000980 -0.000000451 23 6 -0.000000478 -0.000001237 -0.000000802 24 6 -0.000000476 -0.000001127 -0.000000951 25 6 -0.000000468 -0.000000731 -0.000000547 26 6 -0.000000011 0.000000591 0.000000216 27 6 -0.000000150 0.000000401 0.000000096 28 6 -0.000000148 0.000000596 0.000000127 29 6 -0.000000019 0.000000966 0.000000334 30 6 0.000000146 0.000001099 0.000000553 31 6 0.000000274 0.000000858 0.000000409 32 1 0.000000908 -0.000001051 0.000000245 33 1 0.000000852 0.000000207 0.000000618 34 1 -0.000000140 -0.000000120 -0.000000163 35 1 -0.000000005 0.000000881 0.000000330 36 1 -0.000000059 0.000000199 0.000000026 37 1 0.000000050 -0.000000502 -0.000000165 38 1 -0.000000069 -0.000001193 -0.000000479 39 1 -0.000000603 -0.000001340 -0.000000892 40 1 -0.000000506 -0.000000628 -0.000000549 41 1 -0.000000246 0.000000121 -0.000000130 42 1 -0.000000007 0.000001095 0.000000391 43 1 0.000000287 0.000001371 0.000000701 44 1 0.000000602 0.000000430 0.000000561 45 1 0.000000456 0.000000054 0.000000325 46 1 -0.000000695 0.000000535 -0.000000275 47 1 -0.000000687 0.000000991 -0.000000108 48 1 -0.000000576 0.000000973 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000595 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 0.000000062 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= -4.64D-11 DEPred=-4.88D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00236 0.00300 0.00422 0.00450 0.00713 Eigenvalues --- 0.00909 0.01009 0.01435 0.01578 0.01643 Eigenvalues --- 0.01821 0.01908 0.02055 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02271 Eigenvalues --- 0.02289 0.02300 0.02304 0.02344 0.02494 Eigenvalues --- 0.02516 0.02553 0.03001 0.03257 0.04398 Eigenvalues --- 0.04750 0.04905 0.05180 0.05440 0.05534 Eigenvalues --- 0.05618 0.05996 0.06723 0.06775 0.07064 Eigenvalues --- 0.07609 0.08430 0.08549 0.09555 0.12851 Eigenvalues --- 0.15161 0.15778 0.15818 0.15994 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16025 0.16104 0.16274 0.17253 0.17449 Eigenvalues --- 0.18881 0.19494 0.21175 0.22033 0.22249 Eigenvalues --- 0.22999 0.23265 0.23402 0.23466 0.23809 Eigenvalues --- 0.24159 0.24614 0.24853 0.24979 0.25005 Eigenvalues --- 0.25289 0.25655 0.25787 0.26120 0.26747 Eigenvalues --- 0.27539 0.29293 0.29651 0.30280 0.30812 Eigenvalues --- 0.32428 0.33209 0.34101 0.34544 0.34661 Eigenvalues --- 0.34715 0.34827 0.34969 0.35092 0.35500 Eigenvalues --- 0.35532 0.35571 0.35599 0.35613 0.35742 Eigenvalues --- 0.35802 0.35961 0.36041 0.36327 0.36399 Eigenvalues --- 0.38870 0.40565 0.41091 0.42509 0.42769 Eigenvalues --- 0.43275 0.43688 0.46100 0.46259 0.46839 Eigenvalues --- 0.47096 0.47270 0.47490 0.47611 0.47907 Eigenvalues --- 0.48419 0.48745 0.49982 0.51879 0.52383 Eigenvalues --- 0.52777 0.53212 0.54075 0.56141 0.60058 Eigenvalues --- 0.65171 0.67103 1.31028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.78050247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35835414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89759 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92670 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 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0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 -0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 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0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.318010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977872 7.926477 6.673230 2 9 0 -1.990531 10.818649 2.821730 3 9 0 2.366523 9.377866 -0.055816 4 8 0 1.084622 8.418822 4.468710 5 7 0 1.125988 11.196792 5.089694 6 7 0 2.141776 10.917970 5.937996 7 7 0 2.704271 12.620387 4.567946 8 7 0 -0.492098 7.381570 6.489914 9 7 0 3.768870 4.254701 11.990704 10 6 0 3.060050 11.794893 5.586379 11 6 0 1.482622 12.211044 4.283767 12 6 0 -0.101984 10.427942 5.115406 13 6 0 -0.055175 9.191403 4.179112 14 6 0 -1.350963 8.338835 4.373502 15 6 0 -1.368129 7.117322 3.443828 16 6 0 -1.477973 7.879395 5.803049 17 6 0 -2.193696 7.229028 8.034003 18 6 0 -0.874361 7.013058 7.765469 19 6 0 2.985227 4.722683 11.279076 20 6 0 0.121164 6.430271 8.682386 21 6 0 -0.114423 6.371761 10.060253 22 6 0 0.818172 5.810410 10.914301 23 6 0 2.013886 5.302200 10.397570 24 6 0 2.264506 5.362377 9.024146 25 6 0 1.322685 5.922904 8.178237 26 6 0 0.069151 9.649635 2.729419 27 6 0 1.178344 9.295808 1.965438 28 6 0 1.282425 9.735498 0.657642 29 6 0 0.319165 10.525735 0.057525 30 6 0 -0.792658 10.886002 0.808248 31 6 0 -0.894035 10.445736 2.114476 32 1 0 4.017825 11.846121 6.085073 33 1 0 0.829243 12.615780 3.524493 34 1 0 0.914569 7.975145 5.322590 35 1 0 -2.207739 8.973979 4.140191 36 1 0 -2.743942 7.003334 8.934641 37 1 0 -1.027536 6.782599 10.475277 38 1 0 0.628820 5.771138 11.980550 39 1 0 3.191880 4.968268 8.625141 40 1 0 1.511579 5.964270 7.112819 41 1 0 1.953752 8.678787 2.398063 42 1 0 0.439335 10.848490 -0.969368 43 1 0 -1.581473 11.502727 0.394704 44 1 0 -0.929579 11.081296 4.840414 45 1 0 -0.240783 10.104629 6.146307 46 1 0 -0.485564 6.499243 3.616798 47 1 0 -2.258721 6.512921 3.627402 48 1 0 -1.376578 7.427104 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916661 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648244 4.234180 4.799414 0.000000 5 N 5.481261 3.872899 5.596758 2.846832 0.000000 6 N 5.974981 5.176577 6.192594 3.085793 1.352473 7 N 7.664970 5.323223 5.657490 4.504026 2.188566 8 N 2.551392 5.245416 7.416434 2.765358 4.374327 9 N 9.342162 12.661999 13.165563 9.006969 10.139102 10 C 7.252750 5.839923 6.177165 4.068089 2.084469 11 C 6.630465 4.017352 5.257391 3.817532 1.343657 12 C 4.117630 2.996701 5.825610 2.421324 1.449036 13 C 4.045099 2.869847 4.882008 1.407084 2.499179 14 C 2.847037 2.994416 5.875215 2.438758 3.849174 15 C 3.697979 3.804499 5.595104 2.959775 5.056834 16 C 1.734685 4.217843 7.166021 2.939104 4.277220 17 C 1.718450 6.332018 9.531960 4.987413 5.952512 18 C 2.540094 6.337895 8.790230 4.084410 5.353951 19 C 8.187592 11.551870 12.269202 7.978398 9.147640 20 C 3.984892 7.620001 9.491371 4.757904 6.052837 21 C 4.699831 8.700047 10.840970 6.074004 7.037471 22 C 6.072427 9.922751 11.639055 6.958480 7.939389 23 C 6.758342 10.191169 11.225359 6.762267 7.981737 24 C 6.291578 9.292267 9.928760 5.611238 7.128572 25 C 4.977363 7.977336 8.990327 4.477373 6.114873 26 C 5.273260 2.370106 3.620679 2.360342 3.013553 27 C 6.427481 3.618570 2.346055 2.654102 3.657521 28 C 7.590125 4.070471 1.346177 4.036954 4.669362 29 C 7.835442 3.614045 2.349921 4.948086 5.140429 30 C 6.923292 2.343832 3.605760 4.796888 4.701976 31 C 5.609927 1.357046 4.059773 3.683189 3.673758 32 H 8.040480 6.914149 6.821262 4.791940 3.126520 33 H 6.811626 3.416824 5.066156 4.309434 2.133411 34 H 4.120400 4.772780 5.744828 0.977179 3.236966 35 H 2.847219 2.277790 6.220408 3.354961 4.117789 36 H 2.453751 7.245132 10.610540 6.050293 6.880774 37 H 4.423554 8.705967 11.364813 6.573986 7.288846 38 H 6.769147 10.780647 12.684723 7.977827 8.784577 39 H 7.115251 9.734677 9.771632 5.798516 7.453979 40 H 4.919214 7.365000 7.985794 3.632965 5.623256 41 H 6.569927 4.507313 2.584689 2.260651 3.777621 42 H 8.867062 4.503062 2.590630 5.991024 6.107786 43 H 7.359306 2.554554 4.506071 5.763337 5.428340 44 H 4.184209 2.295581 6.143210 3.359157 2.073845 45 H 3.537464 3.824167 6.767020 2.722678 2.043848 46 H 4.194089 4.642664 5.468909 2.622218 5.180106 47 H 3.434005 4.388659 6.570152 3.939315 5.960974 48 H 4.592946 3.472674 4.882128 3.366126 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430858 0.000000 9 N 9.147779 11.234563 7.628358 0.000000 10 C 1.317518 1.358390 5.736859 9.918281 0.000000 11 C 2.200681 1.319373 5.664841 11.310491 2.087643 12 C 2.439517 3.602998 3.364795 10.018090 3.476898 13 C 3.301713 4.418559 2.967525 10.000766 4.296881 14 C 4.615064 5.900375 2.476531 10.045626 5.733449 15 C 5.743277 6.937709 3.180550 10.374606 6.788148 16 C 4.727974 6.441556 1.300601 8.885654 5.997643 17 C 6.066123 8.066621 2.302805 7.749471 7.378335 18 C 5.261661 7.380575 1.381653 6.857167 6.564599 19 C 8.223146 10.367831 6.488262 1.157375 9.079018 20 C 5.635068 7.868836 2.467386 5.383663 6.855762 21 C 6.538460 8.783837 3.729568 4.825821 7.713831 22 C 7.252772 9.497861 4.874479 3.505066 8.320264 23 C 7.172240 9.381738 5.086601 2.591389 8.148440 24 C 6.356414 8.528178 4.254215 3.505784 7.336784 25 C 5.535365 7.732997 2.876035 4.827176 6.649542 26 C 4.024850 4.376004 4.427239 11.338635 4.659380 27 C 4.397821 4.489357 5.188985 11.516490 4.785128 28 C 5.478948 5.063073 6.534930 12.831985 5.629698 29 C 6.168931 5.515451 7.205522 13.914995 6.300114 30 C 5.909844 5.419589 6.682268 13.777845 6.204835 31 C 4.904943 4.867898 5.356783 12.554341 5.432229 32 H 2.098250 2.150949 6.358893 9.621232 1.081043 33 H 3.229598 2.145821 6.159271 12.256663 3.146701 34 H 3.247304 5.034957 1.921897 8.151839 4.388980 35 H 5.092100 6.132463 3.316683 10.937184 6.148057 36 H 6.940785 8.961156 3.345228 7.701378 8.237488 37 H 6.908890 9.105093 4.065536 5.629591 8.107575 38 H 8.080307 10.303708 5.830697 3.487061 9.114929 39 H 6.612293 8.674878 4.894376 3.488425 7.473571 40 H 5.129961 7.225149 2.532088 5.640191 6.222857 41 H 4.192901 4.561565 4.940465 10.718487 4.593404 42 H 7.114409 6.239504 8.278164 14.917350 7.123317 43 H 6.703180 6.085452 7.437893 14.684252 6.970120 44 H 3.265668 3.955743 4.074336 10.945523 4.121021 45 H 2.526165 4.182535 2.756135 9.189992 3.750468 46 H 5.640570 6.967649 3.005552 9.657147 6.670422 47 H 6.641362 7.925722 3.474116 10.553494 7.747654 48 H 6.090967 6.952282 4.187123 11.338819 6.994998 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390281 1.551731 0.000000 14 C 4.799090 2.544551 1.563243 0.000000 15 C 5.897311 3.918865 2.562479 1.535149 0.000000 16 C 5.462282 2.976792 2.526438 1.506924 2.481681 17 C 7.238789 4.809003 4.825388 3.916776 4.665163 18 C 6.685557 4.390994 4.275302 3.672911 4.351007 19 C 10.357013 8.948278 8.923172 8.919981 9.277776 20 C 7.390450 5.362324 5.285303 4.937231 5.489310 21 C 8.367531 6.395645 6.522401 6.143090 6.775303 22 C 9.239783 7.469636 7.586608 7.340308 7.892775 23 C 9.240831 7.658420 7.620770 7.538750 7.942746 24 C 8.365810 6.821911 6.596720 6.599956 6.885915 25 C 7.398187 5.630806 5.345520 5.240336 5.575100 26 C 3.312811 2.515548 1.525465 2.537308 2.998126 27 C 3.737089 3.583750 2.536301 3.621045 3.662780 28 C 4.395132 4.718869 3.806043 4.763719 4.652216 29 C 4.696277 5.076327 4.348339 5.118547 5.092277 30 C 4.360261 4.386168 3.844252 4.417104 4.634695 31 C 3.670236 3.103747 2.557295 3.122661 3.615284 32 H 3.131313 4.463665 5.222025 6.637350 7.638469 33 H 1.080377 2.860913 3.596816 4.875078 5.921823 34 H 4.398259 2.663178 1.930603 2.483078 3.078362 35 H 4.911005 2.738477 2.163866 1.091745 2.153379 36 H 8.161783 5.770133 5.884910 4.952568 5.661703 37 H 8.608351 6.547778 6.810986 6.305405 7.047647 38 H 10.071834 8.327670 8.545671 8.269207 8.869929 39 H 8.615503 7.278449 6.938689 7.076339 7.228978 40 H 6.857591 5.149525 4.634193 4.619152 4.804554 41 H 4.031709 3.830084 2.733257 3.865109 3.816633 42 H 5.526340 6.123265 5.431144 6.168452 6.055150 43 H 5.001520 5.062517 4.689728 5.088633 5.345507 44 H 2.721195 1.089682 2.184857 2.813657 4.225621 45 H 3.297903 1.089290 2.176761 2.737402 4.183097 46 H 6.078099 4.222279 2.783731 2.169243 1.091266 47 H 6.848144 4.710952 3.512017 2.171325 1.091859 48 H 5.883791 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717629 3.027206 2.500960 3.716560 1.399087 22 C 5.973096 4.402265 3.771760 2.452007 2.418985 23 C 6.320177 5.196428 4.265790 1.434014 2.792275 24 C 5.542292 4.933592 3.763177 2.452215 2.418907 25 C 4.160896 3.753891 2.487132 3.717497 1.398299 26 C 3.869695 6.254472 5.762252 10.289558 6.767926 27 C 4.877448 7.243598 6.562385 10.531959 7.378775 28 C 6.127000 8.530915 7.911043 11.867718 8.756116 29 C 6.576006 8.989268 8.554285 12.911488 9.549882 30 C 5.870041 8.218753 7.962995 12.723882 9.093441 31 C 4.531297 6.861277 6.611912 11.480066 7.764794 32 H 6.783675 7.981156 7.079244 8.876221 7.159709 33 H 5.740071 7.647937 7.230397 11.273102 8.084910 34 H 2.442184 4.191629 3.177033 7.095482 3.782110 35 H 2.120323 4.266945 4.331945 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597054 2.932724 37 H 4.820329 2.742088 2.723901 4.581661 2.158265 38 H 6.858924 5.066288 4.644225 2.672822 3.401478 39 H 6.184366 5.870682 4.631902 2.673273 3.401473 40 H 3.784260 4.022095 2.686748 4.590303 2.148010 41 H 4.899968 7.146113 6.291416 9.776865 6.921482 42 H 7.639190 10.054553 9.629835 13.929518 10.619710 43 H 6.510717 8.774862 8.659406 13.612249 9.864809 44 H 3.388152 5.161102 5.010944 9.859718 6.123467 45 H 2.569072 3.955546 3.546959 8.106653 4.479243 46 H 2.769366 4.791868 4.198410 8.597271 5.102260 47 H 2.685192 4.464882 4.392060 9.447331 5.587803 48 H 3.436920 5.698839 5.407259 10.257736 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032390 9.071547 9.026779 7.926144 6.719337 27 C 8.703294 9.610404 9.367384 8.153342 7.070798 28 C 10.083403 10.991856 10.726386 9.491421 8.431894 29 C 10.839653 11.847062 11.707857 10.528291 9.388241 30 C 10.316879 11.423166 11.445988 10.361355 9.133660 31 C 8.963283 10.092314 10.174557 9.141141 7.882832 32 H 7.927556 8.365944 8.089271 7.331522 6.835906 33 H 9.088149 10.046016 10.105990 9.215098 8.166726 34 H 5.106380 5.996882 5.840253 4.727622 3.540193 35 H 6.797106 8.065535 8.393978 7.543054 6.170799 36 H 2.929208 4.246266 5.260318 5.271177 4.275153 37 H 1.083886 2.131791 3.383470 3.867862 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140642 1.082823 41 H 8.264918 9.057783 8.683148 7.416207 6.434558 42 H 11.916388 12.913069 12.745502 11.545519 10.426906 43 H 11.040919 12.199290 12.305709 11.267774 10.007594 44 H 7.077494 8.229761 8.540722 7.772505 6.543910 45 H 5.410106 6.503497 6.798537 6.086657 4.905099 46 H 6.455394 7.444983 7.325233 6.172096 4.940512 47 H 6.782294 7.941013 8.096678 7.134997 5.821056 48 H 7.837356 8.942373 8.944894 7.837899 6.554787 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628232 5.615883 6.433829 7.194084 7.204683 33 H 3.163526 3.684391 4.089038 4.080237 3.605646 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037163 4.988918 5.045924 4.093914 36 H 7.308979 8.319228 9.601305 10.029612 9.215253 37 H 8.331923 9.143276 10.509115 11.151423 10.504501 38 H 10.046860 10.631450 12.014641 12.839805 12.369429 39 H 8.150226 8.193508 9.479111 10.608580 10.583002 40 H 5.905651 6.140499 7.479571 8.485634 8.323495 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375522 2.163476 1.083327 44 H 2.739236 3.987078 4.919320 4.974338 4.039214 45 H 3.460954 4.488628 5.708052 6.128959 5.423097 46 H 3.319657 3.649158 4.728186 5.434027 5.217846 47 H 4.008035 4.724405 5.634199 5.957533 5.405628 48 H 2.672064 3.194743 3.927618 4.237059 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469396 0.000000 33 H 3.109168 4.161250 0.000000 34 H 4.434734 5.019565 4.977543 0.000000 35 H 2.827615 7.126668 4.781742 3.484902 0.000000 36 H 7.860466 8.791706 8.575366 5.232210 5.211305 37 H 9.129041 8.388612 9.262129 5.634192 6.806493 38 H 11.023174 9.118520 10.880910 7.019097 8.931712 39 H 9.438544 7.378278 9.491212 5.013412 8.081855 40 H 7.131195 6.475624 7.588429 2.757709 5.632778 41 H 3.363394 5.280762 4.246560 3.182431 4.521078 42 H 3.383812 7.972829 4.844598 6.933303 6.052139 43 H 2.132467 7.990642 4.104390 6.554245 4.562395 44 H 2.799274 5.158579 2.679505 3.644386 2.562184 45 H 4.098628 4.601335 3.784804 2.558916 3.028495 46 H 4.242479 7.413636 6.256938 2.654880 3.060090 47 H 4.429261 8.595243 6.840396 3.883495 2.514431 48 H 3.070033 7.888300 5.749613 3.755754 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316967 0.000000 38 H 4.708651 2.456097 0.000000 39 H 6.282616 4.951593 4.297981 0.000000 40 H 4.744275 4.292190 4.950895 2.470334 0.000000 41 H 8.222062 8.816178 10.101184 7.353735 5.458301 42 H 11.090891 12.233687 13.910995 11.584823 9.504055 43 H 9.722468 11.144703 13.113669 11.542276 9.239835 44 H 6.056763 7.088024 9.033711 8.287321 6.107948 45 H 4.864015 5.513153 7.319409 6.656576 4.598641 46 H 5.799468 6.885693 8.469022 6.399295 4.061643 47 H 5.351890 6.962897 8.869228 7.554628 5.163750 48 H 6.692018 8.110934 9.929660 8.105544 5.719729 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477803 5.973416 4.512971 0.000000 45 H 4.571470 7.186705 6.069025 1.770218 0.000000 46 H 3.490844 6.387825 6.051261 4.763360 4.411026 47 H 4.893586 6.870733 5.983909 4.909997 4.828802 48 H 3.557781 5.132193 4.545766 4.418214 4.744735 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600371431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000002 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 0.000000724 0.000000326 2 9 0.000000534 0.000001037 0.000000530 3 9 -0.000000010 0.000000334 -0.000000253 4 8 0.000000073 -0.000000233 -0.000000062 5 7 0.000000681 0.000000500 0.000000032 6 7 0.000000784 -0.000000418 0.000000646 7 7 0.000000795 0.000000059 0.000000681 8 7 -0.000000524 0.000000322 -0.000000253 9 7 -0.000000569 -0.000001951 -0.000001161 10 6 0.000001030 -0.000001420 0.000000016 11 6 0.000000604 -0.000000608 0.000000601 12 6 0.000000483 -0.000000303 0.000000259 13 6 -0.000000310 0.000000699 0.000000024 14 6 -0.000000162 0.000000596 0.000000159 15 6 -0.000000564 0.000000928 0.000000013 16 6 0.000000670 0.000000113 0.000000202 17 6 -0.000000204 0.000000184 -0.000000159 18 6 -0.000000050 -0.000000094 -0.000000134 19 6 -0.000000317 -0.000001802 -0.000000796 20 6 -0.000000250 -0.000000499 -0.000000287 21 6 -0.000000141 -0.000000698 -0.000000454 22 6 -0.000000091 -0.000001162 -0.000000591 23 6 -0.000000470 -0.000001229 -0.000000722 24 6 -0.000000481 -0.000001059 -0.000000697 25 6 -0.000000385 -0.000000721 -0.000000539 26 6 0.000000000 0.000000546 0.000000309 27 6 0.000000106 0.000000350 -0.000000134 28 6 -0.000000641 0.000000691 0.000000639 29 6 0.000000130 0.000000950 0.000000158 30 6 0.000000308 0.000001090 0.000000425 31 6 -0.000000074 0.000000973 0.000000726 32 1 0.000000973 -0.000001020 0.000000203 33 1 0.000000921 0.000000273 0.000000760 34 1 -0.000000147 -0.000000214 -0.000000108 35 1 -0.000000058 0.000000936 0.000000326 36 1 -0.000000060 0.000000186 0.000000045 37 1 0.000000001 -0.000000585 -0.000000147 38 1 -0.000000125 -0.000001250 -0.000000490 39 1 -0.000000599 -0.000001251 -0.000000890 40 1 -0.000000476 -0.000000547 -0.000000555 41 1 -0.000000278 0.000000124 -0.000000196 42 1 -0.000000053 0.000001098 0.000000435 43 1 0.000000266 0.000001394 0.000000711 44 1 0.000000568 0.000000467 0.000000446 45 1 0.000000443 0.000000095 0.000000405 46 1 -0.000000693 0.000000502 -0.000000281 47 1 -0.000000714 0.000000952 -0.000000111 48 1 -0.000000577 0.000000941 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000439 RMS 0.000000114 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= 1.07D-10 DEPred=-2.32D-11 R=-4.63D+00 Trust test=-4.63D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00235 0.00266 0.00311 0.00431 0.00783 Eigenvalues --- 0.00912 0.01027 0.01470 0.01546 0.01649 Eigenvalues --- 0.01822 0.01908 0.02045 0.02123 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02226 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02273 Eigenvalues --- 0.02294 0.02300 0.02301 0.02350 0.02478 Eigenvalues --- 0.02519 0.02558 0.03006 0.03263 0.04391 Eigenvalues --- 0.04771 0.04989 0.05200 0.05437 0.05541 Eigenvalues --- 0.05615 0.05990 0.06732 0.06954 0.07249 Eigenvalues --- 0.07489 0.08467 0.08543 0.09540 0.12801 Eigenvalues --- 0.15345 0.15774 0.15838 0.15995 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16021 0.16093 0.16295 0.17310 0.17654 Eigenvalues --- 0.18868 0.19520 0.21142 0.22034 0.22298 Eigenvalues --- 0.22846 0.23075 0.23355 0.23466 0.23737 Eigenvalues --- 0.24170 0.24579 0.24830 0.24980 0.25003 Eigenvalues --- 0.25285 0.25676 0.25826 0.26178 0.26914 Eigenvalues --- 0.27663 0.29412 0.29726 0.30317 0.30719 Eigenvalues --- 0.32499 0.33208 0.34135 0.34550 0.34676 Eigenvalues --- 0.34719 0.34823 0.34977 0.35095 0.35503 Eigenvalues --- 0.35534 0.35571 0.35599 0.35618 0.35738 Eigenvalues --- 0.35803 0.35954 0.36048 0.36334 0.36421 Eigenvalues --- 0.38934 0.40602 0.40824 0.42514 0.42774 Eigenvalues --- 0.43338 0.43786 0.46100 0.46274 0.46820 Eigenvalues --- 0.47145 0.47277 0.47525 0.47602 0.47884 Eigenvalues --- 0.48479 0.48772 0.49993 0.51911 0.52374 Eigenvalues --- 0.52795 0.53127 0.54062 0.56212 0.60083 Eigenvalues --- 0.65652 0.67165 1.31049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.81294630D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35883 0.64117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 0.00000 -0.00000 0.00000 -0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 -0.00000 0.00000 0.00000 0.00000 1.96768 A16 1.89759 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92670 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92454 -0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 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 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.927577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926467 6.673226 2 9 0 -1.990524 10.818659 2.821738 3 9 0 2.366517 9.377860 -0.055821 4 8 0 1.084621 8.418812 4.468705 5 7 0 1.125995 11.196788 5.089691 6 7 0 2.141797 10.917955 5.937974 7 7 0 2.704271 12.620389 4.567937 8 7 0 -0.492099 7.381573 6.489916 9 7 0 3.768870 4.254718 11.990715 10 6 0 3.060065 11.794880 5.586351 11 6 0 1.482617 12.211049 4.283771 12 6 0 -0.101975 10.427936 5.115409 13 6 0 -0.055173 9.191399 4.179112 14 6 0 -1.350965 8.338836 4.373504 15 6 0 -1.368138 7.117326 3.443827 16 6 0 -1.477973 7.879394 5.803049 17 6 0 -2.193700 7.229017 8.033999 18 6 0 -0.874363 7.013055 7.765469 19 6 0 2.985227 4.722695 11.279085 20 6 0 0.121162 6.430271 8.682388 21 6 0 -0.114438 6.371738 10.060252 22 6 0 0.818157 5.810391 10.914302 23 6 0 2.013885 5.302208 10.397576 24 6 0 2.264518 5.362408 9.024157 25 6 0 1.322696 5.922931 8.178245 26 6 0 0.069152 9.649635 2.729420 27 6 0 1.178342 9.295803 1.965436 28 6 0 1.282422 9.735496 0.657641 29 6 0 0.319164 10.525739 0.057527 30 6 0 -0.792654 10.886010 0.808253 31 6 0 -0.894031 10.445742 2.114482 32 1 0 4.017849 11.846102 6.085031 33 1 0 0.829226 12.615797 3.524513 34 1 0 0.914569 7.975137 5.322587 35 1 0 -2.207738 8.973985 4.140196 36 1 0 -2.743948 7.003319 8.934634 37 1 0 -1.027563 6.782554 10.475273 38 1 0 0.628794 5.771101 11.980548 39 1 0 3.191902 4.968320 8.625156 40 1 0 1.511600 5.964314 7.112830 41 1 0 1.953748 8.678778 2.398057 42 1 0 0.439334 10.848495 -0.969366 43 1 0 -1.581468 11.502740 0.394713 44 1 0 -0.929572 11.081291 4.840422 45 1 0 -0.240770 10.104622 6.146310 46 1 0 -0.485576 6.499241 3.616794 47 1 0 -2.258733 6.512928 3.627402 48 1 0 -1.376587 7.427109 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648247 4.234180 4.799413 0.000000 5 N 5.481272 3.872891 5.596757 2.846838 0.000000 6 N 5.975002 5.176569 6.192574 3.085788 1.352474 7 N 7.664982 5.323207 5.657491 4.504038 2.188566 8 N 2.551392 5.245415 7.416436 2.765358 4.374326 9 N 9.342163 12.661994 13.165569 9.006970 10.139096 10 C 7.252769 5.839910 6.177144 4.068089 2.084469 11 C 6.630471 4.017338 5.257404 3.817547 1.343656 12 C 4.117639 2.996700 5.825610 2.421325 1.449036 13 C 4.045103 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994417 5.875215 2.438757 3.849174 15 C 3.697970 3.804501 5.595105 2.959775 5.056835 16 C 1.734685 4.217844 7.166022 2.939104 4.277223 17 C 1.718450 6.332020 9.531962 4.987416 5.952523 18 C 2.540095 6.337895 8.790233 4.084413 5.353956 19 C 8.187593 11.551865 12.269208 7.978400 9.147635 20 C 3.984893 7.619999 9.491375 4.757906 6.052838 21 C 4.699830 8.700051 10.840980 6.074015 7.037490 22 C 6.072427 9.922753 11.639065 6.958489 7.939403 23 C 6.758343 10.191166 11.225365 6.762268 7.981734 24 C 6.291579 9.292258 9.928759 5.611230 7.128551 25 C 4.977365 7.977327 8.990325 4.477364 6.114853 26 C 5.273262 2.370106 3.620679 2.360342 3.013550 27 C 6.427482 3.618570 2.346055 2.654102 3.657520 28 C 7.590125 4.070470 1.346178 4.036954 4.669359 29 C 7.835443 3.614045 2.349921 4.948086 5.140423 30 C 6.923294 2.343832 3.605760 4.796888 4.701969 31 C 5.609930 1.357046 4.059773 3.683189 3.673751 32 H 8.040503 6.914135 6.821231 4.791937 3.126520 33 H 6.811626 3.416809 5.066191 4.309456 2.133410 34 H 4.120404 4.772780 5.744829 0.977179 3.236970 35 H 2.847218 2.277792 6.220408 3.354961 4.117787 36 H 2.453750 7.245134 10.610541 6.050296 6.880788 37 H 4.423553 8.705977 11.364829 6.574003 7.288880 38 H 6.769146 10.780653 12.684738 7.977840 8.784600 39 H 7.115253 9.734663 9.771625 5.798501 7.453945 40 H 4.919217 7.364985 7.985783 3.632942 5.623217 41 H 6.569928 4.507313 2.584688 2.260652 3.777624 42 H 8.867062 4.503062 2.590631 5.991024 6.107780 43 H 7.359308 2.554553 4.506071 5.763337 5.428331 44 H 4.184213 2.295578 6.143213 3.359157 2.073844 45 H 3.537478 3.824169 6.767020 2.722678 2.043849 46 H 4.194081 4.642666 5.468910 2.622217 5.180109 47 H 3.433992 4.388661 6.570152 3.939315 5.960975 48 H 4.592938 3.472676 4.882128 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430861 0.000000 9 N 9.147774 11.234566 7.628359 0.000000 10 C 1.317518 1.358390 5.736862 9.918283 0.000000 11 C 2.200682 1.319373 5.664841 11.310489 2.087643 12 C 2.439517 3.602998 3.364788 10.018078 3.476899 13 C 3.301707 4.418562 2.967523 10.000764 4.296877 14 C 4.615063 5.900375 2.476532 10.045628 5.733448 15 C 5.743274 6.937711 3.180555 10.374616 6.788145 16 C 4.727980 6.441560 1.300600 8.885654 5.997648 17 C 6.066145 8.066635 2.302805 7.749472 7.378356 18 C 5.261673 7.380585 1.381654 6.857167 6.564612 19 C 8.223143 10.367836 6.488263 1.157375 9.079021 20 C 5.635076 7.868845 2.467386 5.383664 6.855774 21 C 6.538491 8.783865 3.729570 4.825821 7.713866 22 C 7.252797 9.497886 4.874481 3.505067 8.320295 23 C 7.172240 9.381743 5.086602 2.591389 8.148446 24 C 6.356389 8.528163 4.254214 3.505784 7.336764 25 C 5.535341 7.732982 2.876034 4.827176 6.649523 26 C 4.024837 4.376000 4.427239 11.338634 4.659367 27 C 4.397804 4.489358 5.188986 11.516493 4.785112 28 C 5.478928 5.063069 6.534931 12.831989 5.629677 29 C 6.168912 5.515440 7.205523 13.914997 6.300091 30 C 5.909828 5.419573 6.682268 13.777844 6.204814 31 C 4.904930 4.867886 5.356782 12.554338 5.432213 32 H 2.098250 2.150949 6.358898 9.621237 1.081043 33 H 3.229598 2.145821 6.159271 12.256661 3.146701 34 H 3.247301 5.034967 1.921898 8.151839 4.388982 35 H 5.092099 6.132459 3.316682 10.937183 6.148054 36 H 6.940811 8.961173 3.345228 7.701379 8.237514 37 H 6.908941 9.105137 4.065540 5.629591 8.107631 38 H 8.080345 10.303745 5.830699 3.487062 9.114974 39 H 6.612248 8.674847 4.894374 3.488425 7.473529 40 H 5.129912 7.225114 2.532085 5.640191 6.222812 41 H 4.192885 4.561574 4.940467 10.718491 4.593392 42 H 7.114390 6.239492 8.278165 14.917352 7.123293 43 H 6.703165 6.085432 7.437893 14.684250 6.970099 44 H 3.265671 3.955740 4.074326 10.945508 4.121022 45 H 2.526171 4.182536 2.756126 9.189976 3.750472 46 H 5.640567 6.967657 3.005559 9.657160 6.670421 47 H 6.641361 7.925723 3.474123 10.553507 7.747652 48 H 6.090960 6.952282 4.187128 11.338829 6.994991 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390286 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897316 3.918864 2.562479 1.535149 0.000000 16 C 5.462284 2.976791 2.526438 1.506924 2.481681 17 C 7.238796 4.809008 4.825391 3.916775 4.665158 18 C 6.685561 4.390992 4.275303 3.672911 4.351009 19 C 10.357012 8.948267 8.923171 8.919983 9.277786 20 C 7.390453 5.362318 5.285303 4.937232 5.489315 21 C 8.367549 6.395652 6.522409 6.143092 6.775304 22 C 9.239798 7.469640 7.586614 7.340311 7.892778 23 C 9.240831 7.658410 7.620769 7.538752 7.942755 24 C 8.365794 6.821889 6.596711 6.599956 6.885928 25 C 7.398171 5.630783 5.345510 5.240336 5.575112 26 C 3.312814 2.515548 1.525465 2.537308 2.998127 27 C 3.737100 3.583751 2.536301 3.621045 3.662781 28 C 4.395140 4.718869 3.806042 4.763719 4.652216 29 C 4.696278 5.076327 4.348339 5.118547 5.092278 30 C 4.360254 4.386167 3.844252 4.417105 4.634696 31 C 3.670230 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222019 6.637349 7.638464 33 H 1.080377 2.860913 3.596827 4.875080 5.921833 34 H 4.398269 2.663176 1.930604 2.483079 3.078365 35 H 4.911000 2.738476 2.163866 1.091745 2.153379 36 H 8.161792 5.770139 5.884913 4.952567 5.661697 37 H 8.608384 6.547798 6.811000 6.305410 7.047645 38 H 10.071858 8.327681 8.545681 8.269210 8.869930 39 H 8.615475 7.278417 6.938674 7.076338 7.228994 40 H 6.857559 5.149489 4.634173 4.619150 4.804572 41 H 4.031727 3.830085 2.733258 3.865110 3.816633 42 H 5.526340 6.123265 5.431144 6.168453 6.055151 43 H 5.001509 5.062517 4.689727 5.088633 5.345509 44 H 2.721189 1.089682 2.184855 2.813652 4.225616 45 H 3.297901 1.089290 2.176762 2.737403 4.183098 46 H 6.078108 4.222279 2.783732 2.169244 1.091266 47 H 6.848146 4.710951 3.512017 2.171325 1.091859 48 H 5.883795 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027204 2.500960 3.716560 1.399087 22 C 5.973097 4.402264 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933595 3.763178 2.452215 2.418907 25 C 4.160895 3.753893 2.487132 3.717497 1.398299 26 C 3.869696 6.254474 5.762253 10.289558 6.767927 27 C 4.877448 7.243599 6.562388 10.531962 7.378777 28 C 6.127000 8.530916 7.911045 11.867721 8.756118 29 C 6.576007 8.989269 8.554287 12.911490 9.549884 30 C 5.870042 8.218754 7.962996 12.723881 9.093441 31 C 4.531298 6.861278 6.611912 11.480064 7.764794 32 H 6.783682 7.981184 7.079262 8.876229 7.159725 33 H 5.740070 7.647937 7.230397 11.273100 8.084910 34 H 2.442185 4.191633 3.177036 7.095483 3.782112 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820332 2.742084 2.723901 4.581660 2.158265 38 H 6.858925 5.066285 4.644225 2.672822 3.401478 39 H 6.184365 5.870684 4.631902 2.673273 3.401473 40 H 3.784258 4.022099 2.686749 4.590302 2.148010 41 H 4.899969 7.146116 6.291419 9.776871 6.921486 42 H 7.639191 10.054554 9.629836 13.929521 10.619712 43 H 6.510718 8.774863 8.659406 13.612247 9.864808 44 H 3.388147 5.161101 5.010937 9.859704 6.123458 45 H 2.569074 3.955554 3.546957 8.106637 4.479235 46 H 2.769365 4.791864 4.198412 8.597284 5.102267 47 H 2.685192 4.464875 4.392062 9.447344 5.587810 48 H 3.436920 5.698835 5.407261 10.257745 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032398 9.071554 9.026779 7.926137 6.719329 27 C 8.703304 9.610413 9.367387 8.153338 7.070792 28 C 10.083412 10.991864 10.726390 9.491417 8.431890 29 C 10.839661 11.847069 11.707860 10.528287 9.388236 30 C 10.316885 11.423171 11.445987 10.361349 9.133654 31 C 8.963289 10.092319 10.174556 9.141134 7.882825 32 H 7.927600 8.365984 8.089281 7.331502 6.835887 33 H 9.088161 10.046026 10.105989 9.215085 8.166712 34 H 5.106390 5.996890 5.840254 4.727614 3.540184 35 H 6.797106 8.065536 8.393977 7.543052 6.170797 36 H 2.929204 4.246264 5.260319 5.271180 4.275157 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140641 1.082823 41 H 8.264929 9.057794 8.683153 7.416204 6.434554 42 H 11.916396 12.913077 12.745505 11.545516 10.426902 43 H 11.040924 12.199294 12.305707 11.267767 10.007587 44 H 7.077497 8.229760 8.540709 7.772481 6.543886 45 H 5.410113 6.503498 6.798523 6.086630 4.905071 46 H 6.455397 7.444988 7.325244 6.172113 4.940528 47 H 6.782293 7.941015 8.096689 7.135016 5.821074 48 H 7.837358 8.942378 8.944903 7.837911 6.554798 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628215 5.615861 6.433800 7.194055 7.204659 33 H 3.163543 3.684421 4.089067 4.080256 3.605652 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093915 36 H 7.308981 8.319229 9.601306 10.029613 9.215254 37 H 8.331937 9.143291 10.509129 11.151437 10.504514 38 H 10.046870 10.631463 12.014653 12.839816 12.369437 39 H 8.150213 8.193498 9.479102 10.608571 10.582991 40 H 5.905635 6.140485 7.479559 8.485623 8.323483 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739236 3.987080 4.919322 4.974340 4.039216 45 H 3.460954 4.488627 5.708052 6.128959 5.423098 46 H 3.319659 3.649160 4.728187 5.434029 5.217848 47 H 4.008035 4.724406 5.634200 5.957534 5.405629 48 H 2.672065 3.194743 3.927618 4.237061 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469377 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434734 5.019565 4.977557 0.000000 35 H 2.827616 7.126666 4.781737 3.484903 0.000000 36 H 7.860468 8.791740 8.575366 5.232215 5.211303 37 H 9.129053 8.388678 9.262152 5.634209 6.806496 38 H 11.023182 9.118577 10.880927 7.019109 8.931713 39 H 9.438531 7.378232 9.491190 5.013397 8.081852 40 H 7.131181 6.475576 7.588404 2.757685 5.632775 41 H 3.363394 5.280742 4.246595 3.182432 4.521079 42 H 3.383813 7.972798 4.844617 6.933304 6.052140 43 H 2.132467 7.990617 4.104386 6.554245 4.562396 44 H 2.799274 5.158581 2.679495 3.644383 2.562179 45 H 4.098628 4.601341 3.784800 2.558913 3.028497 46 H 4.242481 7.413633 6.256954 2.654883 3.060090 47 H 4.429262 8.595241 6.840401 3.883498 2.514430 48 H 3.070035 7.888290 5.749625 3.755756 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316956 0.000000 38 H 4.708646 2.456096 0.000000 39 H 6.282621 4.951592 4.297981 0.000000 40 H 4.744281 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816195 10.101199 7.353725 5.458286 42 H 11.090892 12.233700 13.911006 11.584815 9.504045 43 H 9.722469 11.144714 13.113677 11.542265 9.239823 44 H 6.056764 7.088038 9.033716 8.287289 6.107914 45 H 4.864025 5.513175 7.319418 6.656539 4.598599 46 H 5.799463 6.885692 8.469025 6.399316 4.061665 47 H 5.351881 6.962889 8.869226 7.554653 5.163778 48 H 6.692013 8.110933 9.929663 8.105559 5.719744 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477806 5.973418 4.512972 0.000000 45 H 4.571470 7.186705 6.069026 1.770219 0.000000 46 H 3.490845 6.387827 6.051263 4.763357 4.411026 47 H 4.893586 6.870734 5.983911 4.909992 4.828803 48 H 3.557781 5.132195 4.545768 4.418212 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600440069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000660 0.000000231 2 9 0.000000343 0.000001063 0.000000614 3 9 -0.000000262 0.000000428 -0.000000068 4 8 -0.000000109 -0.000000042 -0.000000094 5 7 0.000000676 -0.000000155 0.000000405 6 7 0.000000633 -0.000000503 0.000000264 7 7 0.000001043 -0.000000445 0.000000470 8 7 -0.000000225 0.000000072 -0.000000209 9 7 -0.000000384 -0.000002095 -0.000000982 10 6 0.000000850 -0.000000729 0.000000323 11 6 0.000000765 -0.000000166 0.000000541 12 6 0.000000498 0.000000188 0.000000360 13 6 0.000000027 0.000000309 0.000000163 14 6 -0.000000140 0.000000642 0.000000136 15 6 -0.000000587 0.000000793 -0.000000082 16 6 -0.000000067 0.000000375 0.000000049 17 6 -0.000000095 0.000000219 -0.000000011 18 6 -0.000000230 -0.000000106 -0.000000044 19 6 -0.000000767 -0.000001497 -0.000001219 20 6 -0.000000232 -0.000000496 -0.000000376 21 6 -0.000000095 -0.000000680 -0.000000263 22 6 -0.000000003 -0.000001133 -0.000000571 23 6 -0.000000281 -0.000001348 -0.000000635 24 6 -0.000000514 -0.000001157 -0.000000553 25 6 -0.000000350 -0.000000785 -0.000000540 26 6 0.000000032 0.000000566 0.000000215 27 6 -0.000000124 0.000000390 0.000000073 28 6 -0.000000189 0.000000606 0.000000155 29 6 0.000000012 0.000000954 0.000000325 30 6 0.000000161 0.000001097 0.000000539 31 6 0.000000198 0.000000887 0.000000434 32 1 0.000000920 -0.000001049 0.000000241 33 1 0.000000889 0.000000209 0.000000649 34 1 -0.000000149 -0.000000121 -0.000000156 35 1 -0.000000006 0.000000887 0.000000331 36 1 -0.000000061 0.000000195 0.000000036 37 1 0.000000021 -0.000000490 -0.000000167 38 1 -0.000000100 -0.000001177 -0.000000535 39 1 -0.000000659 -0.000001305 -0.000000909 40 1 -0.000000512 -0.000000616 -0.000000577 41 1 -0.000000251 0.000000124 -0.000000131 42 1 -0.000000011 0.000001093 0.000000396 43 1 0.000000283 0.000001374 0.000000701 44 1 0.000000601 0.000000426 0.000000559 45 1 0.000000455 0.000000044 0.000000327 46 1 -0.000000690 0.000000534 -0.000000273 47 1 -0.000000685 0.000000991 -0.000000108 48 1 -0.000000574 0.000000967 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000594 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 0.000000053 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= -3.77D-11 DEPred=-4.93D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00236 0.00300 0.00420 0.00443 0.00691 Eigenvalues --- 0.00907 0.01005 0.01443 0.01579 0.01643 Eigenvalues --- 0.01822 0.01908 0.02052 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02271 Eigenvalues --- 0.02288 0.02300 0.02304 0.02343 0.02499 Eigenvalues --- 0.02517 0.02552 0.02999 0.03262 0.04400 Eigenvalues --- 0.04757 0.04892 0.05180 0.05444 0.05532 Eigenvalues --- 0.05619 0.05996 0.06727 0.06817 0.07071 Eigenvalues --- 0.07665 0.08431 0.08549 0.09557 0.12865 Eigenvalues --- 0.15163 0.15807 0.15822 0.15995 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16028 0.16104 0.16289 0.17244 0.17453 Eigenvalues --- 0.18868 0.19505 0.21169 0.22032 0.22265 Eigenvalues --- 0.23002 0.23264 0.23415 0.23531 0.23806 Eigenvalues --- 0.24154 0.24614 0.24847 0.24979 0.25005 Eigenvalues --- 0.25283 0.25693 0.25800 0.26242 0.26816 Eigenvalues --- 0.27569 0.29326 0.29685 0.30310 0.30782 Eigenvalues --- 0.32398 0.33188 0.34103 0.34545 0.34665 Eigenvalues --- 0.34715 0.34831 0.34966 0.35096 0.35505 Eigenvalues --- 0.35533 0.35572 0.35600 0.35617 0.35736 Eigenvalues --- 0.35802 0.35958 0.36040 0.36324 0.36396 Eigenvalues --- 0.38922 0.40615 0.40919 0.42580 0.42783 Eigenvalues --- 0.43310 0.43753 0.46110 0.46367 0.46847 Eigenvalues --- 0.47107 0.47277 0.47573 0.47636 0.47912 Eigenvalues --- 0.48444 0.48755 0.50087 0.51986 0.52380 Eigenvalues --- 0.52825 0.53211 0.54073 0.56259 0.60102 Eigenvalues --- 0.65504 0.67114 1.30954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.26612271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35544607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 0.00000 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D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000024 0.000004 NO Predicted change in Energy=-1.552822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977870 7.926485 6.673233 2 9 0 -1.990533 10.818645 2.821726 3 9 0 2.366528 9.377869 -0.055813 4 8 0 1.084623 8.418825 4.468712 5 7 0 1.125984 11.196795 5.089694 6 7 0 2.141771 10.917976 5.937999 7 7 0 2.704266 12.620392 4.567947 8 7 0 -0.492098 7.381568 6.489914 9 7 0 3.768868 4.254691 11.990700 10 6 0 3.060044 11.794900 5.586381 11 6 0 1.482618 12.211046 4.283766 12 6 0 -0.101987 10.427943 5.115405 13 6 0 -0.055175 9.191403 4.179112 14 6 0 -1.350962 8.338834 4.373502 15 6 0 -1.368125 7.117320 3.443829 16 6 0 -1.477972 7.879395 5.803049 17 6 0 -2.193693 7.229036 8.034006 18 6 0 -0.874359 7.013061 7.765470 19 6 0 2.985226 4.722675 11.279073 20 6 0 0.121165 6.430270 8.682386 21 6 0 -0.114417 6.371769 10.060254 22 6 0 0.818177 5.810415 10.914301 23 6 0 2.013886 5.302194 10.397567 24 6 0 2.264501 5.362364 9.024143 25 6 0 1.322681 5.922894 8.178234 26 6 0 0.069151 9.649635 2.729419 27 6 0 1.178347 9.295810 1.965440 28 6 0 1.282428 9.735499 0.657643 29 6 0 0.319167 10.525734 0.057525 30 6 0 -0.792657 10.885999 0.808246 31 6 0 -0.894035 10.445734 2.114475 32 1 0 4.017818 11.846130 6.085078 33 1 0 0.829240 12.615781 3.524490 34 1 0 0.914569 7.975146 5.322591 35 1 0 -2.207738 8.973977 4.140190 36 1 0 -2.743938 7.003345 8.934645 37 1 0 -1.027526 6.782615 10.475280 38 1 0 0.628829 5.771149 11.980550 39 1 0 3.191870 4.968247 8.625136 40 1 0 1.511570 5.964253 7.112816 41 1 0 1.953755 8.678791 2.398066 42 1 0 0.439338 10.848488 -0.969369 43 1 0 -1.581473 11.502722 0.394701 44 1 0 -0.929582 11.081296 4.840411 45 1 0 -0.240787 10.104632 6.146306 46 1 0 -0.485559 6.499242 3.616801 47 1 0 -2.258717 6.512917 3.627403 48 1 0 -1.376573 7.427101 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916659 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648243 4.234180 4.799414 0.000000 5 N 5.481254 3.872900 5.596757 2.846832 0.000000 6 N 5.974974 5.176578 6.192595 3.085794 1.352473 7 N 7.664963 5.323224 5.657489 4.504026 2.188566 8 N 2.551392 5.245417 7.416434 2.765358 4.374330 9 N 9.342162 12.662001 13.165561 9.006969 10.139109 10 C 7.252743 5.839924 6.177164 4.068089 2.084469 11 C 6.630458 4.017353 5.257389 3.817532 1.343657 12 C 4.117624 2.996701 5.825609 2.421324 1.449036 13 C 4.045096 2.869847 4.882008 1.407084 2.499179 14 C 2.847037 2.994415 5.875216 2.438758 3.849174 15 C 3.697983 3.804499 5.595106 2.959775 5.056834 16 C 1.734685 4.217842 7.166022 2.939104 4.277219 17 C 1.718450 6.332016 9.531960 4.987412 5.952507 18 C 2.540094 6.337895 8.790230 4.084409 5.353951 19 C 8.187592 11.551872 12.269200 7.978398 9.147646 20 C 3.984892 7.620002 9.491370 4.757904 6.052838 21 C 4.699831 8.700046 10.840966 6.074001 7.037467 22 C 6.072427 9.922750 11.639051 6.958478 7.939387 23 C 6.758342 10.191171 11.225357 6.762267 7.981742 24 C 6.291577 9.292271 9.928761 5.611241 7.128583 25 C 4.977363 7.977340 8.990329 4.477377 6.114884 26 C 5.273259 2.370106 3.620679 2.360342 3.013553 27 C 6.427480 3.618570 2.346055 2.654102 3.657521 28 C 7.590125 4.070471 1.346177 4.036954 4.669361 29 C 7.835442 3.614045 2.349921 4.948086 5.140429 30 C 6.923291 2.343832 3.605760 4.796888 4.701976 31 C 5.609925 1.357046 4.059773 3.683189 3.673759 32 H 8.040472 6.914150 6.821262 4.791940 3.126520 33 H 6.811620 3.416825 5.066152 4.309433 2.133410 34 H 4.120398 4.772780 5.744828 0.977179 3.236968 35 H 2.847218 2.277790 6.220408 3.354961 4.117789 36 H 2.453751 7.245130 10.610540 6.050291 6.880768 37 H 4.423555 8.705964 11.364808 6.573981 7.288836 38 H 6.769148 10.780646 12.684718 7.977823 8.784571 39 H 7.115250 9.734682 9.771635 5.798521 7.453996 40 H 4.919213 7.365005 7.985798 3.632973 5.623273 41 H 6.569927 4.507313 2.584689 2.260652 3.777620 42 H 8.867061 4.503062 2.590630 5.991024 6.107786 43 H 7.359305 2.554554 4.506071 5.763337 5.428340 44 H 4.184203 2.295581 6.143209 3.359157 2.073845 45 H 3.537456 3.824167 6.767020 2.722679 2.043848 46 H 4.194093 4.642664 5.468911 2.622217 5.180106 47 H 3.434012 4.388659 6.570154 3.939315 5.960974 48 H 4.592949 3.472673 4.882129 3.366125 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430860 0.000000 9 N 9.147787 11.234570 7.628358 0.000000 10 C 1.317518 1.358390 5.736861 9.918290 0.000000 11 C 2.200681 1.319373 5.664843 11.310497 2.087643 12 C 2.439516 3.602998 3.364797 10.018095 3.476898 13 C 3.301713 4.418559 2.967526 10.000767 4.296881 14 C 4.615064 5.900375 2.476530 10.045625 5.733449 15 C 5.743278 6.937709 3.180547 10.374601 6.788148 16 C 4.727972 6.441555 1.300601 8.885653 5.997641 17 C 6.066117 8.066615 2.302805 7.749470 7.378328 18 C 5.261659 7.380574 1.381653 6.857166 6.564597 19 C 8.223153 10.367838 6.488262 1.157375 9.079025 20 C 5.635070 7.868838 2.467386 5.383663 6.855764 21 C 6.538454 8.783832 3.729567 4.825820 7.713825 22 C 7.252769 9.497858 4.874479 3.505066 8.320261 23 C 7.172246 9.381743 5.086601 2.591389 8.148447 24 C 6.356428 8.528191 4.254215 3.505783 7.336799 25 C 5.535378 7.733009 2.876036 4.827176 6.649555 26 C 4.024851 4.376004 4.427239 11.338635 4.659381 27 C 4.397822 4.489356 5.188985 11.516489 4.785128 28 C 5.478948 5.063072 6.534930 12.831984 5.629698 29 C 6.168931 5.515451 7.205522 13.914995 6.300114 30 C 5.909844 5.419589 6.682269 13.777846 6.204835 31 C 4.904943 4.867899 5.356783 12.554342 5.432230 32 H 2.098250 2.150950 6.358895 9.621242 1.081043 33 H 3.229598 2.145821 6.159273 12.256669 3.146701 34 H 3.247307 5.034959 1.921897 8.151839 4.388982 35 H 5.092100 6.132463 3.316683 10.937184 6.148057 36 H 6.940777 8.961149 3.345228 7.701378 8.237480 37 H 6.908877 9.105080 4.065535 5.629591 8.107562 38 H 8.080300 10.303700 5.830696 3.487061 9.114920 39 H 6.612314 8.674898 4.894376 3.488425 7.473594 40 H 5.129982 7.225168 2.532089 5.640190 6.222878 41 H 4.192902 4.561564 4.940465 10.718485 4.593404 42 H 7.114410 6.239504 8.278164 14.917349 7.123317 43 H 6.703180 6.085452 7.437894 14.684253 6.970121 44 H 3.265667 3.955743 4.074339 10.945529 4.121021 45 H 2.526164 4.182535 2.756138 9.189999 3.750467 46 H 5.640571 6.967649 3.005548 9.657140 6.670423 47 H 6.641362 7.925722 3.474113 10.553487 7.747654 48 H 6.090967 6.952282 4.187121 11.338813 6.994999 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390281 1.551731 0.000000 14 C 4.799090 2.544551 1.563243 0.000000 15 C 5.897311 3.918865 2.562479 1.535149 0.000000 16 C 5.462281 2.976791 2.526438 1.506924 2.481682 17 C 7.238784 4.808999 4.825386 3.916776 4.665165 18 C 6.685556 4.390994 4.275302 3.672910 4.351006 19 C 10.357019 8.948283 8.923173 8.919980 9.277771 20 C 7.390452 5.362325 5.285303 4.937231 5.489307 21 C 8.367527 6.395642 6.522399 6.143089 6.775302 22 C 9.239781 7.469635 7.586606 7.340307 7.892773 23 C 9.240836 7.658424 7.620771 7.538750 7.942742 24 C 8.365822 6.821920 6.596724 6.599955 6.885909 25 C 7.398198 5.630815 5.345524 5.240336 5.575095 26 C 3.312810 2.515548 1.525465 2.537308 2.998127 27 C 3.737088 3.583750 2.536301 3.621046 3.662782 28 C 4.395131 4.718869 3.806043 4.763720 4.652217 29 C 4.696277 5.076326 4.348339 5.118547 5.092278 30 C 4.360261 4.386168 3.844252 4.417104 4.634696 31 C 3.670237 3.103747 2.557295 3.122661 3.615284 32 H 3.131313 4.463665 5.222026 6.637351 7.638470 33 H 1.080376 2.860913 3.596815 4.875077 5.921823 34 H 4.398260 2.663180 1.930604 2.483077 3.078360 35 H 4.911004 2.738477 2.163866 1.091745 2.153379 36 H 8.161777 5.770128 5.884908 4.952569 5.661706 37 H 8.608341 6.547771 6.810981 6.305404 7.047648 38 H 10.071828 8.327667 8.545668 8.269206 8.869927 39 H 8.615520 7.278461 6.938695 7.076339 7.228970 40 H 6.857608 5.149538 4.634200 4.619152 4.804547 41 H 4.031707 3.830084 2.733257 3.865110 3.816634 42 H 5.526339 6.123264 5.431144 6.168453 6.055151 43 H 5.001521 5.062517 4.689728 5.088633 5.345508 44 H 2.721194 1.089682 2.184857 2.813657 4.225620 45 H 3.297903 1.089290 2.176762 2.737401 4.183097 46 H 6.078098 4.222279 2.783731 2.169243 1.091266 47 H 6.848144 4.710952 3.512017 2.171325 1.091859 48 H 5.883791 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737690 6.605566 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717628 3.027206 2.500960 3.716560 1.399087 22 C 5.973096 4.402266 3.771760 2.452007 2.418985 23 C 6.320177 5.196428 4.265790 1.434014 2.792274 24 C 5.542292 4.933592 3.763177 2.452214 2.418907 25 C 4.160896 3.753890 2.487132 3.717496 1.398299 26 C 3.869695 6.254471 5.762252 10.289558 6.767926 27 C 4.877448 7.243597 6.562385 10.531958 7.378774 28 C 6.127000 8.530914 7.911043 11.867716 8.756115 29 C 6.576007 8.989268 8.554285 12.911487 9.549882 30 C 5.870041 8.218752 7.962995 12.723882 9.093441 31 C 4.531297 6.861276 6.611912 11.480066 7.764794 32 H 6.783674 7.981150 7.079243 8.876229 7.159710 33 H 5.740070 7.647933 7.230396 11.273107 8.084911 34 H 2.442183 4.191628 3.177032 7.095482 3.782109 35 H 2.120323 4.266945 4.331945 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597054 2.932724 37 H 4.820329 2.742090 2.723901 4.581660 2.158265 38 H 6.858924 5.066288 4.644225 2.672822 3.401478 39 H 6.184366 5.870681 4.631902 2.673273 3.401473 40 H 3.784260 4.022094 2.686748 4.590302 2.148010 41 H 4.899968 7.146113 6.291416 9.776864 6.921481 42 H 7.639190 10.054553 9.629834 13.929517 10.619710 43 H 6.510717 8.774861 8.659406 13.612249 9.864809 44 H 3.388152 5.161098 5.010944 9.859724 6.123469 45 H 2.569071 3.955541 3.546959 8.106659 4.479246 46 H 2.769366 4.791870 4.198408 8.597264 5.102257 47 H 2.685193 4.464885 4.392059 9.447325 5.587801 48 H 3.436920 5.698841 5.407258 10.257730 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397398 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032388 9.071545 9.026779 7.926147 6.719340 27 C 8.703291 9.610401 9.367383 8.153344 7.070800 28 C 10.083400 10.991853 10.726385 9.491422 8.431896 29 C 10.839650 11.847059 11.707857 10.528293 9.388243 30 C 10.316877 11.423164 11.445988 10.361358 9.133663 31 C 8.963281 10.092313 10.174558 9.141144 7.882835 32 H 7.927549 8.365940 8.089277 7.331538 6.835920 33 H 9.088145 10.046015 10.105994 9.215108 8.166735 34 H 5.106377 5.996880 5.840253 4.727625 3.540197 35 H 6.797106 8.065535 8.393978 7.543055 6.170800 36 H 2.929209 4.246268 5.260318 5.271176 4.275152 37 H 1.083886 2.131791 3.383470 3.867862 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140642 1.082823 41 H 8.264915 9.057779 8.683147 7.416209 6.434561 42 H 11.916386 12.913067 12.745502 11.545521 10.426908 43 H 11.040918 12.199289 12.305710 11.267777 10.007597 44 H 7.077493 8.229762 8.540726 7.772514 6.543918 45 H 5.410104 6.503497 6.798543 6.086668 4.905109 46 H 6.455393 7.444979 7.325227 6.172089 4.940505 47 H 6.782294 7.941011 8.096673 7.134989 5.821048 48 H 7.837355 8.942371 8.944890 7.837894 6.554782 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628233 5.615884 6.433829 7.194085 7.204684 33 H 3.163525 3.684389 4.089035 4.080235 3.605645 34 H 3.200498 3.617208 4.999590 5.880555 5.636222 35 H 2.762429 4.037163 4.988918 5.045924 4.093914 36 H 7.308978 8.319227 9.601304 10.029611 9.215251 37 H 8.331919 9.143271 10.509110 11.151419 10.504498 38 H 10.046856 10.631446 12.014636 12.839802 12.369426 39 H 8.150230 8.193512 9.479114 10.608584 10.583007 40 H 5.905657 6.140504 7.479576 8.485639 8.323500 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987077 4.919319 4.974337 4.039214 45 H 3.460954 4.488628 5.708052 6.128959 5.423097 46 H 3.319658 3.649160 4.728187 5.434029 5.217847 47 H 4.008035 4.724407 5.634200 5.957534 5.405629 48 H 2.672064 3.194744 3.927619 4.237060 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469397 0.000000 33 H 3.109168 4.161250 0.000000 34 H 4.434734 5.019568 4.977543 0.000000 35 H 2.827615 7.126668 4.781742 3.484901 0.000000 36 H 7.860464 8.791698 8.575360 5.232209 5.211305 37 H 9.129037 8.388597 9.262121 5.634188 6.806492 38 H 11.023171 9.118511 10.880905 7.019093 8.931712 39 H 9.438549 7.378304 9.491227 5.013417 8.081856 40 H 7.131200 6.475647 7.588443 2.757717 5.632779 41 H 3.363394 5.280762 4.246558 3.182431 4.521079 42 H 3.383812 7.972830 4.844596 6.933303 6.052140 43 H 2.132468 7.990643 4.104390 6.554244 4.562395 44 H 2.799273 5.158578 2.679505 3.644387 2.562184 45 H 4.098627 4.601335 3.784804 2.558919 3.028495 46 H 4.242480 7.413637 6.256937 2.654877 3.060090 47 H 4.429261 8.595244 6.840395 3.883493 2.514431 48 H 3.070033 7.888301 5.749613 3.755752 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316970 0.000000 38 H 4.708652 2.456097 0.000000 39 H 6.282614 4.951592 4.297981 0.000000 40 H 4.744273 4.292190 4.950895 2.470334 0.000000 41 H 8.222062 8.816173 10.101179 7.353739 5.458306 42 H 11.090891 12.233683 13.910991 11.584826 9.504059 43 H 9.722467 11.144700 13.113667 11.542281 9.239839 44 H 6.056758 7.088018 9.033709 8.287333 6.107960 45 H 4.864008 5.513145 7.319406 6.656590 4.598656 46 H 5.799471 6.885693 8.469020 6.399286 4.061633 47 H 5.351894 6.962901 8.869228 7.554617 5.163739 48 H 6.692021 8.110935 9.929658 8.105537 5.719723 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477802 5.973415 4.512970 0.000000 45 H 4.571470 7.186704 6.069024 1.770218 0.000000 46 H 3.490845 6.387826 6.051262 4.763360 4.411026 47 H 4.893587 6.870734 5.983910 4.909997 4.828802 48 H 3.557782 5.132195 4.545766 4.418214 4.744735 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724506 0.0654831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600633748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000338 0.000000726 0.000000304 2 9 0.000000516 0.000001042 0.000000541 3 9 -0.000000039 0.000000341 -0.000000235 4 8 0.000000078 -0.000000235 -0.000000049 5 7 0.000000587 0.000000400 0.000000108 6 7 0.000000834 -0.000000436 0.000000595 7 7 0.000000867 -0.000000035 0.000000716 8 7 -0.000000520 0.000000302 -0.000000217 9 7 -0.000000607 -0.000001928 -0.000001192 10 6 0.000001003 -0.000001294 0.000000004 11 6 0.000000679 -0.000000527 0.000000587 12 6 0.000000454 -0.000000280 0.000000262 13 6 -0.000000287 0.000000688 0.000000044 14 6 -0.000000165 0.000000606 0.000000159 15 6 -0.000000574 0.000000910 0.000000002 16 6 0.000000620 0.000000133 0.000000200 17 6 -0.000000175 0.000000169 -0.000000143 18 6 -0.000000043 -0.000000088 -0.000000147 19 6 -0.000000162 -0.000001893 -0.000000662 20 6 -0.000000264 -0.000000494 -0.000000305 21 6 -0.000000168 -0.000000688 -0.000000441 22 6 -0.000000218 -0.000001106 -0.000000551 23 6 -0.000000464 -0.000001232 -0.000000717 24 6 -0.000000481 -0.000001039 -0.000000844 25 6 -0.000000385 -0.000000717 -0.000000567 26 6 -0.000000001 0.000000541 0.000000301 27 6 0.000000090 0.000000348 -0.000000117 28 6 -0.000000597 0.000000685 0.000000589 29 6 0.000000114 0.000000951 0.000000175 30 6 0.000000304 0.000001091 0.000000433 31 6 -0.000000049 0.000000968 0.000000689 32 1 0.000000953 -0.000001030 0.000000194 33 1 0.000000894 0.000000286 0.000000730 34 1 -0.000000142 -0.000000200 -0.000000116 35 1 -0.000000059 0.000000931 0.000000330 36 1 -0.000000056 0.000000183 0.000000045 37 1 0.000000006 -0.000000585 -0.000000150 38 1 -0.000000130 -0.000001251 -0.000000474 39 1 -0.000000579 -0.000001257 -0.000000897 40 1 -0.000000476 -0.000000547 -0.000000541 41 1 -0.000000278 0.000000122 -0.000000189 42 1 -0.000000050 0.000001096 0.000000434 43 1 0.000000268 0.000001393 0.000000711 44 1 0.000000568 0.000000467 0.000000459 45 1 0.000000451 0.000000082 0.000000388 46 1 -0.000000694 0.000000504 -0.000000281 47 1 -0.000000709 0.000000957 -0.000000111 48 1 -0.000000577 0.000000939 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000111 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= 2.27D-11 DEPred=-1.55D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00272 0.00314 0.00431 0.00774 Eigenvalues --- 0.00909 0.01024 0.01480 0.01543 0.01648 Eigenvalues --- 0.01822 0.01909 0.02043 0.02123 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02294 0.02300 0.02301 0.02350 0.02481 Eigenvalues --- 0.02520 0.02558 0.03005 0.03267 0.04387 Eigenvalues --- 0.04777 0.04986 0.05200 0.05440 0.05539 Eigenvalues --- 0.05616 0.05991 0.06731 0.06956 0.07234 Eigenvalues --- 0.07515 0.08467 0.08542 0.09534 0.12810 Eigenvalues --- 0.15328 0.15789 0.15845 0.15996 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16018 Eigenvalues --- 0.16024 0.16090 0.16312 0.17308 0.17655 Eigenvalues --- 0.18855 0.19527 0.21137 0.22034 0.22310 Eigenvalues --- 0.22895 0.23084 0.23367 0.23462 0.23736 Eigenvalues --- 0.24164 0.24582 0.24825 0.24978 0.25003 Eigenvalues --- 0.25272 0.25689 0.25831 0.26262 0.26890 Eigenvalues --- 0.27657 0.29433 0.29779 0.30331 0.30708 Eigenvalues --- 0.32466 0.33189 0.34126 0.34550 0.34681 Eigenvalues --- 0.34720 0.34821 0.34974 0.35094 0.35505 Eigenvalues --- 0.35534 0.35571 0.35598 0.35619 0.35736 Eigenvalues --- 0.35805 0.35955 0.36046 0.36329 0.36412 Eigenvalues --- 0.38973 0.40601 0.40735 0.42565 0.42773 Eigenvalues --- 0.43338 0.43808 0.46105 0.46331 0.46825 Eigenvalues --- 0.47123 0.47279 0.47561 0.47607 0.47905 Eigenvalues --- 0.48486 0.48758 0.50052 0.52040 0.52363 Eigenvalues --- 0.52855 0.53143 0.54066 0.56316 0.60100 Eigenvalues --- 0.66036 0.67164 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.79616913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29947 0.70053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 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-3.13400 D99 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01180 0.00000 0.00000 -0.00000 0.00000 -0.01180 D106 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 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 0.000017 0.000004 NO Predicted change in Energy=-4.536686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977873 7.926475 6.673229 2 9 0 -1.990526 10.818654 2.821734 3 9 0 2.366522 9.377863 -0.055818 4 8 0 1.084622 8.418816 4.468707 5 7 0 1.125991 11.196791 5.089691 6 7 0 2.141789 10.917962 5.937979 7 7 0 2.704266 12.620392 4.567938 8 7 0 -0.492098 7.381571 6.489916 9 7 0 3.768869 4.254707 11.990710 10 6 0 3.060058 11.794887 5.586357 11 6 0 1.482615 12.211050 4.283769 12 6 0 -0.101979 10.427938 5.115408 13 6 0 -0.055174 9.191400 4.179112 14 6 0 -1.350964 8.338835 4.373503 15 6 0 -1.368133 7.117323 3.443828 16 6 0 -1.477972 7.879395 5.803050 17 6 0 -2.193698 7.229025 8.034002 18 6 0 -0.874362 7.013057 7.765470 19 6 0 2.985226 4.722687 11.279081 20 6 0 0.121163 6.430270 8.682388 21 6 0 -0.114431 6.371748 10.060253 22 6 0 0.818164 5.810398 10.914301 23 6 0 2.013885 5.302202 10.397574 24 6 0 2.264512 5.362392 9.024152 25 6 0 1.322691 5.922918 8.178242 26 6 0 0.069152 9.649635 2.729420 27 6 0 1.178344 9.295806 1.965437 28 6 0 1.282425 9.735498 0.657642 29 6 0 0.319166 10.525738 0.057527 30 6 0 -0.792654 10.886006 0.808251 31 6 0 -0.894032 10.445739 2.114479 32 1 0 4.017839 11.846112 6.085041 33 1 0 0.829226 12.615794 3.524507 34 1 0 0.914569 7.975139 5.322588 35 1 0 -2.207738 8.973982 4.140194 36 1 0 -2.743945 7.003330 8.934639 37 1 0 -1.027550 6.782574 10.475276 38 1 0 0.628805 5.771116 11.980549 39 1 0 3.191891 4.968294 8.625149 40 1 0 1.511590 5.964293 7.112826 41 1 0 1.953751 8.678782 2.398060 42 1 0 0.439337 10.848494 -0.969366 43 1 0 -1.581469 11.502734 0.394709 44 1 0 -0.929576 11.081291 4.840418 45 1 0 -0.240775 10.104625 6.146309 46 1 0 -0.485570 6.499241 3.616797 47 1 0 -2.258727 6.512924 3.627403 48 1 0 -1.376582 7.427106 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916663 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648245 4.234180 4.799413 0.000000 5 N 5.481265 3.872893 5.596757 2.846837 0.000000 6 N 5.974993 5.176570 6.192577 3.085790 1.352474 7 N 7.664974 5.323210 5.657490 4.504036 2.188566 8 N 2.551392 5.245416 7.416436 2.765358 4.374328 9 N 9.342163 12.661996 13.165566 9.006970 10.139102 10 C 7.252760 5.839912 6.177146 4.068089 2.084469 11 C 6.630465 4.017340 5.257400 3.817544 1.343656 12 C 4.117632 2.996700 5.825610 2.421325 1.449036 13 C 4.045100 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994417 5.875216 2.438757 3.849174 15 C 3.697975 3.804501 5.595106 2.959775 5.056835 16 C 1.734685 4.217843 7.166022 2.939104 4.277221 17 C 1.718450 6.332018 9.531961 4.987415 5.952517 18 C 2.540095 6.337895 8.790232 4.084412 5.353955 19 C 8.187593 11.551867 12.269205 7.978399 9.147641 20 C 3.984893 7.620000 9.491374 4.757906 6.052840 21 C 4.699831 8.700050 10.840976 6.074010 7.037484 22 C 6.072427 9.922752 11.639061 6.958486 7.939400 23 C 6.758343 10.191168 11.225362 6.762268 7.981739 24 C 6.291579 9.292262 9.928760 5.611234 7.128564 25 C 4.977364 7.977331 8.990326 4.477368 6.114865 26 C 5.273261 2.370106 3.620679 2.360342 3.013550 27 C 6.427482 3.618570 2.346055 2.654102 3.657520 28 C 7.590125 4.070470 1.346178 4.036954 4.669359 29 C 7.835443 3.614045 2.349921 4.948086 5.140424 30 C 6.923293 2.343832 3.605760 4.796888 4.701970 31 C 5.609928 1.357046 4.059773 3.683189 3.673753 32 H 8.040493 6.914138 6.821235 4.791937 3.126520 33 H 6.811620 3.416812 5.066183 4.309452 2.133410 34 H 4.120402 4.772780 5.744828 0.977179 3.236971 35 H 2.847217 2.277791 6.220409 3.354961 4.117787 36 H 2.453750 7.245132 10.610541 6.050295 6.880780 37 H 4.423554 8.705973 11.364823 6.573996 7.288867 38 H 6.769147 10.780651 12.684732 7.977835 8.784593 39 H 7.115252 9.734669 9.771629 5.798508 7.453964 40 H 4.919216 7.364992 7.985788 3.632952 5.623237 41 H 6.569928 4.507313 2.584688 2.260652 3.777623 42 H 8.867062 4.503062 2.590631 5.991024 6.107781 43 H 7.359307 2.554553 4.506071 5.763337 5.428333 44 H 4.184207 2.295579 6.143212 3.359157 2.073844 45 H 3.537470 3.824169 6.767020 2.722678 2.043848 46 H 4.194085 4.642666 5.468912 2.622217 5.180109 47 H 3.434000 4.388661 6.570154 3.939315 5.960975 48 H 4.592943 3.472676 4.882130 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430862 0.000000 9 N 9.147781 11.234572 7.628358 0.000000 10 C 1.317518 1.358390 5.736863 9.918289 0.000000 11 C 2.200682 1.319373 5.664843 11.310495 2.087643 12 C 2.439517 3.602998 3.364791 10.018084 3.476898 13 C 3.301708 4.418561 2.967524 10.000765 4.296877 14 C 4.615063 5.900375 2.476531 10.045627 5.733448 15 C 5.743274 6.937711 3.180552 10.374610 6.788145 16 C 4.727978 6.441558 1.300600 8.885653 5.997646 17 C 6.066137 8.066628 2.302805 7.749471 7.378348 18 C 5.261670 7.380582 1.381654 6.857167 6.564609 19 C 8.223150 10.367841 6.488262 1.157375 9.079027 20 C 5.635076 7.868845 2.467386 5.383663 6.855773 21 C 6.538482 8.783857 3.729569 4.825820 7.713856 22 C 7.252791 9.497880 4.874480 3.505066 8.320288 23 C 7.172245 9.381747 5.086602 2.591389 8.148451 24 C 6.356405 8.528176 4.254214 3.505783 7.336779 25 C 5.535356 7.732994 2.876034 4.827176 6.649536 26 C 4.024840 4.376000 4.427239 11.338635 4.659369 27 C 4.397807 4.489357 5.188986 11.516491 4.785114 28 C 5.478931 5.063069 6.534931 12.831987 5.629680 29 C 6.168915 5.515441 7.205523 13.914996 6.300095 30 C 5.909830 5.419576 6.682269 13.777845 6.204817 31 C 4.904932 4.867888 5.356783 12.554340 5.432215 32 H 2.098250 2.150949 6.358899 9.621245 1.081043 33 H 3.229598 2.145821 6.159273 12.256666 3.146701 34 H 3.247304 5.034967 1.921898 8.151839 4.388983 35 H 5.092099 6.132459 3.316683 10.937183 6.148054 36 H 6.940800 8.961164 3.345228 7.701379 8.237503 37 H 6.908923 9.105120 4.065538 5.629590 8.107611 38 H 8.080334 10.303733 5.830698 3.487061 9.114960 39 H 6.612272 8.674868 4.894374 3.488425 7.473554 40 H 5.129937 7.225135 2.532086 5.640190 6.222836 41 H 4.192888 4.561571 4.940467 10.718489 4.593393 42 H 7.114393 6.239493 8.278165 14.917351 7.123296 43 H 6.703167 6.085436 7.437893 14.684251 6.970103 44 H 3.265670 3.955741 4.074329 10.945515 4.121022 45 H 2.526169 4.182536 2.756130 9.189984 3.750471 46 H 5.640568 6.967656 3.005555 9.657152 6.670421 47 H 6.641361 7.925723 3.474119 10.553500 7.747652 48 H 6.090961 6.952282 4.187125 11.338823 6.994992 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390285 1.551730 0.000000 14 C 4.799090 2.544550 1.563242 0.000000 15 C 5.897315 3.918864 2.562479 1.535149 0.000000 16 C 5.462282 2.976790 2.526438 1.506924 2.481681 17 C 7.238791 4.809004 4.825389 3.916775 4.665161 18 C 6.685560 4.390992 4.275303 3.672911 4.351008 19 C 10.357018 8.948273 8.923172 8.919981 9.277780 20 C 7.390454 5.362321 5.285303 4.937232 5.489312 21 C 8.367543 6.395649 6.522406 6.143091 6.775303 22 C 9.239794 7.469639 7.586611 7.340310 7.892776 23 C 9.240835 7.658415 7.620770 7.538751 7.942750 24 C 8.365806 6.821900 6.596716 6.599955 6.885921 25 C 7.398182 5.630794 5.345515 5.240336 5.575106 26 C 3.312813 2.515548 1.525465 2.537309 2.998128 27 C 3.737097 3.583750 2.536301 3.621046 3.662782 28 C 4.395138 4.718869 3.806042 4.763720 4.652218 29 C 4.696277 5.076326 4.348339 5.118548 5.092279 30 C 4.360255 4.386167 3.844252 4.417105 4.634697 31 C 3.670231 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222020 6.637349 7.638465 33 H 1.080377 2.860913 3.596824 4.875080 5.921831 34 H 4.398268 2.663178 1.930604 2.483078 3.078363 35 H 4.911001 2.738476 2.163866 1.091745 2.153379 36 H 8.161785 5.770134 5.884911 4.952568 5.661700 37 H 8.608370 6.547789 6.810994 6.305408 7.047646 38 H 10.071850 8.327677 8.545677 8.269209 8.869929 39 H 8.615493 7.278432 6.938681 7.076338 7.228985 40 H 6.857578 5.149505 4.634182 4.619150 4.804563 41 H 4.031723 3.830085 2.733258 3.865110 3.816634 42 H 5.526339 6.123264 5.431144 6.168453 6.055152 43 H 5.001510 5.062516 4.689727 5.088634 5.345509 44 H 2.721190 1.089682 2.184856 2.813653 4.225617 45 H 3.297901 1.089290 2.176762 2.737402 4.183098 46 H 6.078106 4.222279 2.783732 2.169244 1.091266 47 H 6.848146 4.710951 3.512017 2.171325 1.091859 48 H 5.883794 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717629 3.027205 2.500960 3.716560 1.399087 22 C 5.973096 4.402265 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933594 3.763178 2.452214 2.418907 25 C 4.160896 3.753893 2.487132 3.717497 1.398299 26 C 3.869695 6.254473 5.762253 10.289558 6.767927 27 C 4.877449 7.243599 6.562387 10.531961 7.378777 28 C 6.127000 8.530915 7.911045 11.867720 8.756118 29 C 6.576007 8.989269 8.554287 12.911489 9.549884 30 C 5.870041 8.218753 7.962996 12.723882 9.093441 31 C 4.531298 6.861277 6.611912 11.480065 7.764794 32 H 6.783680 7.981174 7.079258 8.876234 7.159724 33 H 5.740070 7.647934 7.230397 11.273105 8.084911 34 H 2.442184 4.191631 3.177035 7.095482 3.782111 35 H 2.120322 4.266944 4.331944 9.798167 5.703137 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820331 2.742086 2.723901 4.581660 2.158265 38 H 6.858925 5.066286 4.644225 2.672822 3.401478 39 H 6.184365 5.870683 4.631902 2.673273 3.401473 40 H 3.784258 4.022098 2.686749 4.590302 2.148010 41 H 4.899969 7.146115 6.291419 9.776868 6.921485 42 H 7.639191 10.054554 9.629836 13.929520 10.619712 43 H 6.510718 8.774862 8.659406 13.612248 9.864809 44 H 3.388147 5.161098 5.010938 9.859711 6.123461 45 H 2.569073 3.955549 3.546957 8.106645 4.479238 46 H 2.769366 4.791866 4.198411 8.597276 5.102263 47 H 2.685193 4.464879 4.392061 9.447337 5.587806 48 H 3.436920 5.698837 5.407260 10.257740 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032395 9.071551 9.026779 7.926141 6.719333 27 C 8.703300 9.610409 9.367386 8.153340 7.070795 28 C 10.083408 10.991861 10.726388 9.491419 8.431892 29 C 10.839658 11.847066 11.707859 10.528290 9.388239 30 C 10.316883 11.423169 11.445988 10.361352 9.133657 31 C 8.963286 10.092317 10.174557 9.141137 7.882828 32 H 7.927588 8.365975 8.089285 7.331518 6.835901 33 H 9.088156 10.046024 10.105993 9.215096 8.166722 34 H 5.106386 5.996887 5.840254 4.727618 3.540188 35 H 6.797106 8.065536 8.393978 7.543053 6.170798 36 H 2.929206 4.246265 5.260319 5.271179 4.275155 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867942 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140642 1.082823 41 H 8.264925 9.057789 8.683152 7.416206 6.434557 42 H 11.916393 12.913074 12.745504 11.545518 10.426905 43 H 11.040922 12.199293 12.305708 11.267771 10.007591 44 H 7.077495 8.229761 8.540715 7.772492 6.543897 45 H 5.410111 6.503498 6.798530 6.086643 4.905084 46 H 6.455395 7.444985 7.325238 6.172104 4.940520 47 H 6.782293 7.941013 8.096683 7.135007 5.821065 48 H 7.837356 8.942375 8.944898 7.837905 6.554792 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628218 5.615864 6.433805 7.194060 7.204663 33 H 3.163539 3.684414 4.089060 4.080252 3.605650 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037164 4.988919 5.045926 4.093915 36 H 7.308980 8.319229 9.601305 10.029612 9.215253 37 H 8.331931 9.143285 10.509124 11.151431 10.504509 38 H 10.046866 10.631458 12.014648 12.839812 12.369434 39 H 8.150219 8.193503 9.479106 10.608576 10.582996 40 H 5.905642 6.140491 7.479565 8.485629 8.323489 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739236 3.987079 4.919321 4.974339 4.039215 45 H 3.460954 4.488627 5.708052 6.128959 5.423098 46 H 3.319659 3.649161 4.728188 5.434030 5.217849 47 H 4.008036 4.724407 5.634201 5.957535 5.405630 48 H 2.672065 3.194744 3.927620 4.237062 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469381 0.000000 33 H 3.109170 4.161250 0.000000 34 H 4.434734 5.019567 4.977556 0.000000 35 H 2.827616 7.126666 4.781738 3.484902 0.000000 36 H 7.860466 8.791728 8.575361 5.232213 5.211304 37 H 9.129048 8.388656 9.262141 5.634202 6.806495 38 H 11.023178 9.118561 10.880921 7.019104 8.931713 39 H 9.438537 7.378260 9.491206 5.013404 8.081853 40 H 7.131188 6.475602 7.588420 2.757695 5.632776 41 H 3.363394 5.280745 4.246588 3.182432 4.521080 42 H 3.383813 7.972803 4.844612 6.933304 6.052141 43 H 2.132467 7.990621 4.104386 6.554245 4.562396 44 H 2.799274 5.158581 2.679497 3.644385 2.562180 45 H 4.098628 4.601340 3.784801 2.558915 3.028497 46 H 4.242481 7.413634 6.256951 2.654880 3.060090 47 H 4.429262 8.595241 6.840400 3.883496 2.514431 48 H 3.070035 7.888292 5.749623 3.755754 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316960 0.000000 38 H 4.708648 2.456096 0.000000 39 H 6.282619 4.951592 4.297980 0.000000 40 H 4.744279 4.292190 4.950895 2.470333 0.000000 41 H 8.222064 8.816188 10.101193 7.353730 5.458293 42 H 11.090892 12.233695 13.911002 11.584819 9.504050 43 H 9.722468 11.144710 13.113674 11.542270 9.239828 44 H 6.056760 7.088032 9.033714 8.287304 6.107929 45 H 4.864018 5.513166 7.319415 6.656556 4.598618 46 H 5.799466 6.885692 8.469023 6.399305 4.061654 47 H 5.351886 6.962893 8.869226 7.554640 5.163764 48 H 6.692016 8.110934 9.929661 8.105551 5.719736 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477805 5.973417 4.512971 0.000000 45 H 4.571470 7.186705 6.069025 1.770219 0.000000 46 H 3.490846 6.387828 6.051263 4.763358 4.411026 47 H 4.893588 6.870735 5.983911 4.909993 4.828803 48 H 3.557782 5.132196 4.545768 4.418212 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600730647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3133 1508. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000648 0.000000218 2 9 0.000000336 0.000001070 0.000000620 3 9 -0.000000266 0.000000424 -0.000000069 4 8 -0.000000110 -0.000000063 -0.000000078 5 7 0.000000639 -0.000000186 0.000000458 6 7 0.000000654 -0.000000514 0.000000219 7 7 0.000001080 -0.000000426 0.000000518 8 7 -0.000000211 0.000000077 -0.000000200 9 7 -0.000000569 -0.000001980 -0.000001149 10 6 0.000000848 -0.000000733 0.000000286 11 6 0.000000765 -0.000000159 0.000000544 12 6 0.000000485 0.000000185 0.000000352 13 6 0.000000038 0.000000329 0.000000162 14 6 -0.000000133 0.000000645 0.000000152 15 6 -0.000000593 0.000000790 -0.000000082 16 6 -0.000000127 0.000000408 0.000000002 17 6 -0.000000057 0.000000206 -0.000000029 18 6 -0.000000246 -0.000000138 0.000000063 19 6 -0.000000167 -0.000001859 -0.000000676 20 6 -0.000000228 -0.000000496 -0.000000385 21 6 -0.000000128 -0.000000666 -0.000000348 22 6 -0.000000320 -0.000001008 -0.000000478 23 6 -0.000000449 -0.000001248 -0.000000776 24 6 -0.000000483 -0.000001106 -0.000000909 25 6 -0.000000426 -0.000000736 -0.000000551 26 6 0.000000013 0.000000570 0.000000212 27 6 -0.000000143 0.000000384 0.000000098 28 6 -0.000000166 0.000000597 0.000000140 29 6 -0.000000006 0.000000966 0.000000321 30 6 0.000000155 0.000001099 0.000000558 31 6 0.000000239 0.000000872 0.000000415 32 1 0.000000922 -0.000001055 0.000000231 33 1 0.000000872 0.000000231 0.000000640 34 1 -0.000000139 -0.000000106 -0.000000175 35 1 -0.000000006 0.000000885 0.000000335 36 1 -0.000000052 0.000000194 0.000000027 37 1 0.000000037 -0.000000514 -0.000000166 38 1 -0.000000086 -0.000001206 -0.000000483 39 1 -0.000000596 -0.000001318 -0.000000895 40 1 -0.000000496 -0.000000609 -0.000000552 41 1 -0.000000252 0.000000120 -0.000000132 42 1 -0.000000009 0.000001093 0.000000394 43 1 0.000000286 0.000001376 0.000000701 44 1 0.000000606 0.000000426 0.000000563 45 1 0.000000459 0.000000042 0.000000318 46 1 -0.000000691 0.000000535 -0.000000274 47 1 -0.000000684 0.000000991 -0.000000108 48 1 -0.000000574 0.000000965 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000594 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 0.000000032 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= -7.09D-11 DEPred=-4.54D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00299 0.00398 0.00432 0.00691 Eigenvalues --- 0.00903 0.01006 0.01457 0.01574 0.01645 Eigenvalues --- 0.01822 0.01908 0.02050 0.02122 0.02125 Eigenvalues --- 0.02176 0.02190 0.02217 0.02223 0.02231 Eigenvalues --- 0.02239 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02288 0.02300 0.02303 0.02344 0.02499 Eigenvalues --- 0.02517 0.02554 0.03000 0.03265 0.04399 Eigenvalues --- 0.04763 0.04897 0.05184 0.05448 0.05532 Eigenvalues --- 0.05621 0.05997 0.06728 0.06876 0.07093 Eigenvalues --- 0.07628 0.08441 0.08547 0.09552 0.12858 Eigenvalues --- 0.15207 0.15819 0.15836 0.15995 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16029 0.16108 0.16312 0.17250 0.17482 Eigenvalues --- 0.18862 0.19517 0.21160 0.22032 0.22282 Eigenvalues --- 0.22999 0.23274 0.23417 0.23477 0.23784 Eigenvalues --- 0.24153 0.24613 0.24839 0.24977 0.25005 Eigenvalues --- 0.25281 0.25701 0.25805 0.26310 0.26828 Eigenvalues --- 0.27611 0.29360 0.29724 0.30336 0.30828 Eigenvalues --- 0.32383 0.33173 0.34106 0.34548 0.34671 Eigenvalues --- 0.34716 0.34829 0.34963 0.35097 0.35504 Eigenvalues --- 0.35533 0.35571 0.35598 0.35617 0.35736 Eigenvalues --- 0.35803 0.35959 0.36041 0.36321 0.36389 Eigenvalues --- 0.38996 0.40603 0.41084 0.42579 0.42782 Eigenvalues --- 0.43313 0.43750 0.46105 0.46338 0.46863 Eigenvalues --- 0.47109 0.47274 0.47563 0.47618 0.47958 Eigenvalues --- 0.48454 0.48742 0.50082 0.52107 0.52370 Eigenvalues --- 0.52896 0.53218 0.54078 0.56371 0.60125 Eigenvalues --- 0.65899 0.67117 1.31029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.01802128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38004123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 -0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00000 0.00000 3.11349 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26884 -0.00000 0.00000 0.00000 0.00000 1.26884 D6 -0.83882 0.00000 0.00000 0.00000 0.00000 -0.83882 D7 -2.93752 -0.00000 0.00000 0.00000 0.00000 -2.93752 D8 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11798 D10 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D11 -3.13427 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0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.036635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977871 7.926481 6.673231 2 9 0 -1.990529 10.818649 2.821730 3 9 0 2.366526 9.377867 -0.055816 4 8 0 1.084623 8.418819 4.468709 5 7 0 1.125986 11.196793 5.089693 6 7 0 2.141781 10.917968 5.937987 7 7 0 2.704263 12.620394 4.567944 8 7 0 -0.492098 7.381569 6.489914 9 7 0 3.768868 4.254698 11.990705 10 6 0 3.060051 11.794893 5.586367 11 6 0 1.482613 12.211051 4.283770 12 6 0 -0.101983 10.427940 5.115407 13 6 0 -0.055174 9.191401 4.179112 14 6 0 -1.350963 8.338833 4.373502 15 6 0 -1.368128 7.117320 3.443829 16 6 0 -1.477972 7.879395 5.803049 17 6 0 -2.193695 7.229032 8.034004 18 6 0 -0.874361 7.013059 7.765470 19 6 0 2.985225 4.722680 11.279077 20 6 0 0.121164 6.430271 8.682387 21 6 0 -0.114424 6.371760 10.060254 22 6 0 0.818171 5.810408 10.914301 23 6 0 2.013885 5.302198 10.397571 24 6 0 2.264505 5.362376 9.024148 25 6 0 1.322685 5.922904 8.178238 26 6 0 0.069152 9.649635 2.729419 27 6 0 1.178346 9.295808 1.965438 28 6 0 1.282427 9.735499 0.657643 29 6 0 0.319167 10.525737 0.057526 30 6 0 -0.792655 10.886003 0.808249 31 6 0 -0.894033 10.445736 2.114477 32 1 0 4.017830 11.846121 6.085055 33 1 0 0.829228 12.615791 3.524503 34 1 0 0.914570 7.975142 5.322589 35 1 0 -2.207738 8.973978 4.140191 36 1 0 -2.743941 7.003341 8.934643 37 1 0 -1.027537 6.782597 10.475279 38 1 0 0.628818 5.771135 11.980550 39 1 0 3.191879 4.968267 8.625143 40 1 0 1.511579 5.964271 7.112821 41 1 0 1.953754 8.678787 2.398063 42 1 0 0.439338 10.848492 -0.969367 43 1 0 -1.581471 11.502728 0.394706 44 1 0 -0.929579 11.081292 4.840415 45 1 0 -0.240781 10.104627 6.146307 46 1 0 -0.485564 6.499240 3.616799 47 1 0 -2.258721 6.512919 3.627403 48 1 0 -1.376576 7.427102 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916659 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648244 4.234180 4.799414 0.000000 5 N 5.481257 3.872895 5.596757 2.846835 0.000000 6 N 5.974982 5.176573 6.192583 3.085790 1.352474 7 N 7.664966 5.323216 5.657490 4.504033 2.188566 8 N 2.551392 5.245416 7.416436 2.765359 4.374329 9 N 9.342163 12.661998 13.165564 9.006970 10.139106 10 C 7.252750 5.839917 6.177152 4.068089 2.084469 11 C 6.630458 4.017345 5.257398 3.817541 1.343656 12 C 4.117626 2.996700 5.825610 2.421325 1.449036 13 C 4.045097 2.869847 4.882008 1.407084 2.499179 14 C 2.847037 2.994416 5.875216 2.438757 3.849174 15 C 3.697980 3.804500 5.595107 2.959774 5.056835 16 C 1.734685 4.217842 7.166022 2.939104 4.277220 17 C 1.718450 6.332016 9.531961 4.987413 5.952511 18 C 2.540095 6.337895 8.790232 4.084411 5.353952 19 C 8.187593 11.551870 12.269204 7.978399 9.147644 20 C 3.984893 7.620001 9.491373 4.757905 6.052839 21 C 4.699831 8.700047 10.840971 6.074006 7.037474 22 C 6.072427 9.922751 11.639056 6.958482 7.939393 23 C 6.758343 10.191169 11.225361 6.762267 7.981741 24 C 6.291578 9.292266 9.928762 5.611238 7.128575 25 C 4.977363 7.977335 8.990329 4.477373 6.114876 26 C 5.273259 2.370106 3.620679 2.360342 3.013551 27 C 6.427481 3.618570 2.346055 2.654102 3.657520 28 C 7.590124 4.070470 1.346177 4.036954 4.669360 29 C 7.835442 3.614045 2.349921 4.948086 5.140426 30 C 6.923291 2.343832 3.605760 4.796888 4.701972 31 C 5.609925 1.357046 4.059773 3.683189 3.673755 32 H 8.040482 6.914142 6.821244 4.791938 3.126520 33 H 6.811616 3.416817 5.066174 4.309446 2.133410 34 H 4.120400 4.772780 5.744828 0.977179 3.236971 35 H 2.847217 2.277790 6.220409 3.354961 4.117788 36 H 2.453751 7.245129 10.610541 6.050293 6.880772 37 H 4.423555 8.705967 11.364816 6.573988 7.288849 38 H 6.769147 10.780647 12.684725 7.977829 8.784581 39 H 7.115251 9.734676 9.771633 5.798515 7.453982 40 H 4.919214 7.364999 7.985795 3.632964 5.623257 41 H 6.569928 4.507313 2.584688 2.260652 3.777622 42 H 8.867061 4.503062 2.590630 5.991024 6.107783 43 H 7.359304 2.554553 4.506071 5.763337 5.428336 44 H 4.184202 2.295579 6.143211 3.359157 2.073845 45 H 3.537461 3.824168 6.767020 2.722679 2.043848 46 H 4.194090 4.642666 5.468913 2.622217 5.180108 47 H 3.434007 4.388661 6.570155 3.939315 5.960974 48 H 4.592947 3.472676 4.882130 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430862 0.000000 9 N 9.147785 11.234574 7.628358 0.000000 10 C 1.317518 1.358390 5.736863 9.918292 0.000000 11 C 2.200681 1.319373 5.664844 11.310498 2.087643 12 C 2.439517 3.602998 3.364794 10.018090 3.476898 13 C 3.301710 4.418561 2.967525 10.000766 4.296878 14 C 4.615063 5.900375 2.476531 10.045626 5.733448 15 C 5.743275 6.937711 3.180549 10.374605 6.788146 16 C 4.727975 6.441557 1.300600 8.885654 5.997643 17 C 6.066127 8.066620 2.302805 7.749471 7.378337 18 C 5.261665 7.380578 1.381654 6.857167 6.564604 19 C 8.223153 10.367842 6.488262 1.157375 9.079028 20 C 5.635074 7.868842 2.467386 5.383663 6.855769 21 C 6.538468 8.783844 3.729568 4.825821 7.713841 22 C 7.252780 9.497869 4.874480 3.505067 8.320275 23 C 7.172247 9.381747 5.086601 2.591389 8.148450 24 C 6.356418 8.528187 4.254214 3.505784 7.336791 25 C 5.535369 7.733004 2.876035 4.827176 6.649548 26 C 4.024843 4.376002 4.427239 11.338635 4.659373 27 C 4.397812 4.489358 5.188986 11.516491 4.785119 28 C 5.478937 5.063071 6.534931 12.831986 5.629686 29 C 6.168921 5.515446 7.205523 13.914996 6.300102 30 C 5.909835 5.419581 6.682269 13.777846 6.204824 31 C 4.904936 4.867892 5.356783 12.554341 5.432221 32 H 2.098250 2.150949 6.358898 9.621246 1.081043 33 H 3.229598 2.145821 6.159274 12.256669 3.146701 34 H 3.247305 5.034964 1.921898 8.151840 4.388983 35 H 5.092100 6.132461 3.316683 10.937184 6.148055 36 H 6.940788 8.961154 3.345228 7.701379 8.237490 37 H 6.908899 9.105098 4.065537 5.629591 8.107586 38 H 8.080317 10.303716 5.830697 3.487062 9.114941 39 H 6.612295 8.674888 4.894375 3.488425 7.473577 40 H 5.129962 7.225156 2.532087 5.640191 6.222860 41 H 4.192892 4.561570 4.940467 10.718488 4.593397 42 H 7.114399 6.239498 8.278165 14.917351 7.123304 43 H 6.703172 6.085442 7.437893 14.684252 6.970109 44 H 3.265669 3.955741 4.074333 10.945522 4.121022 45 H 2.526168 4.182536 2.756134 9.189991 3.750470 46 H 5.640568 6.967654 3.005551 9.657145 6.670421 47 H 6.641361 7.925723 3.474116 10.553493 7.747653 48 H 6.090963 6.952283 4.187123 11.338817 6.994994 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390284 1.551730 0.000000 14 C 4.799091 2.544551 1.563243 0.000000 15 C 5.897314 3.918864 2.562479 1.535149 0.000000 16 C 5.462281 2.976790 2.526438 1.506924 2.481681 17 C 7.238785 4.809000 4.825387 3.916775 4.665163 18 C 6.685557 4.390992 4.275302 3.672911 4.351007 19 C 10.357020 8.948278 8.923173 8.919981 9.277775 20 C 7.390453 5.362322 5.285303 4.937232 5.489309 21 C 8.367534 6.395644 6.522402 6.143090 6.775302 22 C 9.239787 7.469636 7.586608 7.340308 7.892774 23 C 9.240837 7.658419 7.620771 7.538750 7.942746 24 C 8.365816 6.821910 6.596720 6.599955 6.885914 25 C 7.398192 5.630804 5.345520 5.240336 5.575100 26 C 3.312813 2.515548 1.525465 2.537308 2.998128 27 C 3.737095 3.583750 2.536301 3.621046 3.662783 28 C 4.395136 4.718869 3.806043 4.763720 4.652218 29 C 4.696278 5.076326 4.348339 5.118548 5.092280 30 C 4.360258 4.386167 3.844252 4.417104 4.634697 31 C 3.670234 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463665 5.222022 6.637349 7.638466 33 H 1.080377 2.860913 3.596822 4.875079 5.921829 34 H 4.398266 2.663179 1.930604 2.483078 3.078361 35 H 4.911002 2.738476 2.163866 1.091745 2.153379 36 H 8.161778 5.770128 5.884909 4.952568 5.661704 37 H 8.608353 6.547778 6.810987 6.305406 7.047647 38 H 10.071838 8.327670 8.545672 8.269207 8.869928 39 H 8.615510 7.278447 6.938689 7.076339 7.228977 40 H 6.857596 5.149523 4.634192 4.619151 4.804554 41 H 4.031718 3.830084 2.733258 3.865110 3.816635 42 H 5.526340 6.123264 5.431144 6.168453 6.055153 43 H 5.001515 5.062517 4.689727 5.088633 5.345509 44 H 2.721191 1.089682 2.184856 2.813654 4.225618 45 H 3.297902 1.089290 2.176762 2.737402 4.183097 46 H 6.078104 4.222279 2.783731 2.169244 1.091266 47 H 6.848146 4.710951 3.512017 2.171325 1.091859 48 H 5.883794 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717629 3.027206 2.500960 3.716560 1.399087 22 C 5.973096 4.402266 3.771760 2.452007 2.418985 23 C 6.320177 5.196428 4.265790 1.434014 2.792275 24 C 5.542291 4.933593 3.763177 2.452215 2.418907 25 C 4.160896 3.753891 2.487132 3.717497 1.398299 26 C 3.869695 6.254471 5.762253 10.289559 6.767927 27 C 4.877449 7.243598 6.562386 10.531960 7.378776 28 C 6.127000 8.530915 7.911044 11.867719 8.756117 29 C 6.576007 8.989268 8.554286 12.911489 9.549883 30 C 5.870041 8.218752 7.962996 12.723882 9.093441 31 C 4.531297 6.861275 6.611912 11.480066 7.764794 32 H 6.783677 7.981162 7.079252 8.876235 7.159718 33 H 5.740069 7.647930 7.230396 11.273108 8.084911 34 H 2.442184 4.191630 3.177034 7.095483 3.782111 35 H 2.120322 4.266944 4.331945 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820330 2.742089 2.723901 4.581661 2.158265 38 H 6.858924 5.066288 4.644225 2.672822 3.401478 39 H 6.184366 5.870682 4.631902 2.673273 3.401473 40 H 3.784259 4.022096 2.686748 4.590303 2.148010 41 H 4.899969 7.146114 6.291418 9.776867 6.921484 42 H 7.639191 10.054553 9.629835 13.929519 10.619711 43 H 6.510717 8.774861 8.659406 13.612249 9.864809 44 H 3.388148 5.161096 5.010940 9.859717 6.123464 45 H 2.569071 3.955543 3.546957 8.106652 4.479241 46 H 2.769366 4.791869 4.198410 8.597270 5.102260 47 H 2.685193 4.464883 4.392061 9.447331 5.587803 48 H 3.436920 5.698839 5.407259 10.257735 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032391 9.071548 9.026779 7.926144 6.719337 27 C 8.703296 9.610405 9.367385 8.153343 7.070799 28 C 10.083404 10.991857 10.726388 9.491422 8.431895 29 C 10.839654 11.847063 11.707859 10.528292 9.388241 30 C 10.316879 11.423166 11.445988 10.361355 9.133661 31 C 8.963283 10.092315 10.174557 9.141141 7.882832 32 H 7.927569 8.365959 8.089284 7.331532 6.835913 33 H 9.088149 10.046018 10.105995 9.215104 8.166730 34 H 5.106382 5.996883 5.840254 4.727622 3.540193 35 H 6.797106 8.065536 8.393978 7.543054 6.170799 36 H 2.929208 4.246267 5.260319 5.271178 4.275154 37 H 1.083886 2.131791 3.383470 3.867862 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140642 1.082823 41 H 8.264920 9.057785 8.683150 7.416208 6.434560 42 H 11.916389 12.913070 12.745503 11.545520 10.426907 43 H 11.040919 12.199290 12.305709 11.267774 10.007594 44 H 7.077492 8.229760 8.540720 7.772503 6.543907 45 H 5.410106 6.503496 6.798536 6.086655 4.905097 46 H 6.455394 7.444982 7.325232 6.172095 4.940511 47 H 6.782294 7.941012 8.096677 7.134997 5.821056 48 H 7.837355 8.942373 8.944894 7.837898 6.554786 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628223 5.615870 6.433813 7.194068 7.204670 33 H 3.163536 3.684407 4.089054 4.080248 3.605650 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037163 4.988918 5.045925 4.093915 36 H 7.308978 8.319228 9.601305 10.029611 9.215251 37 H 8.331924 9.143278 10.509117 11.151425 10.504503 38 H 10.046861 10.631452 12.014642 12.839806 12.369429 39 H 8.150225 8.193508 9.479112 10.608581 10.583002 40 H 5.905651 6.140499 7.479572 8.485635 8.323495 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987078 4.919320 4.974338 4.039214 45 H 3.460954 4.488627 5.708052 6.128959 5.423097 46 H 3.319659 3.649162 4.728189 5.434031 5.217849 47 H 4.008036 4.724407 5.634201 5.957536 5.405630 48 H 2.672066 3.194744 3.927620 4.237062 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469386 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434734 5.019567 4.977552 0.000000 35 H 2.827615 7.126667 4.781740 3.484902 0.000000 36 H 7.860464 8.791712 8.575357 5.232211 5.211304 37 H 9.129042 8.388627 9.262128 5.634195 6.806494 38 H 11.023174 9.118537 10.880911 7.019099 8.931712 39 H 9.438544 7.378286 9.491221 5.013411 8.081854 40 H 7.131195 6.475628 7.588435 2.757707 5.632777 41 H 3.363394 5.280750 4.246579 3.182432 4.521079 42 H 3.383813 7.972812 4.844608 6.933304 6.052140 43 H 2.132467 7.990629 4.104389 6.554245 4.562395 44 H 2.799273 5.158580 2.679499 3.644386 2.562181 45 H 4.098628 4.601338 3.784802 2.558917 3.028496 46 H 4.242481 7.413634 6.256948 2.654878 3.060090 47 H 4.429262 8.595242 6.840399 3.883494 2.514431 48 H 3.070036 7.888294 5.749621 3.755752 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316966 0.000000 38 H 4.708651 2.456097 0.000000 39 H 6.282617 4.951592 4.297981 0.000000 40 H 4.744276 4.292190 4.950895 2.470334 0.000000 41 H 8.222064 8.816181 10.101186 7.353736 5.458302 42 H 11.090891 12.233689 13.910996 11.584824 9.504056 43 H 9.722466 11.144704 13.113670 11.542276 9.239834 44 H 6.056756 7.088023 9.033709 8.287319 6.107945 45 H 4.864011 5.513153 7.319409 6.656573 4.598637 46 H 5.799469 6.885693 8.469021 6.399294 4.061642 47 H 5.351892 6.962898 8.869228 7.554627 5.163750 48 H 6.692019 8.110935 9.929659 8.105543 5.719728 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477804 5.973416 4.512970 0.000000 45 H 4.571470 7.186704 6.069025 1.770218 0.000000 46 H 3.490847 6.387829 6.051264 4.763359 4.411025 47 H 4.893588 6.870736 5.983911 4.909995 4.828802 48 H 3.557782 5.132197 4.545769 4.418213 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600775452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000250 0.000000663 0.000000242 2 9 0.000000402 0.000001073 0.000000597 3 9 -0.000000216 0.000000390 -0.000000117 4 8 -0.000000036 -0.000000111 -0.000000117 5 7 0.000000618 0.000000105 0.000000315 6 7 0.000000796 -0.000000615 0.000000326 7 7 0.000000928 -0.000000334 0.000000591 8 7 -0.000000329 0.000000192 -0.000000106 9 7 -0.000000465 -0.000002018 -0.000001050 10 6 0.000000910 -0.000000893 0.000000168 11 6 0.000000756 -0.000000201 0.000000567 12 6 0.000000446 0.000000024 0.000000342 13 6 -0.000000084 0.000000453 0.000000152 14 6 -0.000000133 0.000000646 0.000000117 15 6 -0.000000581 0.000000825 -0.000000059 16 6 0.000000254 0.000000253 0.000000207 17 6 -0.000000109 0.000000157 -0.000000048 18 6 -0.000000102 -0.000000064 -0.000000250 19 6 -0.000000551 -0.000001649 -0.000001030 20 6 -0.000000263 -0.000000497 -0.000000355 21 6 -0.000000133 -0.000000739 -0.000000337 22 6 -0.000000115 -0.000001177 -0.000000563 23 6 -0.000000351 -0.000001293 -0.000000680 24 6 -0.000000475 -0.000001045 -0.000000657 25 6 -0.000000356 -0.000000714 -0.000000535 26 6 0.000000052 0.000000531 0.000000260 27 6 -0.000000035 0.000000355 -0.000000036 28 6 -0.000000338 0.000000635 0.000000296 29 6 0.000000067 0.000000938 0.000000292 30 6 0.000000238 0.000001110 0.000000474 31 6 0.000000068 0.000000939 0.000000521 32 1 0.000000934 -0.000001073 0.000000201 33 1 0.000000881 0.000000256 0.000000717 34 1 -0.000000170 -0.000000148 -0.000000122 35 1 -0.000000034 0.000000915 0.000000324 36 1 -0.000000077 0.000000172 0.000000041 37 1 -0.000000017 -0.000000584 -0.000000165 38 1 -0.000000136 -0.000001265 -0.000000518 39 1 -0.000000596 -0.000001224 -0.000000890 40 1 -0.000000472 -0.000000537 -0.000000545 41 1 -0.000000269 0.000000108 -0.000000150 42 1 -0.000000026 0.000001094 0.000000416 43 1 0.000000284 0.000001396 0.000000712 44 1 0.000000598 0.000000439 0.000000529 45 1 0.000000458 0.000000044 0.000000349 46 1 -0.000000695 0.000000526 -0.000000273 47 1 -0.000000700 0.000000980 -0.000000106 48 1 -0.000000576 0.000000962 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000117 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= 8.46D-11 DEPred=-2.04D-12 R=-4.15D+01 Trust test=-4.15D+01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00264 0.00310 0.00435 0.00806 Eigenvalues --- 0.00912 0.01042 0.01490 0.01548 0.01652 Eigenvalues --- 0.01823 0.01911 0.02047 0.02124 0.02127 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02233 Eigenvalues --- 0.02237 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02297 0.02301 0.02304 0.02355 0.02480 Eigenvalues --- 0.02521 0.02559 0.03010 0.03270 0.04378 Eigenvalues --- 0.04781 0.05032 0.05210 0.05454 0.05543 Eigenvalues --- 0.05617 0.05989 0.06733 0.06968 0.07310 Eigenvalues --- 0.07523 0.08485 0.08545 0.09536 0.12803 Eigenvalues --- 0.15382 0.15793 0.15851 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16019 Eigenvalues --- 0.16025 0.16093 0.16340 0.17320 0.17724 Eigenvalues --- 0.18877 0.19534 0.21089 0.22033 0.22298 Eigenvalues --- 0.22758 0.23062 0.23397 0.23480 0.23737 Eigenvalues --- 0.24168 0.24588 0.24826 0.24974 0.25003 Eigenvalues --- 0.25266 0.25682 0.25838 0.26326 0.26814 Eigenvalues --- 0.27750 0.29464 0.29872 0.30342 0.30848 Eigenvalues --- 0.32479 0.33187 0.34142 0.34562 0.34690 Eigenvalues --- 0.34720 0.34829 0.34967 0.35098 0.35513 Eigenvalues --- 0.35536 0.35571 0.35598 0.35622 0.35741 Eigenvalues --- 0.35811 0.35960 0.36046 0.36332 0.36407 Eigenvalues --- 0.39000 0.40586 0.40816 0.42597 0.42772 Eigenvalues --- 0.43317 0.43749 0.46101 0.46292 0.46824 Eigenvalues --- 0.47118 0.47275 0.47573 0.47678 0.47884 Eigenvalues --- 0.48477 0.48721 0.50114 0.52166 0.52351 Eigenvalues --- 0.52938 0.53171 0.54083 0.56392 0.60085 Eigenvalues --- 0.66324 0.67196 1.31063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.73789781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09296 0.90704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -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 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.444853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977873 7.926475 6.673229 2 9 0 -1.990527 10.818653 2.821734 3 9 0 2.366522 9.377865 -0.055818 4 8 0 1.084622 8.418816 4.468707 5 7 0 1.125990 11.196791 5.089692 6 7 0 2.141789 10.917961 5.937980 7 7 0 2.704265 12.620393 4.567940 8 7 0 -0.492098 7.381570 6.489915 9 7 0 3.768869 4.254706 11.990709 10 6 0 3.060057 11.794887 5.586358 11 6 0 1.482614 12.211051 4.283771 12 6 0 -0.101980 10.427937 5.115408 13 6 0 -0.055174 9.191400 4.179111 14 6 0 -1.350963 8.338834 4.373503 15 6 0 -1.368132 7.117322 3.443828 16 6 0 -1.477972 7.879394 5.803049 17 6 0 -2.193697 7.229026 8.034002 18 6 0 -0.874362 7.013058 7.765470 19 6 0 2.985226 4.722687 11.279081 20 6 0 0.121163 6.430271 8.682388 21 6 0 -0.114430 6.371751 10.060254 22 6 0 0.818165 5.810401 10.914302 23 6 0 2.013885 5.302202 10.397573 24 6 0 2.264511 5.362389 9.024152 25 6 0 1.322690 5.922915 8.178241 26 6 0 0.069152 9.649635 2.729420 27 6 0 1.178345 9.295806 1.965437 28 6 0 1.282425 9.735499 0.657642 29 6 0 0.319166 10.525738 0.057527 30 6 0 -0.792655 10.886006 0.808251 31 6 0 -0.894032 10.445739 2.114479 32 1 0 4.017839 11.846112 6.085042 33 1 0 0.829225 12.615796 3.524509 34 1 0 0.914570 7.975139 5.322588 35 1 0 -2.207738 8.973981 4.140193 36 1 0 -2.743944 7.003332 8.934639 37 1 0 -1.027548 6.782579 10.475277 38 1 0 0.628808 5.771121 11.980550 39 1 0 3.191888 4.968289 8.625148 40 1 0 1.511588 5.964288 7.112825 41 1 0 1.953751 8.678783 2.398060 42 1 0 0.439337 10.848494 -0.969366 43 1 0 -1.581469 11.502734 0.394709 44 1 0 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6.332017 9.531962 4.987415 5.952516 18 C 2.540095 6.337895 8.790233 4.084412 5.353954 19 C 8.187593 11.551868 12.269206 7.978399 9.147640 20 C 3.984893 7.620000 9.491374 4.757906 6.052839 21 C 4.699831 8.700049 10.840975 6.074010 7.037481 22 C 6.072427 9.922751 11.639060 6.958485 7.939397 23 C 6.758343 10.191167 11.225363 6.762268 7.981738 24 C 6.291578 9.292263 9.928761 5.611235 7.128565 25 C 4.977364 7.977332 8.990327 4.477369 6.114866 26 C 5.273260 2.370106 3.620679 2.360342 3.013550 27 C 6.427481 3.618570 2.346055 2.654102 3.657520 28 C 7.590125 4.070470 1.346178 4.036954 4.669359 29 C 7.835442 3.614045 2.349921 4.948086 5.140425 30 C 6.923292 2.343832 3.605760 4.796888 4.701970 31 C 5.609927 1.357046 4.059773 3.683189 3.673753 32 H 8.040491 6.914138 6.821235 4.791937 3.126520 33 H 6.811619 3.416813 5.066184 4.309452 2.133410 34 H 4.120402 4.772780 5.744828 0.977179 3.236971 35 H 2.847217 2.277791 6.220409 3.354961 4.117787 36 H 2.453750 7.245131 10.610542 6.050294 6.880778 37 H 4.423554 8.705971 11.364821 6.573995 7.288862 38 H 6.769147 10.780650 12.684731 7.977834 8.784589 39 H 7.115252 9.734670 9.771630 5.798509 7.453967 40 H 4.919215 7.364993 7.985791 3.632955 5.623241 41 H 6.569928 4.507313 2.584688 2.260652 3.777623 42 H 8.867062 4.503062 2.590631 5.991024 6.107781 43 H 7.359306 2.554553 4.506071 5.763337 5.428333 44 H 4.184206 2.295578 6.143212 3.359157 2.073844 45 H 3.537468 3.824168 6.767020 2.722679 2.043848 46 H 4.194086 4.642666 5.468913 2.622217 5.180109 47 H 3.434001 4.388661 6.570154 3.939314 5.960975 48 H 4.592943 3.472676 4.882130 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430862 0.000000 9 N 9.147781 11.234571 7.628358 0.000000 10 C 1.317518 1.358390 5.736862 9.918289 0.000000 11 C 2.200681 1.319373 5.664843 11.310494 2.087643 12 C 2.439517 3.602998 3.364791 10.018085 3.476898 13 C 3.301708 4.418561 2.967524 10.000765 4.296877 14 C 4.615062 5.900375 2.476531 10.045627 5.733448 15 C 5.743274 6.937711 3.180552 10.374610 6.788145 16 C 4.727977 6.441558 1.300600 8.885654 5.997645 17 C 6.066135 8.066626 2.302805 7.749472 7.378346 18 C 5.261669 7.380581 1.381654 6.857167 6.564608 19 C 8.223149 10.367840 6.488263 1.157375 9.079026 20 C 5.635075 7.868844 2.467386 5.383663 6.855772 21 C 6.538478 8.783853 3.729569 4.825821 7.713852 22 C 7.252788 9.497877 4.874480 3.505067 8.320284 23 C 7.172244 9.381746 5.086602 2.591389 8.148449 24 C 6.356406 8.528178 4.254214 3.505784 7.336780 25 C 5.535357 7.732996 2.876034 4.827176 6.649538 26 C 4.024839 4.376001 4.427239 11.338635 4.659369 27 C 4.397807 4.489358 5.188986 11.516492 4.785114 28 C 5.478931 5.063070 6.534931 12.831987 5.629680 29 C 6.168916 5.515442 7.205523 13.914997 6.300095 30 C 5.909831 5.419577 6.682269 13.777845 6.204818 31 C 4.904932 4.867888 5.356783 12.554340 5.432216 32 H 2.098250 2.150949 6.358898 9.621243 1.081043 33 H 3.229598 2.145821 6.159273 12.256666 3.146701 34 H 3.247303 5.034966 1.921898 8.151839 4.388982 35 H 5.092099 6.132460 3.316683 10.937183 6.148054 36 H 6.940798 8.961162 3.345228 7.701379 8.237501 37 H 6.908917 9.105115 4.065538 5.629591 8.107605 38 H 8.080330 10.303728 5.830698 3.487062 9.114955 39 H 6.612275 8.674872 4.894375 3.488425 7.473557 40 H 5.129940 7.225139 2.532086 5.640190 6.222840 41 H 4.192888 4.561572 4.940468 10.718490 4.593393 42 H 7.114394 6.239494 8.278165 14.917352 7.123297 43 H 6.703168 6.085437 7.437893 14.684251 6.970103 44 H 3.265670 3.955741 4.074330 10.945516 4.121022 45 H 2.526170 4.182536 2.756130 9.189985 3.750471 46 H 5.640567 6.967656 3.005555 9.657152 6.670421 47 H 6.641360 7.925723 3.474119 10.553499 7.747652 48 H 6.090961 6.952283 4.187125 11.338822 6.994992 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390286 1.551730 0.000000 14 C 4.799091 2.544550 1.563242 0.000000 15 C 5.897315 3.918864 2.562479 1.535149 0.000000 16 C 5.462282 2.976790 2.526438 1.506924 2.481681 17 C 7.238789 4.809003 4.825389 3.916775 4.665161 18 C 6.685559 4.390992 4.275303 3.672911 4.351008 19 C 10.357017 8.948273 8.923172 8.919982 9.277780 20 C 7.390453 5.362320 5.285303 4.937232 5.489312 21 C 8.367540 6.395647 6.522405 6.143091 6.775303 22 C 9.239791 7.469637 7.586611 7.340309 7.892776 23 C 9.240835 7.658415 7.620770 7.538751 7.942750 24 C 8.365808 6.821901 6.596717 6.599955 6.885920 25 C 7.398184 5.630795 5.345515 5.240336 5.575105 26 C 3.312814 2.515548 1.525465 2.537309 2.998128 27 C 3.737098 3.583750 2.536301 3.621046 3.662782 28 C 4.395139 4.718869 3.806043 4.763720 4.652218 29 C 4.696278 5.076326 4.348339 5.118548 5.092280 30 C 4.360256 4.386167 3.844252 4.417105 4.634697 31 C 3.670232 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222020 6.637349 7.638465 33 H 1.080377 2.860913 3.596825 4.875080 5.921832 34 H 4.398268 2.663178 1.930604 2.483078 3.078363 35 H 4.911001 2.738476 2.163866 1.091745 2.153379 36 H 8.161783 5.770132 5.884911 4.952568 5.661701 37 H 8.608365 6.547786 6.810993 6.305408 7.047646 38 H 10.071846 8.327674 8.545676 8.269208 8.869929 39 H 8.615496 7.278434 6.938683 7.076338 7.228984 40 H 6.857582 5.149508 4.634184 4.619150 4.804561 41 H 4.031723 3.830085 2.733258 3.865110 3.816635 42 H 5.526340 6.123264 5.431144 6.168453 6.055153 43 H 5.001512 5.062516 4.689727 5.088633 5.345510 44 H 2.721190 1.089682 2.184855 2.813653 4.225617 45 H 3.297901 1.089290 2.176762 2.737402 4.183098 46 H 6.078107 4.222279 2.783732 2.169244 1.091266 47 H 6.848146 4.710951 3.512017 2.171325 1.091859 48 H 5.883795 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605568 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717629 3.027205 2.500960 3.716560 1.399087 22 C 5.973096 4.402265 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933594 3.763178 2.452215 2.418907 25 C 4.160896 3.753892 2.487132 3.717497 1.398299 26 C 3.869695 6.254472 5.762253 10.289558 6.767927 27 C 4.877449 7.243599 6.562387 10.531961 7.378777 28 C 6.127000 8.530915 7.911045 11.867720 8.756118 29 C 6.576007 8.989269 8.554287 12.911490 9.549884 30 C 5.870041 8.218753 7.962996 12.723882 9.093441 31 C 4.531297 6.861277 6.611912 11.480065 7.764794 32 H 6.783679 7.981172 7.079257 8.876233 7.159722 33 H 5.740070 7.647932 7.230396 11.273105 8.084911 34 H 2.442185 4.191632 3.177035 7.095483 3.782111 35 H 2.120322 4.266944 4.331944 9.798168 5.703137 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820331 2.742087 2.723901 4.581661 2.158265 38 H 6.858925 5.066287 4.644225 2.672822 3.401478 39 H 6.184365 5.870683 4.631902 2.673273 3.401473 40 H 3.784258 4.022097 2.686749 4.590302 2.148010 41 H 4.899969 7.146115 6.291419 9.776869 6.921485 42 H 7.639191 10.054554 9.629836 13.929520 10.619712 43 H 6.510717 8.774861 8.659406 13.612248 9.864809 44 H 3.388147 5.161097 5.010938 9.859711 6.123461 45 H 2.569072 3.955547 3.546957 8.106645 4.479238 46 H 2.769366 4.791867 4.198411 8.597276 5.102263 47 H 2.685193 4.464880 4.392061 9.447336 5.587806 48 H 3.436920 5.698838 5.407260 10.257739 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032394 9.071550 9.026779 7.926142 6.719334 27 C 8.703299 9.610408 9.367386 8.153341 7.070796 28 C 10.083407 10.991860 10.726389 9.491420 8.431893 29 C 10.839657 11.847066 11.707859 10.528290 9.388239 30 C 10.316882 11.423168 11.445988 10.361353 9.133658 31 C 8.963285 10.092316 10.174556 9.141138 7.882829 32 H 7.927583 8.365970 8.089284 7.331520 6.835903 33 H 9.088153 10.046021 10.105992 9.215097 8.166723 34 H 5.106385 5.996886 5.840254 4.727618 3.540189 35 H 6.797106 8.065536 8.393978 7.543053 6.170798 36 H 2.929206 4.246266 5.260319 5.271179 4.275155 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140642 1.082823 41 H 8.264925 9.057789 8.683152 7.416207 6.434558 42 H 11.916392 12.913073 12.745504 11.545519 10.426906 43 H 11.040921 12.199292 12.305708 11.267771 10.007591 44 H 7.077494 8.229760 8.540715 7.772493 6.543898 45 H 5.410109 6.503497 6.798530 6.086644 4.905086 46 H 6.455395 7.444985 7.325237 6.172103 4.940518 47 H 6.782294 7.941014 8.096682 7.135005 5.821064 48 H 7.837357 8.942375 8.944898 7.837904 6.554791 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628218 5.615864 6.433805 7.194060 7.204663 33 H 3.163541 3.684416 4.089062 4.080253 3.605652 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037164 4.988919 5.045925 4.093915 36 H 7.308979 8.319228 9.601305 10.029612 9.215252 37 H 8.331930 9.143284 10.509122 11.151430 10.504507 38 H 10.046864 10.631457 12.014647 12.839811 12.369433 39 H 8.150220 8.193504 9.479108 10.608577 10.582998 40 H 5.905644 6.140493 7.479567 8.485630 8.323490 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987079 4.919321 4.974338 4.039214 45 H 3.460954 4.488627 5.708052 6.128959 5.423098 46 H 3.319659 3.649161 4.728189 5.434031 5.217849 47 H 4.008036 4.724407 5.634201 5.957536 5.405630 48 H 2.672066 3.194745 3.927620 4.237062 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469381 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434734 5.019566 4.977556 0.000000 35 H 2.827616 7.126666 4.781738 3.484903 0.000000 36 H 7.860465 8.791725 8.575359 5.232213 5.211303 37 H 9.129047 8.388650 9.262137 5.634201 6.806494 38 H 11.023177 9.118555 10.880917 7.019103 8.931712 39 H 9.438539 7.378264 9.491209 5.013405 8.081853 40 H 7.131189 6.475606 7.588424 2.757698 5.632776 41 H 3.363394 5.280744 4.246589 3.182432 4.521080 42 H 3.383813 7.972803 4.844614 6.933304 6.052140 43 H 2.132467 7.990622 4.104388 6.554245 4.562396 44 H 2.799273 5.158581 2.679496 3.644385 2.562180 45 H 4.098628 4.601340 3.784800 2.558916 3.028496 46 H 4.242482 7.413633 6.256952 2.654880 3.060090 47 H 4.429263 8.595241 6.840401 3.883496 2.514431 48 H 3.070036 7.888292 5.749624 3.755754 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316962 0.000000 38 H 4.708649 2.456096 0.000000 39 H 6.282618 4.951592 4.297981 0.000000 40 H 4.744278 4.292190 4.950895 2.470334 0.000000 41 H 8.222064 8.816187 10.101192 7.353732 5.458296 42 H 11.090891 12.233694 13.911001 11.584820 9.504052 43 H 9.722467 11.144708 13.113672 11.542272 9.239830 44 H 6.056759 7.088029 9.033712 8.287306 6.107932 45 H 4.864016 5.513162 7.319412 6.656559 4.598621 46 H 5.799466 6.885693 8.469023 6.399304 4.061652 47 H 5.351887 6.962894 8.869227 7.554638 5.163762 48 H 6.692017 8.110934 9.929661 8.105550 5.719735 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477804 5.973417 4.512970 0.000000 45 H 4.571470 7.186705 6.069025 1.770219 0.000000 46 H 3.490847 6.387829 6.051264 4.763358 4.411026 47 H 4.893588 6.870736 5.983912 4.909993 4.828802 48 H 3.557782 5.132197 4.545769 4.418212 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600767128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000000 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3571 3421. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2967 2762. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 0.000000666 0.000000231 2 9 0.000000359 0.000001062 0.000000611 3 9 -0.000000281 0.000000426 -0.000000060 4 8 -0.000000085 -0.000000034 -0.000000128 5 7 0.000000667 -0.000000024 0.000000336 6 7 0.000000727 -0.000000619 0.000000277 7 7 0.000000912 -0.000000451 0.000000496 8 7 -0.000000256 0.000000071 -0.000000110 9 7 -0.000000497 -0.000002019 -0.000001082 10 6 0.000000883 -0.000000737 0.000000299 11 6 0.000000803 -0.000000115 0.000000534 12 6 0.000000470 0.000000151 0.000000370 13 6 -0.000000010 0.000000328 0.000000184 14 6 -0.000000136 0.000000650 0.000000104 15 6 -0.000000581 0.000000796 -0.000000081 16 6 0.000000056 0.000000317 0.000000172 17 6 -0.000000095 0.000000199 0.000000016 18 6 -0.000000129 -0.000000059 -0.000000267 19 6 -0.000000429 -0.000001706 -0.000000913 20 6 -0.000000247 -0.000000508 -0.000000326 21 6 -0.000000121 -0.000000686 -0.000000337 22 6 -0.000000195 -0.000001081 -0.000000523 23 6 -0.000000370 -0.000001290 -0.000000727 24 6 -0.000000481 -0.000001108 -0.000000742 25 6 -0.000000404 -0.000000735 -0.000000551 26 6 0.000000076 0.000000528 0.000000230 27 6 -0.000000080 0.000000378 -0.000000001 28 6 -0.000000228 0.000000616 0.000000178 29 6 0.000000051 0.000000927 0.000000339 30 6 0.000000200 0.000001103 0.000000486 31 6 0.000000098 0.000000934 0.000000473 32 1 0.000000923 -0.000001070 0.000000224 33 1 0.000000899 0.000000215 0.000000701 34 1 -0.000000179 -0.000000137 -0.000000122 35 1 -0.000000016 0.000000904 0.000000318 36 1 -0.000000072 0.000000189 0.000000038 37 1 0.000000024 -0.000000532 -0.000000170 38 1 -0.000000099 -0.000001223 -0.000000500 39 1 -0.000000611 -0.000001285 -0.000000890 40 1 -0.000000496 -0.000000587 -0.000000547 41 1 -0.000000258 0.000000117 -0.000000129 42 1 -0.000000015 0.000001093 0.000000407 43 1 0.000000282 0.000001384 0.000000707 44 1 0.000000599 0.000000432 0.000000552 45 1 0.000000460 0.000000028 0.000000341 46 1 -0.000000692 0.000000533 -0.000000270 47 1 -0.000000692 0.000000990 -0.000000105 48 1 -0.000000575 0.000000971 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 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= -1.08D-10 DEPred=-2.44D-11 R= 4.41D+00 Trust test= 4.41D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00297 0.00358 0.00434 0.00714 Eigenvalues --- 0.00899 0.01010 0.01473 0.01577 0.01646 Eigenvalues --- 0.01822 0.01910 0.02061 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02239 0.02240 0.02262 0.02266 0.02273 Eigenvalues --- 0.02292 0.02300 0.02304 0.02344 0.02502 Eigenvalues --- 0.02517 0.02556 0.03003 0.03264 0.04400 Eigenvalues --- 0.04763 0.04910 0.05191 0.05457 0.05528 Eigenvalues --- 0.05621 0.06000 0.06731 0.06906 0.07109 Eigenvalues --- 0.07544 0.08453 0.08548 0.09544 0.12839 Eigenvalues --- 0.15223 0.15816 0.15820 0.15995 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16028 0.16109 0.16324 0.17229 0.17491 Eigenvalues --- 0.18863 0.19520 0.21176 0.22032 0.22297 Eigenvalues --- 0.22956 0.23247 0.23339 0.23468 0.23747 Eigenvalues --- 0.24161 0.24599 0.24834 0.24982 0.25004 Eigenvalues --- 0.25274 0.25732 0.25808 0.26359 0.26853 Eigenvalues --- 0.27633 0.29385 0.29763 0.30361 0.30852 Eigenvalues --- 0.32395 0.33184 0.34115 0.34555 0.34666 Eigenvalues --- 0.34714 0.34836 0.34957 0.35104 0.35508 Eigenvalues --- 0.35534 0.35571 0.35598 0.35618 0.35742 Eigenvalues --- 0.35808 0.35957 0.36036 0.36327 0.36372 Eigenvalues --- 0.39080 0.40620 0.41007 0.42596 0.42778 Eigenvalues --- 0.43318 0.43749 0.46102 0.46256 0.46863 Eigenvalues --- 0.47114 0.47273 0.47600 0.47728 0.47965 Eigenvalues --- 0.48447 0.48723 0.50220 0.52185 0.52380 Eigenvalues --- 0.52876 0.53253 0.54080 0.56436 0.60106 Eigenvalues --- 0.65940 0.67133 1.30962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.26681001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43342668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 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-0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01180 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.971967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926467 6.673226 2 9 0 -1.990520 10.818660 2.821740 3 9 0 2.366518 9.377860 -0.055821 4 8 0 1.084622 8.418807 4.468703 5 7 0 1.125996 11.196788 5.089688 6 7 0 2.141808 10.917950 5.937959 7 7 0 2.704262 12.620400 4.567933 8 7 0 -0.492098 7.381572 6.489917 9 7 0 3.768867 4.254717 11.990718 10 6 0 3.060070 11.794881 5.586335 11 6 0 1.482607 12.211059 4.283775 12 6 0 -0.101972 10.427933 5.115410 13 6 0 -0.055171 9.191397 4.179112 14 6 0 -1.350964 8.338836 4.373504 15 6 0 -1.368139 7.117325 3.443827 16 6 0 -1.477972 7.879393 5.803050 17 6 0 -2.193701 7.229017 8.033999 18 6 0 -0.874364 7.013054 7.765470 19 6 0 2.985224 4.722694 11.279088 20 6 0 0.121161 6.430270 8.682389 21 6 0 -0.114441 6.371735 10.060253 22 6 0 0.818154 5.810388 10.914303 23 6 0 2.013883 5.302207 10.397579 24 6 0 2.264518 5.362410 9.024160 25 6 0 1.322697 5.922933 8.178247 26 6 0 0.069154 9.649634 2.729420 27 6 0 1.178344 9.295802 1.965436 28 6 0 1.282423 9.735497 0.657641 29 6 0 0.319167 10.525741 0.057528 30 6 0 -0.792652 10.886011 0.808255 31 6 0 -0.894029 10.445742 2.114483 32 1 0 4.017858 11.846102 6.085006 33 1 0 0.829207 12.615812 3.524528 34 1 0 0.914571 7.975133 5.322586 35 1 0 -2.207736 8.973986 4.140198 36 1 0 -2.743949 7.003320 8.934634 37 1 0 -1.027567 6.782548 10.475274 38 1 0 0.628789 5.771095 11.980549 39 1 0 3.191904 4.968324 8.625159 40 1 0 1.511603 5.964317 7.112833 41 1 0 1.953749 8.678776 2.398056 42 1 0 0.439336 10.848498 -0.969364 43 1 0 -1.581465 11.502742 0.394716 44 1 0 -0.929570 11.081286 4.840425 45 1 0 -0.240763 10.104618 6.146311 46 1 0 -0.485578 6.499239 3.616794 47 1 0 -2.258735 6.512929 3.627403 48 1 0 -1.376589 7.427109 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916665 0.000000 3 F 8.714882 5.416645 0.000000 4 O 4.648248 4.234180 4.799413 0.000000 5 N 5.481274 3.872887 5.596755 2.846843 0.000000 6 N 5.975010 5.176564 6.192558 3.085785 1.352474 7 N 7.664982 5.323198 5.657494 4.504050 2.188566 8 N 2.551392 5.245414 7.416438 2.765359 4.374328 9 N 9.342163 12.661993 13.165572 9.006971 10.139099 10 C 7.252775 5.839902 6.177130 4.068092 2.084469 11 C 6.630468 4.017330 5.257415 3.817560 1.343656 12 C 4.117638 2.996700 5.825610 2.421326 1.449036 13 C 4.045103 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994417 5.875216 2.438757 3.849174 15 C 3.697970 3.804501 5.595107 2.959774 5.056836 16 C 1.734686 4.217844 7.166022 2.939104 4.277224 17 C 1.718450 6.332019 9.531963 4.987417 5.952526 18 C 2.540095 6.337895 8.790235 4.084414 5.353959 19 C 8.187593 11.551865 12.269211 7.978401 9.147639 20 C 3.984893 7.619999 9.491377 4.757908 6.052841 21 C 4.699830 8.700051 10.840983 6.074017 7.037495 22 C 6.072427 9.922753 11.639069 6.958492 7.939409 23 C 6.758343 10.191165 11.225368 6.762270 7.981738 24 C 6.291579 9.292257 9.928761 5.611230 7.128553 25 C 4.977365 7.977326 8.990327 4.477364 6.114854 26 C 5.273262 2.370106 3.620679 2.360342 3.013547 27 C 6.427483 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669356 29 C 7.835443 3.614045 2.349921 4.948086 5.140420 30 C 6.923294 2.343832 3.605760 4.796888 4.701964 31 C 5.609929 1.357046 4.059773 3.683189 3.673747 32 H 8.040512 6.914127 6.821210 4.791937 3.126520 33 H 6.811618 3.416801 5.066218 4.309473 2.133410 34 H 4.120405 4.772780 5.744829 0.977179 3.236975 35 H 2.847217 2.277792 6.220409 3.354961 4.117785 36 H 2.453750 7.245133 10.610543 6.050298 6.880790 37 H 4.423553 8.705978 11.364832 6.574007 7.288887 38 H 6.769146 10.780653 12.684742 7.977844 8.784607 39 H 7.115253 9.734661 9.771627 5.798500 7.453945 40 H 4.919218 7.364984 7.985785 3.632940 5.623216 41 H 6.569929 4.507313 2.584688 2.260652 3.777624 42 H 8.867062 4.503062 2.590631 5.991024 6.107776 43 H 7.359307 2.554553 4.506071 5.763337 5.428326 44 H 4.184208 2.295578 6.143215 3.359158 2.073843 45 H 3.537480 3.824171 6.767019 2.722678 2.043849 46 H 4.194080 4.642667 5.468913 2.622216 5.180111 47 H 3.433991 4.388662 6.570155 3.939314 5.960975 48 H 4.592937 3.472677 4.882131 3.366124 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430868 0.000000 9 N 9.147781 11.234580 7.628359 0.000000 10 C 1.317518 1.358390 5.736868 9.918296 0.000000 11 C 2.200682 1.319373 5.664845 11.310497 2.087643 12 C 2.439518 3.602997 3.364786 10.018076 3.476899 13 C 3.301703 4.418565 2.967523 10.000764 4.296875 14 C 4.615062 5.900377 2.476532 10.045629 5.733448 15 C 5.743271 6.937715 3.180556 10.374618 6.788144 16 C 4.727984 6.441563 1.300600 8.885654 5.997652 17 C 6.066155 8.066639 2.302805 7.749472 7.378366 18 C 5.261682 7.380591 1.381654 6.857167 6.564622 19 C 8.223151 10.367849 6.488263 1.157375 9.079035 20 C 5.635085 7.868854 2.467386 5.383664 6.855785 21 C 6.538505 8.783876 3.729570 4.825821 7.713882 22 C 7.252810 9.497899 4.874481 3.505067 8.320312 23 C 7.172248 9.381756 5.086602 2.591389 8.148460 24 C 6.356392 8.528174 4.254214 3.505784 7.336772 25 C 5.535344 7.732991 2.876033 4.827176 6.649530 26 C 4.024828 4.376000 4.427239 11.338635 4.659359 27 C 4.397791 4.489361 5.188988 11.516495 4.785102 28 C 5.478913 5.063070 6.534932 12.831991 5.629664 29 C 6.168899 5.515435 7.205524 13.914999 6.300077 30 C 5.909817 5.419565 6.682269 13.777845 6.204801 31 C 4.904921 4.867879 5.356782 12.554339 5.432203 32 H 2.098250 2.150949 6.358906 9.621256 1.081043 33 H 3.229598 2.145821 6.159274 12.256668 3.146701 34 H 3.247301 5.034978 1.921899 8.151840 4.388987 35 H 5.092099 6.132456 3.316682 10.937183 6.148052 36 H 6.940822 8.961176 3.345228 7.701380 8.237524 37 H 6.908958 9.105148 4.065540 5.629590 8.107649 38 H 8.080361 10.303758 5.830700 3.487062 9.114993 39 H 6.612246 8.674857 4.894374 3.488425 7.473535 40 H 5.129908 7.225122 2.532084 5.640190 6.222814 41 H 4.192872 4.561582 4.940469 10.718494 4.593384 42 H 7.114376 6.239486 8.278166 14.917355 7.123277 43 H 6.703155 6.085421 7.437893 14.684250 6.970086 44 H 3.265673 3.955737 4.074321 10.945504 4.121022 45 H 2.526176 4.182536 2.756123 9.189972 3.750475 46 H 5.640564 6.967664 3.005560 9.657163 6.670422 47 H 6.641359 7.925726 3.474124 10.553509 7.747653 48 H 6.090955 6.952285 4.187129 11.338831 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897320 3.918863 2.562479 1.535149 0.000000 16 C 5.462284 2.976790 2.526438 1.506924 2.481681 17 C 7.238795 4.809007 4.825391 3.916775 4.665158 18 C 6.685564 4.390991 4.275303 3.672912 4.351010 19 C 10.357020 8.948265 8.923171 8.919983 9.277788 20 C 7.390457 5.362316 5.285303 4.937233 5.489316 21 C 8.367555 6.395652 6.522410 6.143093 6.775305 22 C 9.239805 7.469639 7.586615 7.340311 7.892780 23 C 9.240838 7.658408 7.620769 7.538753 7.942757 24 C 8.365801 6.821885 6.596711 6.599956 6.885930 25 C 7.398176 5.630779 5.345509 5.240336 5.575115 26 C 3.312819 2.515548 1.525465 2.537309 2.998128 27 C 3.737110 3.583750 2.536301 3.621046 3.662783 28 C 4.395149 4.718869 3.806042 4.763720 4.652218 29 C 4.696281 5.076327 4.348339 5.118548 5.092280 30 C 4.360252 4.386167 3.844252 4.417105 4.634698 31 C 3.670228 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222017 6.637349 7.638463 33 H 1.080377 2.860912 3.596836 4.875083 5.921841 34 H 4.398279 2.663176 1.930603 2.483079 3.078365 35 H 4.910997 2.738475 2.163866 1.091745 2.153379 36 H 8.161790 5.770138 5.884913 4.952567 5.661697 37 H 8.608388 6.547800 6.811003 6.305411 7.047645 38 H 10.071865 8.327681 8.545683 8.269211 8.869931 39 H 8.615482 7.278412 6.938673 7.076339 7.228997 40 H 6.857564 5.149484 4.634171 4.619150 4.804575 41 H 4.031741 3.830085 2.733258 3.865111 3.816635 42 H 5.526343 6.123265 5.431144 6.168454 6.055153 43 H 5.001503 5.062517 4.689727 5.088634 5.345510 44 H 2.721184 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176762 2.737404 4.183099 46 H 6.078116 4.222278 2.783732 2.169243 1.091266 47 H 6.848150 4.710950 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737691 6.605568 5.699797 0.000000 20 C 3.598302 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027203 2.500960 3.716560 1.399087 22 C 5.973097 4.402264 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933595 3.763178 2.452215 2.418907 25 C 4.160895 3.753894 2.487132 3.717497 1.398299 26 C 3.869696 6.254474 5.762254 10.289559 6.767928 27 C 4.877449 7.243600 6.562389 10.531964 7.378779 28 C 6.127000 8.530916 7.911047 11.867723 8.756120 29 C 6.576008 8.989270 8.554288 12.911492 9.549886 30 C 5.870042 8.218754 7.962997 12.723882 9.093441 31 C 4.531298 6.861278 6.611913 11.480064 7.764794 32 H 6.783688 7.981197 7.079275 8.876247 7.159740 33 H 5.740070 7.647932 7.230397 11.273106 8.084912 34 H 2.442186 4.191635 3.177037 7.095484 3.782113 35 H 2.120322 4.266943 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820333 2.742084 2.723901 4.581660 2.158265 38 H 6.858925 5.066285 4.644224 2.672822 3.401478 39 H 6.184364 5.870685 4.631902 2.673273 3.401473 40 H 3.784257 4.022100 2.686749 4.590302 2.148010 41 H 4.899970 7.146117 6.291421 9.776874 6.921488 42 H 7.639191 10.054555 9.629837 13.929523 10.619714 43 H 6.510718 8.774862 8.659406 13.612247 9.864808 44 H 3.388142 5.161096 5.010932 9.859700 6.123453 45 H 2.569074 3.955554 3.546955 8.106633 4.479232 46 H 2.769366 4.791864 4.198414 8.597287 5.102269 47 H 2.685192 4.464874 4.392063 9.447346 5.587811 48 H 3.436920 5.698835 5.407262 10.257748 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032399 9.071555 9.026779 7.926137 6.719329 27 C 8.703306 9.610415 9.367389 8.153339 7.070793 28 C 10.083414 10.991867 10.726392 9.491419 8.431891 29 C 10.839663 11.847071 11.707861 10.528288 9.388237 30 C 10.316886 11.423172 11.445988 10.361349 9.133654 31 C 8.963290 10.092320 10.174556 9.141133 7.882824 32 H 7.927621 8.366006 8.089299 7.331513 6.835896 33 H 9.088162 10.046029 10.105994 9.215092 8.166717 34 H 5.106393 5.996893 5.840255 4.727614 3.540183 35 H 6.797106 8.065536 8.393977 7.543052 6.170797 36 H 2.929203 4.246264 5.260320 5.271181 4.275157 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264933 9.057797 8.683156 7.416206 6.434556 42 H 11.916398 12.913079 12.745507 11.545517 10.426903 43 H 11.040925 12.199295 12.305708 11.267767 10.007587 44 H 7.077494 8.229757 8.540704 7.772476 6.543881 45 H 5.410113 6.503496 6.798519 6.086624 4.905065 46 H 6.455399 7.444990 7.325247 6.172116 4.940531 47 H 6.782293 7.941016 8.096691 7.135019 5.821077 48 H 7.837359 8.942379 8.944905 7.837914 6.554800 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628205 5.615846 6.433782 7.194036 7.204643 33 H 3.163557 3.684444 4.089091 4.080273 3.605659 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762430 4.037164 4.988919 5.045926 4.093916 36 H 7.308981 8.319230 9.601306 10.029613 9.215254 37 H 8.331939 9.143294 10.509132 11.151439 10.504515 38 H 10.046872 10.631466 12.014656 12.839819 12.369439 39 H 8.150213 8.193498 9.479103 10.608572 10.582991 40 H 5.905634 6.140485 7.479560 8.485624 8.323483 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739237 3.987081 4.919324 4.974342 4.039217 45 H 3.460954 4.488627 5.708051 6.128960 5.423099 46 H 3.319660 3.649162 4.728189 5.434031 5.217849 47 H 4.008036 4.724408 5.634202 5.957536 5.405631 48 H 2.672067 3.194746 3.927621 4.237063 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469366 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019569 4.977570 0.000000 35 H 2.827616 7.126665 4.781733 3.484903 0.000000 36 H 7.860467 8.791755 8.575358 5.232216 5.211303 37 H 9.129055 8.388703 9.262151 5.634212 6.806496 38 H 11.023183 9.118603 10.880929 7.019112 8.931713 39 H 9.438531 7.378239 9.491199 5.013396 8.081851 40 H 7.131180 6.475579 7.588411 2.757682 5.632774 41 H 3.363394 5.280729 4.246621 3.182433 4.521080 42 H 3.383813 7.972777 4.844633 6.933304 6.052141 43 H 2.132467 7.990602 4.104386 6.554245 4.562396 44 H 2.799275 5.158582 2.679487 3.644382 2.562175 45 H 4.098629 4.601345 3.784796 2.558912 3.028499 46 H 4.242482 7.413632 6.256967 2.654883 3.060090 47 H 4.429263 8.595241 6.840406 3.883498 2.514431 48 H 3.070036 7.888285 5.749635 3.755756 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316954 0.000000 38 H 4.708645 2.456096 0.000000 39 H 6.282621 4.951592 4.297981 0.000000 40 H 4.744282 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816199 10.101203 7.353727 5.458287 42 H 11.090892 12.233703 13.911009 11.584816 9.504046 43 H 9.722468 11.144715 13.113677 11.542265 9.239822 44 H 6.056759 7.088037 9.033713 8.287283 6.107907 45 H 4.864025 5.513177 7.319417 6.656531 4.598591 46 H 5.799463 6.885693 8.469027 6.399320 4.061670 47 H 5.351881 6.962888 8.869226 7.554657 5.163782 48 H 6.692013 8.110934 9.929664 8.105563 5.719748 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477806 5.973420 4.512973 0.000000 45 H 4.571469 7.186705 6.069027 1.770218 0.000000 46 H 3.490847 6.387829 6.051264 4.763355 4.411026 47 H 4.893589 6.870736 5.983912 4.909989 4.828804 48 H 3.557783 5.132197 4.545769 4.418210 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724506 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598724027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000000 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3627 724. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000041 0.000000626 0.000000163 2 9 0.000000322 0.000001057 0.000000633 3 9 -0.000000374 0.000000459 -0.000000001 4 8 -0.000000170 0.000000029 -0.000000068 5 7 0.000000631 -0.000000237 0.000000440 6 7 0.000000601 -0.000000520 0.000000172 7 7 0.000001016 -0.000000566 0.000000411 8 7 -0.000000160 -0.000000015 -0.000000096 9 7 -0.000000390 -0.000002086 -0.000000987 10 6 0.000000858 -0.000000622 0.000000409 11 6 0.000000892 -0.000000036 0.000000542 12 6 0.000000467 0.000000248 0.000000393 13 6 0.000000117 0.000000282 0.000000153 14 6 -0.000000146 0.000000621 0.000000130 15 6 -0.000000539 0.000000772 -0.000000095 16 6 -0.000000299 0.000000481 0.000000025 17 6 -0.000000108 0.000000205 0.000000083 18 6 -0.000000171 -0.000000071 -0.000000228 19 6 -0.000000729 -0.000001522 -0.000001181 20 6 -0.000000236 -0.000000521 -0.000000315 21 6 -0.000000103 -0.000000691 -0.000000267 22 6 -0.000000023 -0.000001140 -0.000000573 23 6 -0.000000277 -0.000001347 -0.000000644 24 6 -0.000000506 -0.000001141 -0.000000559 25 6 -0.000000375 -0.000000767 -0.000000546 26 6 0.000000038 0.000000530 0.000000194 27 6 -0.000000188 0.000000398 0.000000094 28 6 -0.000000034 0.000000562 0.000000029 29 6 -0.000000013 0.000000948 0.000000380 30 6 0.000000146 0.000001105 0.000000532 31 6 0.000000210 0.000000891 0.000000436 32 1 0.000000917 -0.000001061 0.000000234 33 1 0.000000877 0.000000195 0.000000643 34 1 -0.000000142 -0.000000113 -0.000000148 35 1 -0.000000006 0.000000883 0.000000314 36 1 -0.000000054 0.000000183 0.000000032 37 1 0.000000009 -0.000000495 -0.000000186 38 1 -0.000000098 -0.000001201 -0.000000537 39 1 -0.000000649 -0.000001283 -0.000000897 40 1 -0.000000521 -0.000000588 -0.000000581 41 1 -0.000000249 0.000000116 -0.000000114 42 1 -0.000000002 0.000001094 0.000000387 43 1 0.000000292 0.000001379 0.000000697 44 1 0.000000607 0.000000438 0.000000588 45 1 0.000000499 0.000000002 0.000000311 46 1 -0.000000710 0.000000541 -0.000000280 47 1 -0.000000698 0.000000993 -0.000000102 48 1 -0.000000572 0.000000985 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000594 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 0.000000038 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= 2.27D-12 DEPred=-4.97D-12 R=-4.57D-01 Trust test=-4.57D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00300 0.00399 0.00431 0.00700 Eigenvalues --- 0.00905 0.01008 0.01466 0.01564 0.01644 Eigenvalues --- 0.01822 0.01909 0.02045 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02239 0.02240 0.02262 0.02265 0.02273 Eigenvalues --- 0.02290 0.02301 0.02302 0.02343 0.02498 Eigenvalues --- 0.02518 0.02557 0.03002 0.03266 0.04392 Eigenvalues --- 0.04770 0.04915 0.05183 0.05463 0.05533 Eigenvalues --- 0.05621 0.05997 0.06727 0.06881 0.07129 Eigenvalues --- 0.07558 0.08443 0.08543 0.09536 0.12857 Eigenvalues --- 0.15196 0.15820 0.15843 0.15994 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16019 Eigenvalues --- 0.16033 0.16110 0.16314 0.17273 0.17488 Eigenvalues --- 0.18853 0.19514 0.21169 0.22032 0.22286 Eigenvalues --- 0.22997 0.23281 0.23411 0.23457 0.23768 Eigenvalues --- 0.24153 0.24612 0.24845 0.24978 0.25004 Eigenvalues --- 0.25271 0.25701 0.25821 0.26341 0.26797 Eigenvalues --- 0.27614 0.29409 0.29757 0.30336 0.30869 Eigenvalues --- 0.32395 0.33186 0.34080 0.34556 0.34671 Eigenvalues --- 0.34716 0.34846 0.34963 0.35098 0.35511 Eigenvalues --- 0.35534 0.35573 0.35599 0.35621 0.35747 Eigenvalues --- 0.35808 0.35957 0.36040 0.36317 0.36376 Eigenvalues --- 0.38999 0.40629 0.40866 0.42627 0.42785 Eigenvalues --- 0.43327 0.43775 0.46110 0.46369 0.46864 Eigenvalues --- 0.47114 0.47275 0.47571 0.47757 0.47947 Eigenvalues --- 0.48458 0.48738 0.50230 0.52166 0.52374 Eigenvalues --- 0.52868 0.53249 0.54080 0.56421 0.60119 Eigenvalues --- 0.66106 0.67099 1.31029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.18702420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36943943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92454 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26884 0.00000 0.00000 0.00000 0.00000 1.26884 D6 -0.83883 -0.00000 0.00000 0.00000 0.00000 -0.83882 D7 -2.93753 -0.00000 0.00000 0.00000 0.00000 -2.93752 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11798 D10 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 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0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.833906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926467 6.673227 2 9 0 -1.990528 10.818654 2.821733 3 9 0 2.366520 9.377864 -0.055818 4 8 0 1.084621 8.418817 4.468707 5 7 0 1.125992 11.196790 5.089694 6 7 0 2.141786 10.917961 5.937988 7 7 0 2.704274 12.620383 4.567942 8 7 0 -0.492098 7.381573 6.489916 9 7 0 3.768872 4.254714 11.990710 10 6 0 3.060058 11.794882 5.586366 11 6 0 1.482622 12.211044 4.283769 12 6 0 -0.101980 10.427939 5.115408 13 6 0 -0.055175 9.191401 4.179112 14 6 0 -1.350965 8.338836 4.373503 15 6 0 -1.368135 7.117325 3.443827 16 6 0 -1.477973 7.879394 5.803049 17 6 0 -2.193699 7.229018 8.033999 18 6 0 -0.874362 7.013056 7.765469 19 6 0 2.985228 4.722693 11.279081 20 6 0 0.121163 6.430271 8.682387 21 6 0 -0.114430 6.371750 10.060253 22 6 0 0.818166 5.810403 10.914301 23 6 0 2.013887 5.302206 10.397573 24 6 0 2.264513 5.362394 9.024152 25 6 0 1.322691 5.922918 8.178241 26 6 0 0.069151 9.649635 2.729419 27 6 0 1.178343 9.295806 1.965437 28 6 0 1.282423 9.735498 0.657642 29 6 0 0.319165 10.525738 0.057526 30 6 0 -0.792656 10.886006 0.808250 31 6 0 -0.894034 10.445739 2.114479 32 1 0 4.017838 11.846107 6.085054 33 1 0 0.829239 12.615786 3.524502 34 1 0 0.914569 7.975142 5.322589 35 1 0 -2.207739 8.973984 4.140195 36 1 0 -2.743946 7.003319 8.934635 37 1 0 -1.027549 6.782577 10.475275 38 1 0 0.628808 5.771122 11.980549 39 1 0 3.191892 4.968296 8.625149 40 1 0 1.511590 5.964292 7.112824 41 1 0 1.953750 8.678783 2.398060 42 1 0 0.439335 10.848494 -0.969367 43 1 0 -1.581470 11.502734 0.394709 44 1 0 -0.929575 11.081294 4.840416 45 1 0 -0.240779 10.104626 6.146308 46 1 0 -0.485572 6.499243 3.616794 47 1 0 -2.258729 6.512925 3.627402 48 1 0 -1.376586 7.427109 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714882 5.416646 0.000000 4 O 4.648246 4.234180 4.799413 0.000000 5 N 5.481270 3.872896 5.596758 2.846835 0.000000 6 N 5.974993 5.176574 6.192585 3.085791 1.352474 7 N 7.664979 5.323217 5.657488 4.504030 2.188566 8 N 2.551392 5.245415 7.416435 2.765357 4.374325 9 N 9.342162 12.661995 13.165565 9.006968 10.139095 10 C 7.252762 5.839918 6.177153 4.068087 2.084470 11 C 6.630472 4.017346 5.257395 3.817538 1.343656 12 C 4.117638 2.996700 5.825610 2.421325 1.449036 13 C 4.045102 2.869847 4.882008 1.407084 2.499179 14 C 2.847037 2.994416 5.875216 2.438757 3.849174 15 C 3.697972 3.804499 5.595105 2.959776 5.056835 16 C 1.734685 4.217844 7.166022 2.939104 4.277221 17 C 1.718450 6.332021 9.531961 4.987415 5.952520 18 C 2.540095 6.337896 8.790231 4.084411 5.353953 19 C 8.187592 11.551867 12.269204 7.978398 9.147634 20 C 3.984893 7.620001 9.491373 4.757905 6.052836 21 C 4.699831 8.700049 10.840974 6.074009 7.037479 22 C 6.072427 9.922752 11.639059 6.958484 7.939394 23 C 6.758343 10.191167 11.225361 6.762267 7.981733 24 C 6.291578 9.292263 9.928759 5.611234 7.128560 25 C 4.977364 7.977332 8.990326 4.477368 6.114862 26 C 5.273262 2.370106 3.620679 2.360342 3.013552 27 C 6.427482 3.618570 2.346055 2.654102 3.657521 28 C 7.590126 4.070470 1.346177 4.036954 4.669361 29 C 7.835444 3.614045 2.349921 4.948086 5.140427 30 C 6.923295 2.343832 3.605760 4.796888 4.701973 31 C 5.609930 1.357046 4.059773 3.683189 3.673756 32 H 8.040493 6.914143 6.821245 4.791936 3.126520 33 H 6.811630 3.416819 5.066169 4.309443 2.133411 34 H 4.120402 4.772780 5.744829 0.977179 3.236967 35 H 2.847218 2.277791 6.220410 3.354961 4.117787 36 H 2.453751 7.245136 10.610541 6.050295 6.880784 37 H 4.423554 8.705972 11.364821 6.573994 7.288861 38 H 6.769147 10.780650 12.684730 7.977833 8.784586 39 H 7.115252 9.734670 9.771628 5.798508 7.453960 40 H 4.919215 7.364993 7.985788 3.632954 5.623235 41 H 6.569928 4.507313 2.584688 2.260652 3.777622 42 H 8.867063 4.503062 2.590630 5.991024 6.107784 43 H 7.359309 2.554553 4.506071 5.763337 5.428337 44 H 4.184217 2.295579 6.143210 3.359157 2.073845 45 H 3.537474 3.824167 6.767020 2.722679 2.043848 46 H 4.194082 4.642664 5.468909 2.622218 5.180108 47 H 3.433995 4.388660 6.570154 3.939315 5.960974 48 H 4.592940 3.472673 4.882130 3.366127 5.265088 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430857 0.000000 9 N 9.147771 11.234557 7.628358 0.000000 10 C 1.317518 1.358390 5.736856 9.918275 0.000000 11 C 2.200681 1.319373 5.664839 11.310485 2.087643 12 C 2.439517 3.602998 3.364790 10.018083 3.476898 13 C 3.301710 4.418559 2.967524 10.000764 4.296878 14 C 4.615063 5.900374 2.476531 10.045627 5.733447 15 C 5.743276 6.937709 3.180554 10.374613 6.788145 16 C 4.727975 6.441557 1.300600 8.885653 5.997644 17 C 6.066135 8.066630 2.302805 7.749470 7.378346 18 C 5.261665 7.380579 1.381654 6.857167 6.564604 19 C 8.223140 10.367827 6.488262 1.157375 9.079013 20 C 5.635069 7.868838 2.467386 5.383663 6.855764 21 C 6.538472 8.783848 3.729569 4.825820 7.713845 22 C 7.252780 9.497869 4.874480 3.505066 8.320275 23 C 7.172236 9.381735 5.086602 2.591389 8.148438 24 C 6.356398 8.528165 4.254215 3.505783 7.336768 25 C 5.535350 7.732986 2.876035 4.827175 6.649528 26 C 4.024845 4.376001 4.427238 11.338634 4.659373 27 C 4.397814 4.489355 5.188985 11.516490 4.785119 28 C 5.478939 5.063069 6.534930 12.831986 5.629687 29 C 6.168923 5.515445 7.205523 13.914995 6.300103 30 C 5.909837 5.419581 6.682268 13.777844 6.204825 31 C 4.904937 4.867892 5.356782 12.554339 5.432222 32 H 2.098250 2.150949 6.358891 9.621226 1.081043 33 H 3.229598 2.145821 6.159270 12.256658 3.146701 34 H 3.247301 5.034958 1.921897 8.151838 4.388977 35 H 5.092099 6.132460 3.316682 10.937182 6.148054 36 H 6.940799 8.961168 3.345228 7.701378 8.237503 37 H 6.908912 9.105112 4.065537 5.629590 8.107599 38 H 8.080322 10.303722 5.830698 3.487061 9.114946 39 H 6.612267 8.674857 4.894375 3.488424 7.473544 40 H 5.129934 7.225128 2.532088 5.640190 6.222830 41 H 4.192894 4.561566 4.940466 10.718488 4.593396 42 H 7.114401 6.239497 8.278164 14.917350 7.123305 43 H 6.703174 6.085443 7.437893 14.684250 6.970111 44 H 3.265669 3.955742 4.074331 10.945515 4.121022 45 H 2.526168 4.182536 2.756130 9.189984 3.750470 46 H 5.640569 6.967651 3.005558 9.657156 6.670420 47 H 6.641361 7.925721 3.474121 10.553502 7.747652 48 H 6.090964 6.952281 4.187127 11.338826 6.994995 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390283 1.551731 0.000000 14 C 4.799090 2.544551 1.563242 0.000000 15 C 5.897312 3.918864 2.562479 1.535149 0.000000 16 C 5.462283 2.976792 2.526438 1.506924 2.481681 17 C 7.238795 4.809009 4.825390 3.916775 4.665159 18 C 6.685559 4.390994 4.275303 3.672911 4.351008 19 C 10.357008 8.948272 8.923171 8.919982 9.277782 20 C 7.390450 5.362321 5.285303 4.937232 5.489313 21 C 8.367538 6.395648 6.522405 6.143091 6.775304 22 C 9.239787 7.469637 7.586610 7.340309 7.892778 23 C 9.240827 7.658414 7.620769 7.538751 7.942753 24 C 8.365799 6.821900 6.596716 6.599956 6.885924 25 C 7.398177 5.630795 5.345515 5.240337 5.575108 26 C 3.312811 2.515548 1.525465 2.537308 2.998127 27 C 3.737092 3.583750 2.536301 3.621046 3.662781 28 C 4.395134 4.718869 3.806043 4.763720 4.652217 29 C 4.696277 5.076326 4.348339 5.118548 5.092278 30 C 4.360257 4.386167 3.844252 4.417105 4.634695 31 C 3.670233 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463665 5.222022 6.637348 7.638466 33 H 1.080376 2.860913 3.596820 4.875079 5.921827 34 H 4.398261 2.663177 1.930604 2.483079 3.078366 35 H 4.911002 2.738475 2.163866 1.091745 2.153379 36 H 8.161791 5.770139 5.884913 4.952568 5.661698 37 H 8.608366 6.547788 6.810992 6.305407 7.047646 38 H 10.071843 8.327675 8.545675 8.269208 8.869930 39 H 8.615485 7.278433 6.938682 7.076340 7.228988 40 H 6.857573 5.149508 4.634184 4.619152 4.804565 41 H 4.031715 3.830085 2.733258 3.865110 3.816634 42 H 5.526339 6.123264 5.431144 6.168453 6.055151 43 H 5.001515 5.062517 4.689728 5.088633 5.345507 44 H 2.721192 1.089682 2.184856 2.813655 4.225618 45 H 3.297902 1.089290 2.176762 2.737401 4.183098 46 H 6.078101 4.222279 2.783731 2.169243 1.091266 47 H 6.848145 4.710951 3.512017 2.171325 1.091859 48 H 5.883793 4.244582 2.834237 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737690 6.605566 5.699796 0.000000 20 C 3.598303 2.533178 1.473583 4.226288 0.000000 21 C 4.717629 3.027205 2.500960 3.716560 1.399087 22 C 5.973096 4.402265 3.771760 2.452007 2.418985 23 C 6.320177 5.196428 4.265790 1.434014 2.792275 24 C 5.542291 4.933593 3.763178 2.452214 2.418907 25 C 4.160896 3.753892 2.487132 3.717496 1.398299 26 C 3.869696 6.254474 5.762253 10.289557 6.767927 27 C 4.877448 7.243599 6.562387 10.531959 7.378776 28 C 6.127000 8.530916 7.911044 11.867718 8.756117 29 C 6.576007 8.989270 8.554287 12.911488 9.549884 30 C 5.870042 8.218755 7.962996 12.723881 9.093441 31 C 4.531298 6.861279 6.611913 11.480064 7.764794 32 H 6.783677 7.981171 7.079251 8.876217 7.159713 33 H 5.740071 7.647941 7.230398 11.273097 8.084909 34 H 2.442185 4.191632 3.177034 7.095481 3.782110 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489560 1.079285 2.205083 6.597054 2.932724 37 H 4.820330 2.742087 2.723901 4.581660 2.158265 38 H 6.858924 5.066287 4.644224 2.672822 3.401478 39 H 6.184366 5.870682 4.631902 2.673273 3.401473 40 H 3.784259 4.022097 2.686749 4.590302 2.148010 41 H 4.899968 7.146115 6.291418 9.776867 6.921484 42 H 7.639191 10.054555 9.629836 13.929518 10.619712 43 H 6.510718 8.774864 8.659407 13.612247 9.864809 44 H 3.388151 5.161106 5.010943 9.859711 6.123464 45 H 2.569073 3.955553 3.546959 8.106645 4.479240 46 H 2.769366 4.791865 4.198412 8.597280 5.102266 47 H 2.685192 4.464876 4.392061 9.447339 5.587807 48 H 3.436920 5.698836 5.407260 10.257742 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784463 2.405924 1.384478 0.000000 26 C 8.032394 9.071550 9.026778 7.926141 6.719333 27 C 8.703298 9.610408 9.367385 8.153340 7.070795 28 C 10.083407 10.991859 10.726387 9.491419 8.431892 29 C 10.839657 11.847065 11.707858 10.528289 9.388238 30 C 10.316882 11.423168 11.445987 10.361352 9.133658 31 C 8.963286 10.092316 10.174556 9.141138 7.882829 32 H 7.927573 8.365958 8.089269 7.331505 6.835891 33 H 9.088154 10.046020 10.105987 9.215089 8.166717 34 H 5.106384 5.996885 5.840253 4.727618 3.540188 35 H 6.797105 8.065535 8.393977 7.543053 6.170798 36 H 2.929206 4.246265 5.260318 5.271178 4.275154 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140642 1.082823 41 H 8.264923 9.057787 8.683150 7.416205 6.434556 42 H 11.916392 12.913072 12.745503 11.545518 10.426905 43 H 11.040921 12.199292 12.305708 11.267771 10.007591 44 H 7.077497 8.229761 8.540716 7.772494 6.543900 45 H 5.410110 6.503498 6.798530 6.086644 4.905087 46 H 6.455398 7.444988 7.325241 6.172108 4.940523 47 H 6.782294 7.941015 8.096685 7.135009 5.821067 48 H 7.837358 8.942377 8.944901 7.837908 6.554795 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628223 5.615871 6.433814 7.194070 7.204672 33 H 3.163533 3.684403 4.089049 4.080244 3.605649 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037164 4.988919 5.045926 4.093916 36 H 7.308981 8.319229 9.601306 10.029614 9.215255 37 H 8.331930 9.143283 10.509122 11.151430 10.504507 38 H 10.046864 10.631456 12.014646 12.839810 12.369432 39 H 8.150219 8.193503 9.479106 10.608576 10.582997 40 H 5.905644 6.140492 7.479565 8.485629 8.323490 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739235 3.987078 4.919320 4.974337 4.039214 45 H 3.460954 4.488628 5.708052 6.128959 5.423097 46 H 3.319657 3.649159 4.728185 5.434027 5.217846 47 H 4.008035 4.724407 5.634200 5.957534 5.405629 48 H 2.672065 3.194745 3.927619 4.237060 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469388 0.000000 33 H 3.109170 4.161250 0.000000 34 H 4.434734 5.019562 4.977548 0.000000 35 H 2.827616 7.126666 4.781740 3.484902 0.000000 36 H 7.860468 8.791725 8.575371 5.232213 5.211304 37 H 9.129047 8.388641 9.262140 5.634200 6.806493 38 H 11.023177 9.118543 10.880916 7.019102 8.931711 39 H 9.438538 7.378248 9.491198 5.013404 8.081853 40 H 7.131189 6.475595 7.588415 2.757697 5.632777 41 H 3.363394 5.280750 4.246574 3.182432 4.521080 42 H 3.383813 7.972814 4.844605 6.933304 6.052141 43 H 2.132467 7.990631 4.104389 6.554245 4.562397 44 H 2.799273 5.158580 2.679500 3.644385 2.562181 45 H 4.098627 4.601339 3.784803 2.558915 3.028494 46 H 4.242479 7.413633 6.256944 2.654884 3.060090 47 H 4.429261 8.595241 6.840398 3.883498 2.514431 48 H 3.070033 7.888295 5.749618 3.755758 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316963 0.000000 38 H 4.708649 2.456097 0.000000 39 H 6.282617 4.951592 4.297981 0.000000 40 H 4.744277 4.292190 4.950895 2.470333 0.000000 41 H 8.222064 8.816186 10.101191 7.353730 5.458294 42 H 11.090893 12.233693 13.911000 11.584819 9.504050 43 H 9.722470 11.144709 13.113672 11.542271 9.239829 44 H 6.056769 7.088032 9.033714 8.287306 6.107933 45 H 4.864023 5.513164 7.319413 6.656559 4.598622 46 H 5.799464 6.885694 8.469026 6.399309 4.061657 47 H 5.351882 6.962893 8.869228 7.554643 5.163766 48 H 6.692014 8.110934 9.929663 8.105555 5.719739 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477803 5.973415 4.512970 0.000000 45 H 4.571471 7.186704 6.069024 1.770218 0.000000 46 H 3.490845 6.387825 6.051260 4.763359 4.411027 47 H 4.893587 6.870734 5.983910 4.909995 4.828802 48 H 3.557783 5.132195 4.545766 4.418212 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600913740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000005 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000661 0.000000248 2 9 0.000000407 0.000001052 0.000000594 3 9 -0.000000222 0.000000402 -0.000000104 4 8 -0.000000069 -0.000000085 -0.000000095 5 7 0.000000668 0.000000112 0.000000228 6 7 0.000000802 -0.000000614 0.000000388 7 7 0.000000780 -0.000000264 0.000000572 8 7 -0.000000283 0.000000099 -0.000000099 9 7 -0.000000560 -0.000001970 -0.000001139 10 6 0.000000884 -0.000000985 0.000000186 11 6 0.000000877 -0.000000159 0.000000551 12 6 0.000000415 -0.000000031 0.000000348 13 6 -0.000000024 0.000000442 0.000000118 14 6 -0.000000173 0.000000601 0.000000140 15 6 -0.000000525 0.000000845 -0.000000046 16 6 0.000000084 0.000000348 0.000000083 17 6 -0.000000123 0.000000203 -0.000000050 18 6 -0.000000102 -0.000000097 -0.000000165 19 6 -0.000000213 -0.000001844 -0.000000713 20 6 -0.000000246 -0.000000498 -0.000000316 21 6 -0.000000160 -0.000000705 -0.000000421 22 6 -0.000000268 -0.000001068 -0.000000510 23 6 -0.000000416 -0.000001264 -0.000000742 24 6 -0.000000455 -0.000001078 -0.000000836 25 6 -0.000000435 -0.000000674 -0.000000555 26 6 0.000000001 0.000000551 0.000000274 27 6 -0.000000034 0.000000374 -0.000000039 28 6 -0.000000285 0.000000619 0.000000280 29 6 0.000000025 0.000000945 0.000000306 30 6 0.000000232 0.000001101 0.000000470 31 6 0.000000086 0.000000951 0.000000546 32 1 0.000000939 -0.000001063 0.000000211 33 1 0.000000875 0.000000225 0.000000727 34 1 -0.000000167 -0.000000161 -0.000000147 35 1 -0.000000027 0.000000904 0.000000315 36 1 -0.000000061 0.000000194 0.000000020 37 1 0.000000025 -0.000000572 -0.000000170 38 1 -0.000000107 -0.000001249 -0.000000488 39 1 -0.000000592 -0.000001264 -0.000000883 40 1 -0.000000496 -0.000000562 -0.000000542 41 1 -0.000000257 0.000000105 -0.000000147 42 1 -0.000000022 0.000001094 0.000000411 43 1 0.000000292 0.000001386 0.000000708 44 1 0.000000594 0.000000454 0.000000517 45 1 0.000000465 0.000000062 0.000000381 46 1 -0.000000703 0.000000521 -0.000000278 47 1 -0.000000712 0.000000978 -0.000000103 48 1 -0.000000579 0.000000974 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000597 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 0.000000073 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= 1.82D-11 DEPred=-7.83D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00267 0.00313 0.00434 0.00760 Eigenvalues --- 0.00903 0.01020 0.01487 0.01540 0.01650 Eigenvalues --- 0.01822 0.01910 0.02047 0.02123 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02294 0.02301 0.02301 0.02348 0.02486 Eigenvalues --- 0.02520 0.02561 0.03005 0.03271 0.04388 Eigenvalues --- 0.04779 0.04971 0.05203 0.05460 0.05540 Eigenvalues --- 0.05620 0.05995 0.06731 0.06963 0.07237 Eigenvalues --- 0.07463 0.08473 0.08543 0.09537 0.12811 Eigenvalues --- 0.15376 0.15811 0.15848 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16019 Eigenvalues --- 0.16028 0.16101 0.16345 0.17312 0.17642 Eigenvalues --- 0.18854 0.19534 0.21157 0.22033 0.22306 Eigenvalues --- 0.22908 0.23105 0.23367 0.23467 0.23730 Eigenvalues --- 0.24163 0.24590 0.24825 0.24978 0.25003 Eigenvalues --- 0.25268 0.25707 0.25829 0.26331 0.26797 Eigenvalues --- 0.27681 0.29448 0.29836 0.30337 0.30895 Eigenvalues --- 0.32440 0.33179 0.34136 0.34562 0.34683 Eigenvalues --- 0.34716 0.34849 0.34967 0.35103 0.35510 Eigenvalues --- 0.35536 0.35571 0.35598 0.35621 0.35745 Eigenvalues --- 0.35812 0.35954 0.36042 0.36323 0.36397 Eigenvalues --- 0.39053 0.40609 0.40840 0.42627 0.42779 Eigenvalues --- 0.43320 0.43774 0.46106 0.46264 0.46853 Eigenvalues --- 0.47118 0.47276 0.47569 0.47739 0.47939 Eigenvalues --- 0.48456 0.48714 0.50226 0.52197 0.52371 Eigenvalues --- 0.52939 0.53239 0.54082 0.56450 0.60114 Eigenvalues --- 0.66337 0.67183 1.31039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.42271183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44420341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.330177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926419 6.673210 2 9 0 -1.990505 10.818683 2.821757 3 9 0 2.366499 9.377842 -0.055836 4 8 0 1.084616 8.418781 4.468689 5 7 0 1.126023 11.196768 5.089684 6 7 0 2.141856 10.917904 5.937920 7 7 0 2.704274 12.620395 4.567930 8 7 0 -0.492100 7.381580 6.489922 9 7 0 3.768875 4.254774 11.990746 10 6 0 3.060109 11.794847 5.586298 11 6 0 1.482612 12.211063 4.283792 12 6 0 -0.101949 10.427920 5.115416 13 6 0 -0.055169 9.191387 4.179110 14 6 0 -1.350970 8.338843 4.373506 15 6 0 -1.368170 7.117340 3.443819 16 6 0 -1.477976 7.879387 5.803048 17 6 0 -2.193716 7.228971 8.033983 18 6 0 -0.874371 7.013041 7.765467 19 6 0 2.985230 4.722740 11.279110 20 6 0 0.121157 6.430270 8.682392 21 6 0 -0.114473 6.371690 10.060249 22 6 0 0.818125 5.810358 10.914305 23 6 0 2.013886 5.302237 10.397594 24 6 0 2.264548 5.362485 9.024182 25 6 0 1.322724 5.922992 8.178263 26 6 0 0.069154 9.649631 2.729421 27 6 0 1.178335 9.295790 1.965428 28 6 0 1.282412 9.735489 0.657634 29 6 0 0.319162 10.525748 0.057531 30 6 0 -0.792648 10.886029 0.808266 31 6 0 -0.894022 10.445754 2.114492 32 1 0 4.017910 11.846051 6.084946 33 1 0 0.829192 12.615840 3.524574 34 1 0 0.914570 7.975118 5.322578 35 1 0 -2.207736 8.974006 4.140212 36 1 0 -2.743970 7.003255 8.934610 37 1 0 -1.027624 6.782457 10.475261 38 1 0 0.628738 5.771030 11.980546 39 1 0 3.191958 4.968445 8.625191 40 1 0 1.511652 5.964410 7.112854 41 1 0 1.953735 8.678752 2.398041 42 1 0 0.439330 10.848508 -0.969361 43 1 0 -1.581455 11.502771 0.394734 44 1 0 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6.332032 9.531966 4.987427 5.952560 18 C 2.540095 6.337897 8.790239 4.084419 5.353967 19 C 8.187594 11.551852 12.269222 7.978401 9.147606 20 C 3.984893 7.619995 9.491384 4.757911 6.052835 21 C 4.699828 8.700058 10.841003 6.074038 7.037523 22 C 6.072425 9.922755 11.639089 6.958509 7.939422 23 C 6.758344 10.191155 11.225377 6.762271 7.981711 24 C 6.291582 9.292236 9.928757 5.611212 7.128491 25 C 4.977368 7.977307 8.990319 4.477342 6.114796 26 C 5.273274 2.370106 3.620679 2.360342 3.013544 27 C 6.427488 3.618570 2.346055 2.654100 3.657517 28 C 7.590130 4.070470 1.346178 4.036952 4.669353 29 C 7.835450 3.614045 2.349921 4.948085 5.140414 30 C 6.923305 2.343831 3.605760 4.796888 4.701957 31 C 5.609944 1.357046 4.059773 3.683189 3.673741 32 H 8.040572 6.914112 6.821174 4.791939 3.126520 33 H 6.811641 3.416785 5.066289 4.309513 2.133411 34 H 4.120416 4.772780 5.744830 0.977179 3.236971 35 H 2.847219 2.277794 6.220412 3.354960 4.117780 36 H 2.453749 7.245149 10.610546 6.050309 6.880833 37 H 4.423549 8.705997 11.364862 6.574041 7.288949 38 H 6.769143 10.780661 12.684770 7.977869 8.784640 39 H 7.115257 9.734632 9.771612 5.798466 7.453852 40 H 4.919224 7.364957 7.985762 3.632892 5.623122 41 H 6.569933 4.507313 2.584688 2.260650 3.777626 42 H 8.867068 4.503062 2.590631 5.991023 6.107771 43 H 7.359320 2.554552 4.506072 5.763336 5.428317 44 H 4.184246 2.295578 6.143218 3.359159 2.073841 45 H 3.537529 3.824173 6.767019 2.722679 2.043852 46 H 4.194055 4.642661 5.468905 2.622215 5.180114 47 H 3.433946 4.388661 6.570155 3.939313 5.960976 48 H 4.592912 3.472670 4.882133 3.366129 5.265088 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430867 0.000000 9 N 9.147742 11.234553 7.628360 0.000000 10 C 1.317518 1.358390 5.736867 9.918265 0.000000 11 C 2.200682 1.319373 5.664839 11.310467 2.087643 12 C 2.439520 3.602996 3.364769 10.018042 3.476899 13 C 3.301694 4.418574 2.967518 10.000755 4.296874 14 C 4.615060 5.900381 2.476535 10.045634 5.733449 15 C 5.743266 6.937726 3.180576 10.374655 6.788147 16 C 4.727997 6.441575 1.300599 8.885655 5.997668 17 C 6.066209 8.066677 2.302805 7.749471 7.378418 18 C 5.261703 7.380608 1.381654 6.857167 6.564646 19 C 8.223117 10.367827 6.488264 1.157375 9.079009 20 C 5.635087 7.868859 2.467387 5.383664 6.855794 21 C 6.538554 8.783919 3.729574 4.825820 7.713938 22 C 7.252841 9.497929 4.874484 3.505066 8.320352 23 C 7.172224 9.381741 5.086604 2.591389 8.148444 24 C 6.356316 8.528119 4.254213 3.505784 7.336705 25 C 5.535274 7.732942 2.876032 4.827176 6.649471 26 C 4.024807 4.376004 4.427237 11.338631 4.659346 27 C 4.397763 4.489377 5.188988 11.516498 4.785087 28 C 5.478883 5.063081 6.534934 12.831997 5.629643 29 C 6.168871 5.515434 7.205525 13.915001 6.300053 30 C 5.909795 5.419554 6.682268 13.777840 6.204778 31 C 4.904904 4.867870 5.356780 12.554331 5.432186 32 H 2.098250 2.150949 6.358907 9.621225 1.081043 33 H 3.229599 2.145821 6.159267 12.256639 3.146700 34 H 3.247286 5.034991 1.921899 8.151839 4.388988 35 H 5.092095 6.132449 3.316680 10.937180 6.148047 36 H 6.940888 8.961224 3.345228 7.701380 8.237589 37 H 6.909052 9.105227 4.065546 5.629589 8.107747 38 H 8.080419 10.303811 5.830703 3.487061 9.115061 39 H 6.612125 8.674764 4.894372 3.488426 7.473420 40 H 5.129789 7.225035 2.532082 5.640189 6.222707 41 H 4.192843 4.561609 4.940471 10.718502 4.593375 42 H 7.114347 6.239483 8.278167 14.917358 7.123251 43 H 6.703135 6.085403 7.437891 14.684242 6.970062 44 H 3.265678 3.955728 4.074301 10.945464 4.121021 45 H 2.526190 4.182536 2.756101 9.189930 3.750483 46 H 5.640557 6.967682 3.005587 9.657213 6.670427 47 H 6.641357 7.925735 3.474144 10.553551 7.747656 48 H 6.090946 6.952295 4.187147 11.338871 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390305 1.551731 0.000000 14 C 4.799097 2.544548 1.563241 0.000000 15 C 5.897333 3.918863 2.562479 1.535149 0.000000 16 C 5.462293 2.976795 2.526440 1.506925 2.481680 17 C 7.238823 4.809032 4.825402 3.916775 4.665147 18 C 6.685572 4.390991 4.275306 3.672914 4.351018 19 C 10.356994 8.948233 8.923162 8.919989 9.277822 20 C 7.390454 5.362303 5.285300 4.937236 5.489336 21 C 8.367581 6.395665 6.522423 6.143099 6.775316 22 C 9.239820 7.469640 7.586623 7.340318 7.892798 23 C 9.240818 7.658380 7.620762 7.538758 7.942789 24 C 8.365749 6.821832 6.596689 6.599960 6.885972 25 C 7.398129 5.630728 5.345486 5.240339 5.575154 26 C 3.312834 2.515548 1.525465 2.537309 2.998127 27 C 3.737140 3.583751 2.536301 3.621046 3.662782 28 C 4.395176 4.718870 3.806043 4.763720 4.652216 29 C 4.696295 5.076328 4.348340 5.118548 5.092276 30 C 4.360253 4.386168 3.844253 4.417105 4.634693 31 C 3.670227 3.103747 2.557296 3.122663 3.615283 32 H 3.131313 4.463667 5.222013 6.637349 7.638463 33 H 1.080376 2.860908 3.596858 4.875089 5.921860 34 H 4.398293 2.663168 1.930602 2.483083 3.078379 35 H 4.910990 2.738471 2.163865 1.091745 2.153380 36 H 8.161824 5.770169 5.884926 4.952567 5.661681 37 H 8.608446 6.547840 6.811030 6.305419 7.047645 38 H 10.071899 8.327697 8.545699 8.269218 8.869944 39 H 8.615400 7.278338 6.938638 7.076341 7.229048 40 H 6.857486 5.149406 4.634130 4.619152 4.804627 41 H 4.031779 3.830085 2.733258 3.865110 3.816636 42 H 5.526356 6.123266 5.431145 6.168453 6.055149 43 H 5.001496 5.062517 4.689728 5.088634 5.345504 44 H 2.721171 1.089682 2.184854 2.813643 4.225608 45 H 3.297894 1.089290 2.176762 2.737404 4.183101 46 H 6.078134 4.222278 2.783729 2.169243 1.091266 47 H 6.848158 4.710949 3.512017 2.171325 1.091859 48 H 5.883814 4.244582 2.834239 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716559 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452214 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869698 6.254483 5.762258 10.289555 6.767928 27 C 4.877450 7.243606 6.562393 10.531967 7.378783 28 C 6.127001 8.530921 7.911051 11.867729 8.756124 29 C 6.576010 8.989276 8.554292 12.911493 9.549888 30 C 5.870045 8.218762 7.963000 12.723878 9.093442 31 C 4.531301 6.861288 6.611916 11.480057 7.764793 32 H 6.783705 7.981257 7.079305 8.876223 7.159755 33 H 5.740074 7.647947 7.230398 11.273081 8.084903 34 H 2.442190 4.191645 3.177044 7.095482 3.782116 35 H 2.120322 4.266942 4.331942 9.798164 5.703133 36 H 3.489560 1.079285 2.205083 6.597056 2.932725 37 H 4.820336 2.742077 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673274 3.401474 40 H 3.784258 4.022107 2.686752 4.590301 2.148011 41 H 4.899970 7.146122 6.291426 9.776881 6.921494 42 H 7.639193 10.054560 9.629841 13.929526 10.619717 43 H 6.510721 8.774870 8.659408 13.612240 9.864807 44 H 3.388142 5.161116 5.010928 9.859663 6.123435 45 H 2.569080 3.955586 3.546955 8.106593 4.479213 46 H 2.769366 4.791855 4.198428 8.597334 5.102297 47 H 2.685188 4.464852 4.392068 9.447385 5.587830 48 H 3.436920 5.698824 5.407270 10.257785 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032414 9.071566 9.026777 7.926122 6.719313 27 C 8.703324 9.610432 9.367393 8.153328 7.070781 28 C 10.083432 10.991884 10.726397 9.491411 8.431881 29 C 10.839678 11.847085 11.707863 10.528278 9.388226 30 C 10.316898 11.423181 11.445985 10.361335 9.133641 31 C 8.963301 10.092327 10.174551 9.141117 7.882808 32 H 7.927689 8.366058 8.089286 7.331441 6.835834 33 H 9.088177 10.046035 10.105973 9.215047 8.166676 34 H 5.106411 5.996907 5.840255 4.727596 3.540162 35 H 6.797105 8.065534 8.393975 7.543048 6.170793 36 H 2.929196 4.246259 5.260321 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403519 2.154224 1.083766 2.145912 40 H 3.390767 3.867265 3.388249 2.140640 1.082823 41 H 8.264954 9.057817 8.683163 7.416197 6.434544 42 H 11.916413 12.913093 12.745510 11.545509 10.426894 43 H 11.040934 12.199300 12.305703 11.267752 10.007573 44 H 7.077498 8.229751 8.540672 7.772422 6.543830 45 H 5.410124 6.503494 6.798484 6.086561 4.905004 46 H 6.455418 7.445018 7.325291 6.172172 4.940583 47 H 6.782296 7.941028 8.096726 7.135072 5.821127 48 H 7.837371 8.942399 8.944938 7.837956 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822956 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713628 2.389415 1.382152 32 H 5.628186 5.615821 6.433749 7.194002 7.204614 33 H 3.163593 3.684504 4.089153 4.080320 3.605682 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762432 4.037166 4.988921 5.045929 4.093919 36 H 7.308991 8.319237 9.601312 10.029620 9.215263 37 H 8.331966 9.143323 10.509161 11.151464 10.504538 38 H 10.046890 10.631490 12.014681 12.839839 12.369454 39 H 8.150185 8.193476 9.479084 10.608552 10.582967 40 H 5.905603 6.140456 7.479535 8.485601 8.323459 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987083 4.919327 4.974345 4.039220 45 H 3.460955 4.488627 5.708052 6.128961 5.423101 46 H 3.319654 3.649155 4.728181 5.434022 5.217840 47 H 4.008036 4.724408 5.634201 5.957535 5.405629 48 H 2.672067 3.194749 3.927622 4.237060 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469344 0.000000 33 H 3.109191 4.161250 0.000000 34 H 4.434734 5.019567 4.977590 0.000000 35 H 2.827618 7.126661 4.781725 3.484904 0.000000 36 H 7.860479 8.791830 8.575377 5.232228 5.211302 37 H 9.129078 8.388818 9.262190 5.634243 6.806497 38 H 11.023197 9.118688 10.880949 7.019134 8.931712 39 H 9.438504 7.378110 9.491132 5.013365 8.081847 40 H 7.131153 6.475464 7.588348 2.757633 5.632772 41 H 3.363394 5.280707 4.246685 3.182434 4.521081 42 H 3.383813 7.972739 4.844679 6.933305 6.052144 43 H 2.132467 7.990572 4.104393 6.554245 4.562399 44 H 2.799277 5.158583 2.679465 3.644373 2.562166 45 H 4.098631 4.601356 3.784785 2.558901 3.028496 46 H 4.242475 7.413633 6.256993 2.654900 3.060089 47 H 4.429262 8.595243 6.840418 3.883510 2.514432 48 H 3.070032 7.888281 5.749659 3.755773 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456094 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744293 4.292191 4.950895 2.470331 0.000000 41 H 8.222072 8.816231 10.101231 7.353705 5.458256 42 H 11.090898 12.233728 13.911030 11.584797 9.504025 43 H 9.722478 11.144735 13.113689 11.542240 9.239800 44 H 6.056786 7.088067 9.033720 8.287211 6.107836 45 H 4.864063 5.513220 7.319430 6.656448 4.598505 46 H 5.799449 6.885700 8.469050 6.399386 4.061738 47 H 5.351851 6.962871 8.869229 7.554725 5.163854 48 H 6.691997 8.110936 9.929678 8.105614 5.719797 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477808 5.973424 4.512976 0.000000 45 H 4.571468 7.186707 6.069028 1.770218 0.000000 46 H 3.490843 6.387819 6.051255 4.763350 4.411028 47 H 4.893589 6.870734 5.983910 4.909983 4.828804 48 H 3.557790 5.132194 4.545762 4.418205 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299614 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592967563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000010 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2955 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000168 0.000000682 0.000000086 2 9 0.000000390 0.000001002 0.000000622 3 9 -0.000000458 0.000000489 0.000000033 4 8 -0.000000261 0.000000040 0.000000112 5 7 0.000000483 0.000000000 0.000000161 6 7 0.000000587 -0.000000277 0.000000353 7 7 0.000000915 -0.000000500 0.000000476 8 7 -0.000000065 -0.000000195 0.000000178 9 7 -0.000000602 -0.000001958 -0.000001184 10 6 0.000000959 -0.000000993 0.000000361 11 6 0.000001188 0.000000028 0.000000625 12 6 0.000000286 -0.000000260 0.000000385 13 6 0.000000305 0.000000787 -0.000000072 14 6 -0.000000292 0.000000175 0.000000242 15 6 -0.000000246 0.000000907 -0.000000032 16 6 -0.000000611 0.000000714 0.000000004 17 6 -0.000000221 0.000000243 0.000000057 18 6 0.000000045 -0.000000012 -0.000000667 19 6 -0.000000189 -0.000001838 -0.000000691 20 6 -0.000000176 -0.000000587 -0.000000076 21 6 -0.000000095 -0.000000665 -0.000000566 22 6 0.000000078 -0.000001196 -0.000000603 23 6 -0.000000640 -0.000001156 -0.000000769 24 6 -0.000000516 -0.000001098 -0.000000675 25 6 -0.000000489 -0.000000761 -0.000000492 26 6 -0.000000135 0.000000446 0.000000310 27 6 -0.000000123 0.000000420 -0.000000031 28 6 0.000000055 0.000000484 0.000000146 29 6 -0.000000065 0.000000978 0.000000364 30 6 0.000000251 0.000001095 0.000000405 31 6 0.000000123 0.000000928 0.000000715 32 1 0.000000912 -0.000001009 0.000000178 33 1 0.000000797 0.000000187 0.000000628 34 1 -0.000000079 -0.000000164 -0.000000142 35 1 -0.000000104 0.000000899 0.000000251 36 1 -0.000000007 0.000000157 0.000000033 37 1 -0.000000024 -0.000000476 -0.000000202 38 1 -0.000000052 -0.000001233 -0.000000519 39 1 -0.000000637 -0.000001299 -0.000000839 40 1 -0.000000578 -0.000000537 -0.000000594 41 1 -0.000000231 0.000000116 -0.000000141 42 1 -0.000000018 0.000001098 0.000000402 43 1 0.000000299 0.000001381 0.000000673 44 1 0.000000596 0.000000523 0.000000570 45 1 0.000000660 -0.000000031 0.000000347 46 1 -0.000000821 0.000000526 -0.000000339 47 1 -0.000000793 0.000000931 -0.000000097 48 1 -0.000000569 0.000001007 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000082 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= -1.27D-11 DEPred=-6.33D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00292 0.00331 0.00440 0.00735 Eigenvalues --- 0.00901 0.01017 0.01477 0.01553 0.01650 Eigenvalues --- 0.01822 0.01910 0.02055 0.02123 0.02126 Eigenvalues --- 0.02176 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02293 0.02301 0.02302 0.02347 0.02491 Eigenvalues --- 0.02519 0.02560 0.03011 0.03270 0.04390 Eigenvalues --- 0.04771 0.04951 0.05197 0.05480 0.05539 Eigenvalues --- 0.05625 0.05997 0.06729 0.06940 0.07170 Eigenvalues --- 0.07372 0.08460 0.08545 0.09536 0.12814 Eigenvalues --- 0.15373 0.15810 0.15835 0.15993 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16030 0.16118 0.16347 0.17294 0.17597 Eigenvalues --- 0.18886 0.19532 0.21137 0.22033 0.22282 Eigenvalues --- 0.22925 0.23153 0.23347 0.23459 0.23769 Eigenvalues --- 0.24164 0.24593 0.24833 0.24978 0.25004 Eigenvalues --- 0.25269 0.25705 0.25814 0.26306 0.26687 Eigenvalues --- 0.27692 0.29427 0.29822 0.30332 0.31109 Eigenvalues --- 0.32399 0.33179 0.34107 0.34571 0.34677 Eigenvalues --- 0.34712 0.34881 0.34959 0.35107 0.35515 Eigenvalues --- 0.35537 0.35572 0.35598 0.35625 0.35747 Eigenvalues --- 0.35813 0.35960 0.36038 0.36321 0.36374 Eigenvalues --- 0.39024 0.40600 0.41013 0.42644 0.42779 Eigenvalues --- 0.43282 0.43713 0.46105 0.46209 0.46869 Eigenvalues --- 0.47119 0.47273 0.47588 0.47884 0.47942 Eigenvalues --- 0.48422 0.48703 0.50406 0.52208 0.52436 Eigenvalues --- 0.52976 0.53241 0.54089 0.56407 0.60075 Eigenvalues --- 0.66080 0.67136 1.31070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.40522338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41500968D-03 Quartic linear search produced a step of -0.48771. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84768 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 0.00000 -0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 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0.00000 0.00000 2.09320 A58 2.09450 0.00000 -0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 0.00000 2.09548 A60 2.08972 0.00000 -0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 -0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 -0.00000 -0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 -0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 -0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06813 0.00000 0.00000 -0.00000 0.00000 2.06813 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 -0.00000 -0.00000 0.00000 0.00000 2.14046 A75 2.06143 0.00000 0.00000 -0.00000 -0.00000 2.06143 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1.00887 D46 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D47 -1.07904 0.00000 0.00000 0.00000 0.00000 -1.07904 D48 -0.01031 0.00000 0.00000 0.00000 0.00000 -0.01030 D49 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D50 2.06740 -0.00000 -0.00000 0.00000 0.00000 2.06740 D51 -1.05854 -0.00000 0.00000 0.00000 0.00000 -1.05854 D52 -2.10686 0.00000 0.00000 0.00000 0.00000 -2.10686 D53 1.05038 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00339 -0.00000 0.00000 0.00000 0.00000 1.00340 D55 3.09752 0.00000 0.00000 0.00000 0.00000 3.09753 D56 -1.09500 -0.00000 0.00000 0.00000 0.00000 -1.09500 D57 -1.14062 0.00000 0.00000 0.00000 0.00001 -1.14062 D58 0.95351 0.00000 0.00000 0.00000 0.00001 0.95351 D59 3.04417 0.00000 0.00000 0.00000 0.00001 3.04417 D60 3.08000 -0.00000 0.00000 0.00000 0.00000 3.08000 D61 -1.10905 0.00000 0.00000 0.00000 0.00000 -1.10905 D62 0.98161 -0.00000 0.00000 0.00000 0.00000 0.98161 D63 2.38641 -0.00000 -0.00002 -0.00000 -0.00003 2.38639 D64 -0.78646 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.529282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926445 6.673217 2 9 0 -1.990516 10.818672 2.821750 3 9 0 2.366503 9.377854 -0.055832 4 8 0 1.084620 8.418799 4.468696 5 7 0 1.126008 11.196779 5.089689 6 7 0 2.141823 10.917932 5.937952 7 7 0 2.704277 12.620384 4.567929 8 7 0 -0.492098 7.381575 6.489918 9 7 0 3.768871 4.254748 11.990733 10 6 0 3.060087 11.794860 5.586325 11 6 0 1.482619 12.211051 4.283777 12 6 0 -0.101963 10.427928 5.115413 13 6 0 -0.055171 9.191395 4.179111 14 6 0 -1.350966 8.338838 4.373504 15 6 0 -1.368148 7.117330 3.443823 16 6 0 -1.477973 7.879390 5.803048 17 6 0 -2.193708 7.228995 8.033990 18 6 0 -0.874367 7.013047 7.765467 19 6 0 2.985226 4.722719 11.279100 20 6 0 0.121159 6.430270 8.682390 21 6 0 -0.114457 6.371715 10.060251 22 6 0 0.818140 5.810375 10.914304 23 6 0 2.013884 5.302223 10.397587 24 6 0 2.264532 5.362446 9.024171 25 6 0 1.322710 5.922960 8.178255 26 6 0 0.069152 9.649635 2.729420 27 6 0 1.178336 9.295799 1.965430 28 6 0 1.282413 9.735496 0.657636 29 6 0 0.319159 10.525747 0.057529 30 6 0 -0.792654 10.886022 0.808261 31 6 0 -0.894029 10.445750 2.114488 32 1 0 4.017879 11.846074 6.084990 33 1 0 0.829216 12.615811 3.524536 34 1 0 0.914571 7.975128 5.322581 35 1 0 -2.207737 8.973992 4.140202 36 1 0 -2.743959 7.003288 8.934622 37 1 0 -1.027594 6.782507 10.475266 38 1 0 0.628764 5.771067 11.980547 39 1 0 3.191930 4.968382 8.625176 40 1 0 1.511626 5.964360 7.112843 41 1 0 1.953740 8.678767 2.398046 42 1 0 0.439327 10.848506 -0.969363 43 1 0 -1.581465 11.502759 0.394726 44 1 0 -0.929560 11.081285 4.840434 45 1 0 -0.240752 10.104610 6.146314 46 1 0 -0.485589 6.499241 3.616786 47 1 0 -2.258746 6.512937 3.627399 48 1 0 -1.376599 7.427117 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916673 0.000000 3 F 8.714881 5.416645 0.000000 4 O 4.648253 4.234181 4.799413 0.000000 5 N 5.481292 3.872884 5.596758 2.846843 0.000000 6 N 5.975031 5.176562 6.192557 3.085783 1.352474 7 N 7.665002 5.323193 5.657495 4.504049 2.188566 8 N 2.551393 5.245412 7.416439 2.765359 4.374322 9 N 9.342163 12.661986 13.165583 9.006973 10.139079 10 C 7.252796 5.839898 6.177128 4.068090 2.084469 11 C 6.630486 4.017326 5.257420 3.817561 1.343656 12 C 4.117655 2.996699 5.825612 2.421326 1.449036 13 C 4.045109 2.869847 4.882009 1.407085 2.499180 14 C 2.847035 2.994419 5.875214 2.438757 3.849175 15 C 3.697958 3.804504 5.595103 2.959773 5.056836 16 C 1.734686 4.217845 7.166022 2.939106 4.277227 17 C 1.718449 6.332023 9.531964 4.987423 5.952540 18 C 2.540095 6.337895 8.790237 4.084418 5.353961 19 C 8.187593 11.551858 12.269221 7.978403 9.147620 20 C 3.984893 7.619996 9.491382 4.757911 6.052836 21 C 4.699829 8.700053 10.840994 6.074028 7.037505 22 C 6.072425 9.922752 11.639081 6.958501 7.939412 23 C 6.758343 10.191160 11.225376 6.762272 7.981723 24 C 6.291581 9.292248 9.928763 5.611224 7.128522 25 C 4.977367 7.977318 8.990327 4.477356 6.114826 26 C 5.273266 2.370106 3.620679 2.360342 3.013547 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835444 3.614045 2.349921 4.948086 5.140420 30 C 6.923297 2.343832 3.605760 4.796888 4.701963 31 C 5.609934 1.357046 4.059773 3.683189 3.673746 32 H 8.040534 6.914123 6.821206 4.791934 3.126520 33 H 6.811633 3.416797 5.066227 4.309475 2.133411 34 H 4.120411 4.772780 5.744830 0.977179 3.236970 35 H 2.847218 2.277794 6.220407 3.354961 4.117786 36 H 2.453750 7.245139 10.610543 6.050304 6.880808 37 H 4.423550 8.705984 11.364847 6.574023 7.288912 38 H 6.769144 10.780655 12.684757 7.977856 8.784619 39 H 7.115255 9.734649 9.771625 5.798487 7.453900 40 H 4.919221 7.364973 7.985778 3.632921 5.623172 41 H 6.569930 4.507313 2.584688 2.260652 3.777627 42 H 8.867062 4.503061 2.590631 5.991024 6.107777 43 H 7.359311 2.554553 4.506071 5.763337 5.428325 44 H 4.184225 2.295578 6.143218 3.359158 2.073843 45 H 3.537501 3.824171 6.767020 2.722677 2.043850 46 H 4.194068 4.642669 5.468909 2.622215 5.180111 47 H 3.433973 4.388664 6.570150 3.939313 5.960975 48 H 4.592928 3.472680 4.882125 3.366123 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430862 0.000000 9 N 9.147758 11.234556 7.628360 0.000000 10 C 1.317518 1.358390 5.736862 9.918271 0.000000 11 C 2.200682 1.319373 5.664839 11.310476 2.087643 12 C 2.439518 3.602997 3.364778 10.018060 3.476899 13 C 3.301702 4.418564 2.967521 10.000761 4.296874 14 C 4.615062 5.900376 2.476533 10.045631 5.733447 15 C 5.743270 6.937713 3.180563 10.374633 6.788142 16 C 4.727987 6.441565 1.300600 8.885654 5.997655 17 C 6.066174 8.066655 2.302805 7.749471 7.378384 18 C 5.261686 7.380594 1.381654 6.857167 6.564627 19 C 8.223130 10.367829 6.488264 1.157375 9.079013 20 C 5.635081 7.868850 2.467387 5.383664 6.855782 21 C 6.538520 8.783890 3.729572 4.825820 7.713899 22 C 7.252817 9.497906 4.874483 3.505066 8.320321 23 C 7.172231 9.381740 5.086603 2.591389 8.148443 24 C 6.356354 8.528138 4.254214 3.505784 7.336733 25 C 5.535309 7.732960 2.876033 4.827176 6.649495 26 C 4.024825 4.375997 4.427239 11.338635 4.659356 27 C 4.397789 4.489361 5.188988 11.516500 4.785100 28 C 5.478912 5.063069 6.534933 12.831997 5.629661 29 C 6.168896 5.515433 7.205525 13.915003 6.300074 30 C 5.909814 5.419561 6.682269 13.777844 6.204797 31 C 4.904918 4.867875 5.356781 12.554336 5.432199 32 H 2.098250 2.150949 6.358900 9.621228 1.081043 33 H 3.229598 2.145820 6.159268 12.256649 3.146701 34 H 3.247294 5.034973 1.921901 8.151841 4.388981 35 H 5.092100 6.132455 3.316681 10.937182 6.148052 36 H 6.940845 8.961197 3.345228 7.701379 8.237548 37 H 6.908992 9.105181 4.065543 5.629590 8.107686 38 H 8.080379 10.303777 5.830701 3.487061 9.115015 39 H 6.612189 8.674802 4.894373 3.488425 7.473473 40 H 5.129853 7.225072 2.532083 5.640190 6.222758 41 H 4.192871 4.561584 4.940471 10.718502 4.593383 42 H 7.114374 6.239484 8.278167 14.917359 7.123274 43 H 6.703152 6.085416 7.437892 14.684248 6.970081 44 H 3.265674 3.955737 4.074313 10.945485 4.121023 45 H 2.526177 4.182537 2.756113 9.189951 3.750476 46 H 5.640562 6.967662 3.005569 9.657182 6.670419 47 H 6.641359 7.925725 3.474132 10.553527 7.747651 48 H 6.090953 6.952282 4.187135 11.338846 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897320 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976792 2.526439 1.506924 2.481681 17 C 7.238809 4.809018 4.825396 3.916775 4.665152 18 C 6.685566 4.390991 4.275305 3.672912 4.351012 19 C 10.357002 8.948250 8.923168 8.919985 9.277801 20 C 7.390453 5.362310 5.285303 4.937234 5.489323 21 C 8.367565 6.395657 6.522416 6.143095 6.775308 22 C 9.239809 7.469639 7.586619 7.340314 7.892786 23 C 9.240823 7.658395 7.620767 7.538755 7.942769 24 C 8.365770 6.821861 6.596702 6.599958 6.885947 25 C 7.398149 5.630757 5.345500 5.240337 5.575130 26 C 3.312819 2.515548 1.525465 2.537308 2.998128 27 C 3.737113 3.583752 2.536301 3.621045 3.662780 28 C 4.395152 4.718870 3.806043 4.763718 4.652215 29 C 4.696282 5.076328 4.348339 5.118547 5.092278 30 C 4.360250 4.386168 3.844252 4.417105 4.634698 31 C 3.670225 3.103746 2.557295 3.122663 3.615287 32 H 3.131313 4.463666 5.222015 6.637348 7.638460 33 H 1.080377 2.860912 3.596837 4.875083 5.921842 34 H 4.398276 2.663172 1.930603 2.483081 3.078369 35 H 4.910996 2.738476 2.163866 1.091745 2.153379 36 H 8.161808 5.770152 5.884919 4.952567 5.661689 37 H 8.608414 6.547817 6.811015 6.305413 7.047643 38 H 10.071878 8.327687 8.545690 8.269213 8.869935 39 H 8.615436 7.278379 6.938659 7.076340 7.229018 40 H 6.857521 5.149450 4.634155 4.619151 4.804596 41 H 4.031745 3.830087 2.733258 3.865108 3.816631 42 H 5.526344 6.123266 5.431144 6.168453 6.055151 43 H 5.001500 5.062517 4.689728 5.088634 5.345510 44 H 2.721184 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176762 2.737404 4.183099 46 H 6.078116 4.222278 2.783731 2.169243 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883799 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717630 3.027201 2.500960 3.716560 1.399087 22 C 5.973097 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452214 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289559 6.767929 27 C 4.877449 7.243603 6.562391 10.531969 7.378782 28 C 6.127000 8.530918 7.911049 11.867729 8.756123 29 C 6.576008 8.989271 8.554290 12.911495 9.549888 30 C 5.870042 8.218757 7.962998 12.723882 9.093442 31 C 4.531299 6.861281 6.611914 11.480062 7.764794 32 H 6.783691 7.981217 7.079281 8.876223 7.159738 33 H 5.740071 7.647943 7.230398 11.273089 8.084907 34 H 2.442188 4.191641 3.177042 7.095484 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742080 2.723901 4.581660 2.158266 38 H 6.858926 5.066282 4.644224 2.672822 3.401478 39 H 6.184365 5.870687 4.631903 2.673273 3.401473 40 H 3.784258 4.022103 2.686751 4.590302 2.148011 41 H 4.899969 7.146119 6.291424 9.776881 6.921493 42 H 7.639191 10.054556 9.629839 13.929527 10.619716 43 H 6.510719 8.774865 8.659406 13.612245 9.864808 44 H 3.388143 5.161105 5.010931 9.859682 6.123445 45 H 2.569076 3.955568 3.546954 8.106614 4.479223 46 H 2.769365 4.791858 4.198417 8.597304 5.102278 47 H 2.685191 4.464864 4.392064 9.447362 5.587818 48 H 3.436920 5.698830 5.407264 10.257761 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384478 0.000000 26 C 8.032406 9.071561 9.026780 7.926132 6.719324 27 C 8.703316 9.610425 9.367393 8.153337 7.070790 28 C 10.083423 10.991877 10.726397 9.491418 8.431889 29 C 10.839670 11.847078 11.707864 10.528287 9.388234 30 C 10.316891 11.423176 11.445988 10.361345 9.133650 31 C 8.963294 10.092323 10.174554 9.141127 7.882818 32 H 7.927642 8.366018 8.089281 7.331469 6.835859 33 H 9.088169 10.046031 10.105980 9.215065 8.166693 34 H 5.106403 5.996901 5.840257 4.727608 3.540176 35 H 6.797106 8.065535 8.393976 7.543051 6.170796 36 H 2.929199 4.246260 5.260319 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264944 9.057809 8.683163 7.416206 6.434554 42 H 11.916405 12.913086 12.745511 11.545517 10.426902 43 H 11.040928 12.199297 12.305706 11.267762 10.007582 44 H 7.077495 8.229753 8.540689 7.772452 6.543858 45 H 5.410116 6.503494 6.798502 6.086594 4.905037 46 H 6.455404 7.444999 7.325263 6.172137 4.940551 47 H 6.782293 7.941020 8.096706 7.135042 5.821098 48 H 7.837362 8.942385 8.944917 7.837930 6.554815 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822956 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628201 5.615842 6.433777 7.194031 7.204638 33 H 3.163559 3.684450 4.089098 4.080277 3.605659 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762430 4.037162 4.988917 5.045925 4.093916 36 H 7.308985 8.319233 9.601308 10.029615 9.215256 37 H 8.331951 9.143308 10.509145 11.151450 10.504524 38 H 10.046881 10.631479 12.014669 12.839829 12.369445 39 H 8.150203 8.193492 9.479099 10.608567 10.582983 40 H 5.905622 6.140474 7.479552 8.485616 8.323474 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987083 4.919326 4.974344 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319659 3.649159 4.728186 5.434030 5.217850 47 H 4.008036 4.724405 5.634198 5.957534 5.405630 48 H 2.672066 3.194741 3.927616 4.237060 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469361 0.000000 33 H 3.109175 4.161249 0.000000 34 H 4.434734 5.019562 4.977568 0.000000 35 H 2.827616 7.126665 4.781733 3.484904 0.000000 36 H 7.860471 8.791782 8.575372 5.232223 5.211302 37 H 9.129064 8.388745 9.262172 5.634227 6.806496 38 H 11.023189 9.118629 10.880939 7.019123 8.931712 39 H 9.438521 7.378169 9.491160 5.013384 8.081850 40 H 7.131170 6.475518 7.588374 2.757662 5.632774 41 H 3.363394 5.280726 4.246628 3.182433 4.521078 42 H 3.383813 7.972771 4.844637 6.933305 6.052140 43 H 2.132467 7.990596 4.104385 6.554245 4.562397 44 H 2.799276 5.158583 2.679486 3.644379 2.562176 45 H 4.098630 4.601347 3.784796 2.558906 3.028500 46 H 4.242483 7.413628 6.256968 2.654888 3.060090 47 H 4.429263 8.595239 6.840406 3.883502 2.514431 48 H 3.070037 7.888281 5.749636 3.755760 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316946 0.000000 38 H 4.708640 2.456095 0.000000 39 H 6.282624 4.951592 4.297981 0.000000 40 H 4.744286 4.292190 4.950895 2.470333 0.000000 41 H 8.222069 8.816215 10.101218 7.353721 5.458276 42 H 11.090894 12.233713 13.911019 11.584812 9.504039 43 H 9.722471 11.144722 13.113682 11.542256 9.239814 44 H 6.056771 7.088049 9.033715 8.287251 6.107876 45 H 4.864042 5.513195 7.319422 6.656493 4.598552 46 H 5.799454 6.885692 8.469033 6.399347 4.061696 47 H 5.351868 6.962879 8.869226 7.554687 5.163813 48 H 6.692006 8.110933 9.929668 8.105583 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973423 4.512974 0.000000 45 H 4.571470 7.186706 6.069027 1.770218 0.000000 46 H 3.490843 6.387827 6.051265 4.763355 4.411025 47 H 4.893584 6.870733 5.983912 4.909989 4.828804 48 H 3.557778 5.132194 4.545770 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598437686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3132 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1721 1454. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000173 0.000000505 0.000000163 2 9 0.000000356 0.000001047 0.000000636 3 9 -0.000000394 0.000000462 0.000000016 4 8 -0.000000232 0.000000019 -0.000000035 5 7 0.000000971 0.000000005 0.000000351 6 7 0.000000418 -0.000000682 -0.000000121 7 7 0.000000791 -0.000000242 0.000000347 8 7 -0.000000001 0.000000049 -0.000000193 9 7 -0.000000568 -0.000001965 -0.000001148 10 6 0.000000930 -0.000000892 0.000000558 11 6 0.000000705 -0.000000223 0.000000686 12 6 0.000000569 0.000000320 0.000000424 13 6 0.000000106 0.000000209 0.000000084 14 6 -0.000000184 0.000000605 0.000000154 15 6 -0.000000495 0.000000817 -0.000000059 16 6 -0.000000493 0.000000564 -0.000000088 17 6 -0.000000216 0.000000253 0.000000066 18 6 -0.000000213 -0.000000129 -0.000000099 19 6 -0.000000191 -0.000001852 -0.000000686 20 6 -0.000000173 -0.000000549 -0.000000250 21 6 -0.000000169 -0.000000722 -0.000000379 22 6 -0.000000282 -0.000001059 -0.000000507 23 6 -0.000000402 -0.000001264 -0.000000836 24 6 -0.000000410 -0.000001115 -0.000000750 25 6 -0.000000479 -0.000000637 -0.000000555 26 6 -0.000000013 0.000000563 0.000000234 27 6 -0.000000211 0.000000398 0.000000116 28 6 0.000000042 0.000000535 -0.000000021 29 6 -0.000000059 0.000000960 0.000000398 30 6 0.000000126 0.000001102 0.000000575 31 6 0.000000226 0.000000898 0.000000456 32 1 0.000001004 -0.000001056 0.000000241 33 1 0.000000902 0.000000213 0.000000741 34 1 -0.000000115 -0.000000099 -0.000000164 35 1 0.000000034 0.000000880 0.000000312 36 1 -0.000000043 0.000000176 0.000000003 37 1 0.000000024 -0.000000572 -0.000000207 38 1 -0.000000081 -0.000001274 -0.000000496 39 1 -0.000000602 -0.000001244 -0.000000856 40 1 -0.000000512 -0.000000545 -0.000000585 41 1 -0.000000236 0.000000092 -0.000000118 42 1 0.000000008 0.000001099 0.000000377 43 1 0.000000321 0.000001388 0.000000697 44 1 0.000000597 0.000000427 0.000000563 45 1 0.000000491 0.000000022 0.000000355 46 1 -0.000000719 0.000000529 -0.000000295 47 1 -0.000000722 0.000000980 -0.000000097 48 1 -0.000000578 0.000001004 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000093 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= -6.82D-12 DEPred=-1.53D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00255 0.00306 0.00441 0.00785 Eigenvalues --- 0.00905 0.01033 0.01493 0.01540 0.01657 Eigenvalues --- 0.01822 0.01912 0.02053 0.02124 0.02128 Eigenvalues --- 0.02177 0.02190 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02298 0.02300 0.02302 0.02352 0.02484 Eigenvalues --- 0.02520 0.02565 0.03012 0.03272 0.04380 Eigenvalues --- 0.04773 0.04995 0.05214 0.05489 0.05547 Eigenvalues --- 0.05623 0.05993 0.06735 0.06997 0.07237 Eigenvalues --- 0.07559 0.08516 0.08547 0.09549 0.12781 Eigenvalues --- 0.15515 0.15830 0.15854 0.15993 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16019 Eigenvalues --- 0.16030 0.16134 0.16361 0.17321 0.17802 Eigenvalues --- 0.18877 0.19541 0.21152 0.22036 0.22306 Eigenvalues --- 0.22772 0.23083 0.23380 0.23524 0.23754 Eigenvalues --- 0.24177 0.24585 0.24833 0.24979 0.25004 Eigenvalues --- 0.25275 0.25706 0.25831 0.26273 0.26744 Eigenvalues --- 0.27850 0.29468 0.29900 0.30352 0.31393 Eigenvalues --- 0.32494 0.33201 0.34145 0.34592 0.34685 Eigenvalues --- 0.34713 0.34943 0.34965 0.35117 0.35517 Eigenvalues --- 0.35543 0.35571 0.35598 0.35643 0.35756 Eigenvalues --- 0.35819 0.35955 0.36039 0.36321 0.36390 Eigenvalues --- 0.39112 0.40599 0.41218 0.42647 0.42810 Eigenvalues --- 0.43329 0.43764 0.46104 0.46198 0.46858 Eigenvalues --- 0.47190 0.47287 0.47595 0.47937 0.47971 Eigenvalues --- 0.48469 0.48742 0.50512 0.52218 0.52422 Eigenvalues --- 0.52989 0.53222 0.54089 0.56395 0.60139 Eigenvalues --- 0.66100 0.67196 1.31267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.96137047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31355 0.68645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 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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0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 -0.00000 0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10949 0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08636 0.00000 -0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 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0.00020 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.847587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926424 6.673210 2 9 0 -1.990507 10.818682 2.821759 3 9 0 2.366496 9.377845 -0.055837 4 8 0 1.084618 8.418786 4.468691 5 7 0 1.126020 11.196771 5.089685 6 7 0 2.141849 10.917912 5.937927 7 7 0 2.704278 12.620389 4.567924 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768873 4.254771 11.990745 10 6 0 3.060106 11.794848 5.586301 11 6 0 1.482615 12.211058 4.283786 12 6 0 -0.101952 10.427921 5.115417 13 6 0 -0.055169 9.191389 4.179111 14 6 0 -1.350968 8.338841 4.373505 15 6 0 -1.368163 7.117337 3.443820 16 6 0 -1.477976 7.879388 5.803048 17 6 0 -2.193715 7.228976 8.033983 18 6 0 -0.874371 7.013041 7.765466 19 6 0 2.985228 4.722737 11.279110 20 6 0 0.121156 6.430269 8.682391 21 6 0 -0.114472 6.371693 10.060249 22 6 0 0.818126 5.810360 10.914305 23 6 0 2.013884 5.302234 10.397594 24 6 0 2.264545 5.362478 9.024181 25 6 0 1.322721 5.922987 8.178262 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178334 9.295793 1.965428 28 6 0 1.282410 9.735491 0.657635 29 6 0 0.319159 10.525749 0.057532 30 6 0 -0.792651 10.886029 0.808267 31 6 0 -0.894024 10.445755 2.114493 32 1 0 4.017905 11.846055 6.084951 33 1 0 0.829199 12.615830 3.524562 34 1 0 0.914571 7.975121 5.322579 35 1 0 -2.207736 8.974002 4.140208 36 1 0 -2.743968 7.003261 8.934612 37 1 0 -1.027621 6.782464 10.475261 38 1 0 0.628740 5.771036 11.980546 39 1 0 3.191953 4.968436 8.625190 40 1 0 1.511648 5.964402 7.112852 41 1 0 1.953735 8.678755 2.398041 42 1 0 0.439326 10.848510 -0.969360 43 1 0 -1.581459 11.502772 0.394736 44 1 0 -0.929549 11.081280 4.840443 45 1 0 -0.240735 10.104601 6.146317 46 1 0 -0.485606 6.499242 3.616776 47 1 0 -2.258763 6.512948 3.627397 48 1 0 -1.376617 7.427128 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916682 0.000000 3 F 8.714881 5.416645 0.000000 4 O 4.648257 4.234181 4.799412 0.000000 5 N 5.481313 3.872877 5.596755 2.846849 0.000000 6 N 5.975062 5.176554 6.192533 3.085777 1.352474 7 N 7.665022 5.323180 5.657504 4.504066 2.188566 8 N 2.551393 5.245409 7.416440 2.765358 4.374319 9 N 9.342163 12.661978 13.165587 9.006972 10.139067 10 C 7.252825 5.839887 6.177112 4.068095 2.084469 11 C 6.630501 4.017314 5.257439 3.817581 1.343656 12 C 4.117672 2.996699 5.825612 2.421327 1.449036 13 C 4.045116 2.869847 4.882009 1.407085 2.499181 14 C 2.847034 2.994418 5.875214 2.438756 3.849175 15 C 3.697946 3.804501 5.595102 2.959774 5.056837 16 C 1.734686 4.217846 7.166022 2.939106 4.277232 17 C 1.718449 6.332027 9.531965 4.987426 5.952557 18 C 2.540095 6.337895 8.790239 4.084419 5.353967 19 C 8.187594 11.551851 12.269224 7.978402 9.147609 20 C 3.984893 7.619993 9.491384 4.757911 6.052836 21 C 4.699828 8.700055 10.841003 6.074037 7.037521 22 C 6.072425 9.922752 11.639089 6.958508 7.939422 23 C 6.758344 10.191154 11.225379 6.762271 7.981714 24 C 6.291582 9.292237 9.928760 5.611214 7.128497 25 C 4.977368 7.977308 8.990322 4.477345 6.114802 26 C 5.273271 2.370106 3.620679 2.360342 3.013544 27 C 6.427486 3.618570 2.346055 2.654101 3.657518 28 C 7.590127 4.070470 1.346178 4.036953 4.669354 29 C 7.835447 3.614045 2.349921 4.948086 5.140414 30 C 6.923301 2.343832 3.605760 4.796888 4.701956 31 C 5.609940 1.357046 4.059773 3.683189 3.673740 32 H 8.040566 6.914112 6.821179 4.791935 3.126520 33 H 6.811640 3.416785 5.066269 4.309501 2.133411 34 H 4.120416 4.772780 5.744831 0.977179 3.236971 35 H 2.847219 2.277794 6.220408 3.354960 4.117783 36 H 2.453749 7.245144 10.610545 6.050308 6.880828 37 H 4.423548 8.705992 11.364860 6.574038 7.288944 38 H 6.769142 10.780657 12.684770 7.977867 8.784638 39 H 7.115257 9.734634 9.771617 5.798471 7.453861 40 H 4.919224 7.364958 7.985766 3.632897 5.623132 41 H 6.569931 4.507313 2.584688 2.260651 3.777627 42 H 8.867064 4.503062 2.590631 5.991024 6.107771 43 H 7.359315 2.554553 4.506071 5.763337 5.428317 44 H 4.184238 2.295578 6.143221 3.359158 2.073842 45 H 3.537525 3.824173 6.767019 2.722676 2.043851 46 H 4.194057 4.642666 5.468906 2.622216 5.180114 47 H 3.433953 4.388663 6.570150 3.939314 5.960977 48 H 4.592916 3.472676 4.882127 3.366126 5.265087 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430866 0.000000 9 N 9.147746 11.234554 7.628360 0.000000 10 C 1.317518 1.358390 5.736867 9.918267 0.000000 11 C 2.200682 1.319373 5.664840 11.310469 2.087643 12 C 2.439519 3.602997 3.364770 10.018044 3.476899 13 C 3.301696 4.418570 2.967518 10.000756 4.296873 14 C 4.615062 5.900379 2.476534 10.045633 5.733449 15 C 5.743267 6.937720 3.180572 10.374650 6.788144 16 C 4.727997 6.441573 1.300600 8.885655 5.997666 17 C 6.066203 8.066674 2.302805 7.749471 7.378413 18 C 5.261701 7.380606 1.381654 6.857168 6.564644 19 C 8.223121 10.367828 6.488265 1.157375 9.079011 20 C 5.635088 7.868858 2.467387 5.383664 6.855793 21 C 6.538549 8.783916 3.729573 4.825820 7.713933 22 C 7.252839 9.497927 4.874484 3.505066 8.320349 23 C 7.172227 9.381742 5.086604 2.591389 8.148445 24 C 6.356325 8.528121 4.254213 3.505784 7.336710 25 C 5.535283 7.732945 2.876032 4.827176 6.649476 26 C 4.024811 4.375999 4.427237 11.338632 4.659346 27 C 4.397770 4.489368 5.188988 11.516500 4.785088 28 C 5.478890 5.063072 6.534933 12.831999 5.629645 29 C 6.168876 5.515428 7.205524 13.915002 6.300055 30 C 5.909798 5.419551 6.682267 13.777841 6.204780 31 C 4.904906 4.867867 5.356779 12.554332 5.432186 32 H 2.098250 2.150949 6.358907 9.621226 1.081043 33 H 3.229598 2.145821 6.159267 12.256641 3.146701 34 H 3.247289 5.034985 1.921900 8.151839 4.388984 35 H 5.092098 6.132451 3.316680 10.937180 6.148049 36 H 6.940880 8.961220 3.345228 7.701379 8.237583 37 H 6.909043 9.105222 4.065545 5.629589 8.107739 38 H 8.080414 10.303808 5.830703 3.487061 9.115055 39 H 6.612138 8.674769 4.894372 3.488426 7.473429 40 H 5.129802 7.225039 2.532082 5.640190 6.222715 41 H 4.192851 4.561599 4.940471 10.718505 4.593375 42 H 7.114353 6.239478 8.278166 14.917359 7.123253 43 H 6.703137 6.085401 7.437890 14.684243 6.970063 44 H 3.265676 3.955733 4.074301 10.945465 4.121023 45 H 2.526184 4.182537 2.756103 9.189930 3.750480 46 H 5.640559 6.967674 3.005582 9.657205 6.670424 47 H 6.641358 7.925730 3.474142 10.553547 7.747654 48 H 6.090947 6.952287 4.187143 11.338864 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390300 1.551731 0.000000 14 C 4.799095 2.544549 1.563242 0.000000 15 C 5.897328 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976794 2.526440 1.506924 2.481680 17 C 7.238821 4.809029 4.825400 3.916775 4.665148 18 C 6.685572 4.390991 4.275306 3.672913 4.351016 19 C 10.356996 8.948235 8.923164 8.919988 9.277817 20 C 7.390455 5.362304 5.285301 4.937236 5.489332 21 C 8.367580 6.395663 6.522422 6.143098 6.775313 22 C 9.239820 7.469639 7.586622 7.340316 7.892794 23 C 9.240819 7.658382 7.620763 7.538757 7.942784 24 C 8.365752 6.821836 6.596691 6.599959 6.885966 25 C 7.398132 5.630732 5.345488 5.240338 5.575148 26 C 3.312827 2.515548 1.525465 2.537308 2.998127 27 C 3.737130 3.583752 2.536301 3.621045 3.662780 28 C 4.395166 4.718871 3.806043 4.763718 4.652214 29 C 4.696288 5.076328 4.348339 5.118547 5.092276 30 C 4.360248 4.386168 3.844252 4.417104 4.634695 31 C 3.670223 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637349 7.638460 33 H 1.080377 2.860910 3.596851 4.875087 5.921853 34 H 4.398288 2.663168 1.930602 2.483083 3.078377 35 H 4.910992 2.738474 2.163866 1.091745 2.153379 36 H 8.161822 5.770165 5.884924 4.952567 5.661683 37 H 8.608443 6.547835 6.811027 6.305417 7.047643 38 H 10.071898 8.327694 8.545697 8.269216 8.869941 39 H 8.615406 7.278344 6.938643 7.076340 7.229041 40 H 6.857491 5.149413 4.634134 4.619151 4.804620 41 H 4.031768 3.830086 2.733258 3.865109 3.816633 42 H 5.526349 6.123266 5.431144 6.168452 6.055148 43 H 5.001493 5.062517 4.689728 5.088633 5.345507 44 H 2.721177 1.089682 2.184854 2.813645 4.225611 45 H 3.297897 1.089290 2.176762 2.737406 4.183101 46 H 6.078129 4.222279 2.783731 2.169243 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763179 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762257 10.289556 6.767928 27 C 4.877449 7.243605 6.562393 10.531969 7.378783 28 C 6.127000 8.530920 7.911050 11.867730 8.756125 29 C 6.576008 8.989273 8.554291 12.911495 9.549888 30 C 5.870043 8.218759 7.962998 12.723879 9.093441 31 C 4.531300 6.861285 6.611914 11.480058 7.764792 32 H 6.783703 7.981251 7.079302 8.876224 7.159754 33 H 5.740073 7.647947 7.230399 11.273083 8.084905 34 H 2.442191 4.191645 3.177044 7.095483 3.782117 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742076 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784258 4.022106 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291426 9.776883 6.921495 42 H 7.639191 10.054558 9.629840 13.929527 10.619717 43 H 6.510719 8.774867 8.659407 13.612241 9.864807 44 H 3.388140 5.161111 5.010925 9.859664 6.123434 45 H 2.569080 3.955583 3.546954 8.106594 4.479213 46 H 2.769366 4.791855 4.198424 8.597326 5.102291 47 H 2.685190 4.464855 4.392067 9.447381 5.587828 48 H 3.436920 5.698825 5.407267 10.257778 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032412 9.071565 9.026778 7.926124 6.719315 27 C 8.703323 9.610431 9.367394 8.153331 7.070783 28 C 10.083431 10.991883 10.726398 9.491413 8.431883 29 C 10.839676 11.847084 11.707864 10.528281 9.388228 30 C 10.316895 11.423179 11.445986 10.361337 9.133642 31 C 8.963298 10.092325 10.174551 9.141118 7.882809 32 H 7.927683 8.366054 8.089287 7.331446 6.835840 33 H 9.088177 10.046037 10.105975 9.215050 8.166679 34 H 5.106410 5.996906 5.840255 4.727598 3.540165 35 H 6.797106 8.065535 8.393975 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264953 9.057817 8.683165 7.416200 6.434547 42 H 11.916411 12.913092 12.745511 11.545511 10.426896 43 H 11.040931 12.199299 12.305703 11.267754 10.007574 44 H 7.077495 8.229748 8.540673 7.772425 6.543833 45 H 5.410121 6.503491 6.798484 6.086564 4.905007 46 H 6.455413 7.445012 7.325283 6.172163 4.940574 47 H 6.782295 7.941027 8.096722 7.135067 5.821122 48 H 7.837368 8.942394 8.944932 7.837949 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822956 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615824 6.433753 7.194006 7.204616 33 H 3.163581 3.684487 4.089135 4.080304 3.605671 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762430 4.037163 4.988918 5.045926 4.093916 36 H 7.308989 8.319235 9.601310 10.029617 9.215260 37 H 8.331962 9.143321 10.509158 11.151461 10.504534 38 H 10.046888 10.631489 12.014679 12.839837 12.369452 39 H 8.150189 8.193480 9.479088 10.608556 10.582971 40 H 5.905607 6.140460 7.479539 8.485604 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039222 45 H 3.460954 4.488626 5.708051 6.128961 5.423101 46 H 3.319657 3.649157 4.728183 5.434025 5.217845 47 H 4.008035 4.724405 5.634198 5.957533 5.405629 48 H 2.672066 3.194743 3.927617 4.237058 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109183 4.161249 0.000000 34 H 4.434734 5.019564 4.977584 0.000000 35 H 2.827617 7.126663 4.781727 3.484905 0.000000 36 H 7.860475 8.791823 8.575378 5.232227 5.211302 37 H 9.129073 8.388808 9.262190 5.634241 6.806497 38 H 11.023194 9.118681 10.880950 7.019132 8.931712 39 H 9.438507 7.378120 9.491136 5.013368 8.081848 40 H 7.131156 6.475473 7.588351 2.757638 5.632772 41 H 3.363394 5.280710 4.246668 3.182434 4.521079 42 H 3.383813 7.972744 4.844663 6.933305 6.052141 43 H 2.132467 7.990574 4.104386 6.554245 4.562397 44 H 2.799278 5.158584 2.679475 3.644374 2.562170 45 H 4.098631 4.601353 3.784790 2.558899 3.028501 46 H 4.242479 7.413630 6.256986 2.654898 3.060090 47 H 4.429262 8.595241 6.840414 3.883509 2.514431 48 H 3.070034 7.888277 5.749650 3.755768 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950895 2.470332 0.000000 41 H 8.222071 8.816229 10.101230 7.353710 5.458260 42 H 11.090895 12.233724 13.911028 11.584802 9.504028 43 H 9.722474 11.144731 13.113687 11.542244 9.239802 44 H 6.056779 7.088061 9.033716 8.287216 6.107842 45 H 4.864059 5.513215 7.319427 6.656452 4.598509 46 H 5.799449 6.885696 8.469044 6.399377 4.061727 47 H 5.351856 6.962872 8.869228 7.554718 5.163846 48 H 6.691999 8.110934 9.929675 8.105606 5.719788 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512977 0.000000 45 H 4.571467 7.186706 6.069029 1.770218 0.000000 46 H 3.490842 6.387822 6.051260 4.763352 4.411027 47 H 4.893586 6.870732 5.983910 4.909985 4.828806 48 H 3.557782 5.132192 4.545765 4.418208 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596093125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000007 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000096 0.000000642 0.000000129 2 9 0.000000310 0.000001044 0.000000625 3 9 -0.000000384 0.000000472 0.000000002 4 8 -0.000000213 0.000000041 -0.000000055 5 7 0.000000565 -0.000000197 0.000000454 6 7 0.000000713 -0.000000491 0.000000245 7 7 0.000000968 -0.000000456 0.000000582 8 7 -0.000000109 -0.000000142 0.000000075 9 7 -0.000000503 -0.000002021 -0.000001092 10 6 0.000000777 -0.000000787 0.000000329 11 6 0.000001067 -0.000000010 0.000000379 12 6 0.000000353 0.000000033 0.000000417 13 6 0.000000207 0.000000512 0.000000057 14 6 -0.000000193 0.000000465 0.000000162 15 6 -0.000000425 0.000000821 -0.000000088 16 6 -0.000000443 0.000000578 0.000000009 17 6 -0.000000084 0.000000209 0.000000075 18 6 -0.000000057 -0.000000047 -0.000000353 19 6 -0.000000324 -0.000001756 -0.000000818 20 6 -0.000000229 -0.000000529 -0.000000291 21 6 -0.000000092 -0.000000667 -0.000000442 22 6 -0.000000118 -0.000001108 -0.000000511 23 6 -0.000000477 -0.000001246 -0.000000753 24 6 -0.000000472 -0.000001128 -0.000000746 25 6 -0.000000521 -0.000000712 -0.000000518 26 6 0.000000028 0.000000471 0.000000242 27 6 -0.000000203 0.000000429 0.000000051 28 6 -0.000000015 0.000000529 0.000000110 29 6 -0.000000012 0.000000943 0.000000364 30 6 0.000000155 0.000001118 0.000000464 31 6 0.000000224 0.000000890 0.000000584 32 1 0.000000879 -0.000001054 0.000000204 33 1 0.000000814 0.000000206 0.000000623 34 1 -0.000000159 -0.000000139 -0.000000154 35 1 -0.000000029 0.000000895 0.000000279 36 1 -0.000000056 0.000000181 0.000000026 37 1 0.000000011 -0.000000510 -0.000000188 38 1 -0.000000065 -0.000001228 -0.000000524 39 1 -0.000000625 -0.000001293 -0.000000862 40 1 -0.000000534 -0.000000572 -0.000000567 41 1 -0.000000241 0.000000116 -0.000000130 42 1 -0.000000008 0.000001100 0.000000386 43 1 0.000000292 0.000001387 0.000000685 44 1 0.000000627 0.000000477 0.000000576 45 1 0.000000549 0.000000015 0.000000334 46 1 -0.000000743 0.000000538 -0.000000291 47 1 -0.000000726 0.000000984 -0.000000094 48 1 -0.000000574 0.000001000 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 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= -9.09D-12 DEPred=-4.85D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00290 0.00330 0.00440 0.00736 Eigenvalues --- 0.00898 0.01023 0.01463 0.01561 0.01650 Eigenvalues --- 0.01822 0.01912 0.02065 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02238 0.02242 0.02262 0.02266 0.02275 Eigenvalues --- 0.02295 0.02300 0.02306 0.02346 0.02495 Eigenvalues --- 0.02518 0.02562 0.03008 0.03262 0.04383 Eigenvalues --- 0.04765 0.04954 0.05200 0.05494 0.05535 Eigenvalues --- 0.05625 0.06003 0.06725 0.06902 0.07139 Eigenvalues --- 0.07359 0.08474 0.08548 0.09545 0.12811 Eigenvalues --- 0.15383 0.15773 0.15832 0.15990 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16018 Eigenvalues --- 0.16031 0.16134 0.16329 0.17291 0.17562 Eigenvalues --- 0.18901 0.19501 0.21203 0.22033 0.22241 Eigenvalues --- 0.22901 0.23175 0.23291 0.23464 0.23760 Eigenvalues --- 0.24169 0.24599 0.24848 0.24985 0.25005 Eigenvalues --- 0.25281 0.25722 0.25811 0.26172 0.26631 Eigenvalues --- 0.27799 0.29449 0.29811 0.30314 0.31275 Eigenvalues --- 0.32423 0.33208 0.34118 0.34581 0.34662 Eigenvalues --- 0.34711 0.34910 0.34954 0.35122 0.35518 Eigenvalues --- 0.35540 0.35571 0.35597 0.35625 0.35761 Eigenvalues --- 0.35817 0.35963 0.36030 0.36326 0.36346 Eigenvalues --- 0.38966 0.40539 0.41260 0.42666 0.42795 Eigenvalues --- 0.43254 0.43640 0.46077 0.46149 0.46879 Eigenvalues --- 0.47129 0.47276 0.47597 0.47890 0.48031 Eigenvalues --- 0.48426 0.48706 0.50527 0.52190 0.52450 Eigenvalues --- 0.52813 0.53220 0.54103 0.56307 0.60057 Eigenvalues --- 0.65504 0.67125 1.31244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.92523950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41404476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.334641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926440 6.673216 2 9 0 -1.990514 10.818674 2.821752 3 9 0 2.366502 9.377849 -0.055831 4 8 0 1.084619 8.418797 4.468697 5 7 0 1.126010 11.196778 5.089687 6 7 0 2.141828 10.917929 5.937947 7 7 0 2.704277 12.620387 4.567929 8 7 0 -0.492099 7.381576 6.489919 9 7 0 3.768872 4.254752 11.990734 10 6 0 3.060090 11.794860 5.586322 11 6 0 1.482619 12.211053 4.283778 12 6 0 -0.101961 10.427927 5.115414 13 6 0 -0.055171 9.191394 4.179111 14 6 0 -1.350967 8.338839 4.373504 15 6 0 -1.368152 7.117333 3.443823 16 6 0 -1.477975 7.879390 5.803048 17 6 0 -2.193709 7.228991 8.033989 18 6 0 -0.874368 7.013046 7.765467 19 6 0 2.985228 4.722722 11.279100 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114460 6.371710 10.060250 22 6 0 0.818137 5.810371 10.914303 23 6 0 2.013885 5.302225 10.397587 24 6 0 2.264535 5.362453 9.024171 25 6 0 1.322712 5.922966 8.178255 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178336 9.295797 1.965431 28 6 0 1.282413 9.735493 0.657637 29 6 0 0.319160 10.525745 0.057530 30 6 0 -0.792653 10.886022 0.808262 31 6 0 -0.894027 10.445751 2.114490 32 1 0 4.017883 11.846072 6.084985 33 1 0 0.829213 12.615814 3.524539 34 1 0 0.914570 7.975128 5.322582 35 1 0 -2.207737 8.973995 4.140203 36 1 0 -2.743961 7.003282 8.934620 37 1 0 -1.027600 6.782497 10.475265 38 1 0 0.628760 5.771059 11.980546 39 1 0 3.191935 4.968394 8.625177 40 1 0 1.511630 5.964370 7.112844 41 1 0 1.953739 8.678763 2.398047 42 1 0 0.439327 10.848504 -0.969362 43 1 0 -1.581463 11.502760 0.394728 44 1 0 -0.929558 11.081285 4.840437 45 1 0 -0.240747 10.104609 6.146315 46 1 0 -0.485593 6.499241 3.616784 47 1 0 -2.258751 6.512940 3.627398 48 1 0 -1.376602 7.427121 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481298 3.872882 5.596757 2.846844 0.000000 6 N 5.975038 5.176559 6.192552 3.085782 1.352474 7 N 7.665007 5.323191 5.657499 4.504053 2.188566 8 N 2.551392 5.245411 7.416438 2.765358 4.374322 9 N 9.342163 12.661983 13.165580 9.006970 10.139077 10 C 7.252803 5.839896 6.177127 4.068092 2.084469 11 C 6.630490 4.017323 5.257424 3.817565 1.343656 12 C 4.117659 2.996699 5.825612 2.421326 1.449036 13 C 4.045111 2.869846 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697956 3.804502 5.595101 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939105 4.277228 17 C 1.718450 6.332024 9.531963 4.987422 5.952544 18 C 2.540095 6.337894 8.790236 4.084416 5.353963 19 C 8.187593 11.551856 12.269218 7.978400 9.147618 20 C 3.984893 7.619995 9.491380 4.757909 6.052837 21 C 4.699828 8.700053 10.840994 6.074028 7.037509 22 C 6.072425 9.922752 11.639080 6.958501 7.939415 23 C 6.758343 10.191158 11.225373 6.762269 7.981721 24 C 6.291581 9.292244 9.928759 5.611220 7.128517 25 C 4.977367 7.977315 8.990323 4.477352 6.114821 26 C 5.273267 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346178 4.036953 4.669356 29 C 7.835444 3.614045 2.349921 4.948086 5.140418 30 C 6.923297 2.343832 3.605760 4.796888 4.701961 31 C 5.609935 1.357046 4.059773 3.683188 3.673744 32 H 8.040541 6.914121 6.821203 4.791935 3.126520 33 H 6.811636 3.416794 5.066234 4.309480 2.133411 34 H 4.120411 4.772779 5.744830 0.977179 3.236970 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453750 7.245140 10.610543 6.050303 6.880813 37 H 4.423550 8.705986 11.364848 6.574025 7.288920 38 H 6.769144 10.780655 12.684757 7.977857 8.784624 39 H 7.115255 9.734644 9.771620 5.798481 7.453891 40 H 4.919221 7.364968 7.985772 3.632913 5.623162 41 H 6.569929 4.507313 2.584688 2.260651 3.777626 42 H 8.867062 4.503062 2.590631 5.991024 6.107775 43 H 7.359312 2.554553 4.506071 5.763337 5.428322 44 H 4.184228 2.295578 6.143219 3.359158 2.073843 45 H 3.537508 3.824172 6.767019 2.722675 2.043850 46 H 4.194066 4.642667 5.468906 2.622216 5.180112 47 H 3.433969 4.388663 6.570148 3.939314 5.960976 48 H 4.592925 3.472678 4.882123 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430863 0.000000 9 N 9.147755 11.234556 7.628360 0.000000 10 C 1.317518 1.358390 5.736864 9.918270 0.000000 11 C 2.200682 1.319373 5.664840 11.310475 2.087643 12 C 2.439518 3.602997 3.364777 10.018056 3.476899 13 C 3.301701 4.418566 2.967520 10.000759 4.296874 14 C 4.615062 5.900377 2.476533 10.045631 5.733448 15 C 5.743270 6.937715 3.180565 10.374636 6.788143 16 C 4.727990 6.441568 1.300600 8.885655 5.997658 17 C 6.066180 8.066659 2.302805 7.749471 7.378390 18 C 5.261689 7.380597 1.381654 6.857167 6.564631 19 C 8.223128 10.367828 6.488264 1.157375 9.079012 20 C 5.635083 7.868852 2.467387 5.383664 6.855784 21 C 6.538526 8.783896 3.729572 4.825820 7.713907 22 C 7.252822 9.497910 4.874483 3.505066 8.320327 23 C 7.172231 9.381740 5.086603 2.591389 8.148443 24 C 6.356348 8.528134 4.254213 3.505784 7.336728 25 C 5.535304 7.732957 2.876033 4.827176 6.649491 26 C 4.024822 4.375999 4.427237 11.338633 4.659355 27 C 4.397785 4.489364 5.188987 11.516497 4.785098 28 C 5.478907 5.063071 6.534932 12.831994 5.629659 29 C 6.168892 5.515433 7.205523 13.915000 6.300071 30 C 5.909810 5.419560 6.682267 13.777842 6.204794 31 C 4.904915 4.867874 5.356780 12.554334 5.432197 32 H 2.098250 2.150949 6.358902 9.621228 1.081043 33 H 3.229598 2.145821 6.159268 12.256647 3.146701 34 H 3.247294 5.034976 1.921899 8.151839 4.388983 35 H 5.092099 6.132455 3.316681 10.937182 6.148052 36 H 6.940853 8.961203 3.345228 7.701379 8.237556 37 H 6.909003 9.105190 4.065543 5.629590 8.107697 38 H 8.080387 10.303784 5.830702 3.487061 9.115023 39 H 6.612178 8.674795 4.894373 3.488425 7.473464 40 H 5.129842 7.225065 2.532082 5.640190 6.222749 41 H 4.192867 4.561589 4.940469 10.718499 4.593383 42 H 7.114369 6.239484 8.278165 14.917356 7.123271 43 H 6.703148 6.085414 7.437891 14.684245 6.970078 44 H 3.265674 3.955737 4.074310 10.945480 4.121023 45 H 2.526177 4.182536 2.756111 9.189946 3.750476 46 H 5.640562 6.967666 3.005572 9.657186 6.670422 47 H 6.641359 7.925727 3.474135 10.553532 7.747653 48 H 6.090951 6.952283 4.187136 11.338849 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976793 2.526439 1.506924 2.481681 17 C 7.238812 4.809021 4.825397 3.916775 4.665152 18 C 6.685567 4.390991 4.275304 3.672912 4.351012 19 C 10.357001 8.948247 8.923166 8.919985 9.277804 20 C 7.390454 5.362309 5.285301 4.937234 5.489324 21 C 8.367569 6.395659 6.522417 6.143095 6.775309 22 C 9.239812 7.469639 7.586619 7.340314 7.892787 23 C 9.240823 7.658392 7.620765 7.538755 7.942772 24 C 8.365766 6.821856 6.596698 6.599957 6.885950 25 C 7.398145 5.630751 5.345496 5.240337 5.575133 26 C 3.312820 2.515548 1.525465 2.537308 2.998127 27 C 3.737117 3.583752 2.536301 3.621044 3.662779 28 C 4.395154 4.718871 3.806042 4.763718 4.652213 29 C 4.696283 5.076328 4.348339 5.118546 5.092276 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670225 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637349 7.638461 33 H 1.080377 2.860912 3.596839 4.875084 5.921843 34 H 4.398279 2.663171 1.930603 2.483081 3.078371 35 H 4.910996 2.738476 2.163866 1.091745 2.153379 36 H 8.161812 5.770155 5.884920 4.952567 5.661688 37 H 8.608421 6.547821 6.811017 6.305414 7.047643 38 H 10.071883 8.327689 8.545691 8.269214 8.869936 39 H 8.615429 7.278371 6.938654 7.076339 7.229022 40 H 6.857514 5.149441 4.634148 4.619150 4.804600 41 H 4.031750 3.830086 2.733258 3.865108 3.816631 42 H 5.526344 6.123266 5.431144 6.168452 6.055148 43 H 5.001499 5.062517 4.689727 5.088633 5.345508 44 H 2.721183 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078119 4.222279 2.783732 2.169244 1.091266 47 H 6.848150 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877448 7.243602 6.562390 10.531966 7.378781 28 C 6.126999 8.530917 7.911047 11.867727 8.756122 29 C 6.576007 8.989271 8.554289 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531298 6.861282 6.611913 11.480059 7.764792 32 H 6.783694 7.981224 7.079285 8.876223 7.159741 33 H 5.740072 7.647945 7.230398 11.273088 8.084907 34 H 2.442188 4.191640 3.177040 7.095482 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742079 2.723901 4.581660 2.158265 38 H 6.858927 5.066282 4.644224 2.672822 3.401478 39 H 6.184365 5.870687 4.631903 2.673273 3.401474 40 H 3.784257 4.022103 2.686750 4.590302 2.148010 41 H 4.899969 7.146119 6.291423 9.776878 6.921491 42 H 7.639190 10.054556 9.629838 13.929524 10.619715 43 H 6.510718 8.774865 8.659406 13.612242 9.864807 44 H 3.388143 5.161107 5.010929 9.859678 6.123442 45 H 2.569078 3.955572 3.546955 8.106609 4.479221 46 H 2.769365 4.791857 4.198418 8.597308 5.102280 47 H 2.685191 4.464863 4.392065 9.447367 5.587821 48 H 3.436920 5.698829 5.407264 10.257764 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032406 9.071561 9.026778 7.926128 6.719320 27 C 8.703315 9.610424 9.367391 8.153333 7.070786 28 C 10.083423 10.991876 10.726395 9.491414 8.431885 29 C 10.839670 11.847078 11.707862 10.528283 9.388230 30 C 10.316891 11.423176 11.445986 10.361341 9.133646 31 C 8.963294 10.092322 10.174552 9.141123 7.882815 32 H 7.927650 8.366025 8.089282 7.331464 6.835855 33 H 9.088172 10.046033 10.105979 9.215061 8.166690 34 H 5.106402 5.996900 5.840254 4.727604 3.540171 35 H 6.797106 8.065535 8.393976 7.543050 6.170795 36 H 2.929198 4.246260 5.260319 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264944 9.057808 8.683160 7.416201 6.434549 42 H 11.916405 12.913086 12.745508 11.545512 10.426898 43 H 11.040928 12.199297 12.305704 11.267758 10.007579 44 H 7.077495 8.229752 8.540685 7.772445 6.543852 45 H 5.410118 6.503493 6.798498 6.086587 4.905030 46 H 6.455405 7.445001 7.325266 6.172142 4.940555 47 H 6.782294 7.941022 8.096709 7.135048 5.821104 48 H 7.837363 8.942387 8.944919 7.837933 6.554817 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615840 6.433774 7.194027 7.204634 33 H 3.163563 3.684457 4.089104 4.080282 3.605661 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331952 9.143309 10.509147 11.151451 10.504526 38 H 10.046881 10.631479 12.014669 12.839829 12.369446 39 H 8.150198 8.193486 9.479093 10.608561 10.582978 40 H 5.905617 6.140468 7.479546 8.485610 8.323469 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974346 4.039220 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319658 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724403 5.634196 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469358 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019564 4.977571 0.000000 35 H 2.827616 7.126665 4.781731 3.484904 0.000000 36 H 7.860472 8.791790 8.575375 5.232222 5.211303 37 H 9.129065 8.388757 9.262177 5.634228 6.806497 38 H 11.023189 9.118639 10.880942 7.019123 8.931713 39 H 9.438516 7.378159 9.491154 5.013379 8.081849 40 H 7.131164 6.475509 7.588368 2.757655 5.632772 41 H 3.363394 5.280725 4.246636 3.182434 4.521078 42 H 3.383813 7.972767 4.844642 6.933305 6.052139 43 H 2.132467 7.990592 4.104384 6.554245 4.562396 44 H 2.799277 5.158582 2.679485 3.644377 2.562175 45 H 4.098630 4.601346 3.784795 2.558903 3.028502 46 H 4.242481 7.413631 6.256971 2.654891 3.060090 47 H 4.429262 8.595241 6.840407 3.883505 2.514430 48 H 3.070035 7.888281 5.749637 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316944 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282625 4.951592 4.297981 0.000000 40 H 4.744287 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816216 10.101218 7.353715 5.458269 42 H 11.090893 12.233715 13.911019 11.584806 9.504033 43 H 9.722472 11.144724 13.113683 11.542251 9.239809 44 H 6.056773 7.088052 9.033716 8.287243 6.107868 45 H 4.864047 5.513200 7.319423 6.656483 4.598542 46 H 5.799453 6.885693 8.469035 6.399352 4.061702 47 H 5.351866 6.962878 8.869227 7.554693 5.163820 48 H 6.692004 8.110933 9.929669 8.105586 5.719769 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973424 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770219 0.000000 46 H 3.490842 6.387824 6.051262 4.763355 4.411026 47 H 4.893583 6.870730 5.983910 4.909989 4.828806 48 H 3.557778 5.132191 4.545767 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599047434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1400 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2838 2415. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000572 0.000000231 2 9 0.000000380 0.000001068 0.000000611 3 9 -0.000000296 0.000000426 -0.000000053 4 8 -0.000000088 -0.000000033 -0.000000107 5 7 0.000000794 -0.000000022 0.000000280 6 7 0.000000617 -0.000000659 0.000000137 7 7 0.000000883 -0.000000393 0.000000403 8 7 -0.000000155 0.000000133 -0.000000181 9 7 -0.000000423 -0.000002051 -0.000001010 10 6 0.000000918 -0.000000792 0.000000365 11 6 0.000000684 -0.000000104 0.000000736 12 6 0.000000505 0.000000186 0.000000358 13 6 0.000000003 0.000000299 0.000000167 14 6 -0.000000129 0.000000654 0.000000144 15 6 -0.000000569 0.000000808 -0.000000057 16 6 -0.000000158 0.000000389 0.000000047 17 6 -0.000000189 0.000000209 -0.000000002 18 6 -0.000000215 -0.000000112 -0.000000125 19 6 -0.000000683 -0.000001557 -0.000001149 20 6 -0.000000227 -0.000000509 -0.000000328 21 6 -0.000000139 -0.000000756 -0.000000264 22 6 -0.000000064 -0.000001167 -0.000000602 23 6 -0.000000252 -0.000001350 -0.000000674 24 6 -0.000000473 -0.000001098 -0.000000522 25 6 -0.000000320 -0.000000712 -0.000000547 26 6 0.000000001 0.000000571 0.000000240 27 6 -0.000000085 0.000000358 0.000000030 28 6 -0.000000173 0.000000606 0.000000111 29 6 -0.000000003 0.000000961 0.000000362 30 6 0.000000195 0.000001096 0.000000541 31 6 0.000000118 0.000000940 0.000000414 32 1 0.000000976 -0.000001073 0.000000225 33 1 0.000000901 0.000000228 0.000000743 34 1 -0.000000155 -0.000000135 -0.000000143 35 1 -0.000000002 0.000000897 0.000000319 36 1 -0.000000066 0.000000184 0.000000012 37 1 -0.000000000 -0.000000574 -0.000000182 38 1 -0.000000128 -0.000001249 -0.000000532 39 1 -0.000000627 -0.000001224 -0.000000895 40 1 -0.000000490 -0.000000553 -0.000000579 41 1 -0.000000254 0.000000100 -0.000000127 42 1 -0.000000009 0.000001096 0.000000405 43 1 0.000000306 0.000001387 0.000000713 44 1 0.000000593 0.000000431 0.000000553 45 1 0.000000463 0.000000026 0.000000350 46 1 -0.000000690 0.000000530 -0.000000274 47 1 -0.000000699 0.000000984 -0.000000104 48 1 -0.000000576 0.000000981 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000098 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 94 DE= -1.59D-11 DEPred=-6.33D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00255 0.00305 0.00443 0.00797 Eigenvalues --- 0.00909 0.01042 0.01496 0.01553 0.01660 Eigenvalues --- 0.01822 0.01914 0.02058 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02267 0.02276 Eigenvalues --- 0.02298 0.02300 0.02307 0.02353 0.02486 Eigenvalues --- 0.02519 0.02569 0.03019 0.03267 0.04387 Eigenvalues --- 0.04773 0.05021 0.05220 0.05509 0.05545 Eigenvalues --- 0.05620 0.05997 0.06737 0.06996 0.07260 Eigenvalues --- 0.07624 0.08538 0.08558 0.09557 0.12779 Eigenvalues --- 0.15529 0.15812 0.15857 0.15992 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16033 0.16142 0.16325 0.17336 0.17817 Eigenvalues --- 0.18888 0.19528 0.21235 0.22036 0.22309 Eigenvalues --- 0.22694 0.23075 0.23381 0.23527 0.23767 Eigenvalues --- 0.24184 0.24587 0.24845 0.24990 0.25004 Eigenvalues --- 0.25277 0.25728 0.25854 0.26334 0.26875 Eigenvalues --- 0.28014 0.29503 0.29923 0.30358 0.31494 Eigenvalues --- 0.32539 0.33241 0.34138 0.34598 0.34675 Eigenvalues --- 0.34716 0.34963 0.35003 0.35130 0.35523 Eigenvalues --- 0.35551 0.35575 0.35601 0.35652 0.35780 Eigenvalues --- 0.35820 0.35965 0.36045 0.36333 0.36369 Eigenvalues --- 0.39125 0.40634 0.41110 0.42705 0.42807 Eigenvalues --- 0.43339 0.43782 0.46112 0.46301 0.46872 Eigenvalues --- 0.47146 0.47278 0.47603 0.47907 0.48124 Eigenvalues --- 0.48497 0.48744 0.50627 0.52103 0.52416 Eigenvalues --- 0.52820 0.53183 0.54083 0.56371 0.60122 Eigenvalues --- 0.65678 0.67218 1.31331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.58261332D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19350 0.80650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 0.00000 -0.00000 -0.00000 -0.00000 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0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 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=-3.905144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926426 6.673211 2 9 0 -1.990508 10.818682 2.821758 3 9 0 2.366496 9.377844 -0.055836 4 8 0 1.084618 8.418788 4.468692 5 7 0 1.126019 11.196772 5.089686 6 7 0 2.141845 10.917914 5.937932 7 7 0 2.704280 12.620386 4.567926 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768874 4.254770 11.990743 10 6 0 3.060104 11.794848 5.586307 11 6 0 1.482618 12.211055 4.283784 12 6 0 -0.101953 10.427922 5.115417 13 6 0 -0.055169 9.191391 4.179111 14 6 0 -1.350969 8.338841 4.373505 15 6 0 -1.368161 7.117337 3.443820 16 6 0 -1.477976 7.879388 5.803048 17 6 0 -2.193714 7.228978 8.033984 18 6 0 -0.874370 7.013042 7.765466 19 6 0 2.985229 4.722736 11.279108 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114471 6.371694 10.060249 22 6 0 0.818127 5.810360 10.914304 23 6 0 2.013885 5.302234 10.397592 24 6 0 2.264545 5.362478 9.024179 25 6 0 1.322721 5.922986 8.178261 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178334 9.295793 1.965428 28 6 0 1.282410 9.735491 0.657635 29 6 0 0.319158 10.525748 0.057531 30 6 0 -0.792651 10.886028 0.808266 31 6 0 -0.894025 10.445755 2.114493 32 1 0 4.017901 11.846055 6.084961 33 1 0 0.829206 12.615825 3.524556 34 1 0 0.914570 7.975122 5.322580 35 1 0 -2.207736 8.974001 4.140207 36 1 0 -2.743967 7.003263 8.934613 37 1 0 -1.027619 6.782465 10.475261 38 1 0 0.628742 5.771036 11.980545 39 1 0 3.191952 4.968434 8.625188 40 1 0 1.511647 5.964401 7.112851 41 1 0 1.953735 8.678755 2.398041 42 1 0 0.439325 10.848508 -0.969361 43 1 0 -1.581460 11.502770 0.394734 44 1 0 -0.929550 11.081282 4.840442 45 1 0 -0.240737 10.104603 6.146317 46 1 0 -0.485605 6.499242 3.616777 47 1 0 -2.258762 6.512948 3.627397 48 1 0 -1.376614 7.427127 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481311 3.872878 5.596756 2.846848 0.000000 6 N 5.975057 5.176555 6.192539 3.085778 1.352474 7 N 7.665020 5.323183 5.657504 4.504063 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374319 9 N 9.342163 12.661979 13.165585 9.006971 10.139066 10 C 7.252820 5.839890 6.177118 4.068094 2.084469 11 C 6.630500 4.017317 5.257436 3.817576 1.343656 12 C 4.117671 2.996699 5.825612 2.421327 1.449036 13 C 4.045116 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697948 3.804502 5.595101 2.959774 5.056837 16 C 1.734686 4.217846 7.166021 2.939106 4.277231 17 C 1.718449 6.332027 9.531964 4.987425 5.952555 18 C 2.540095 6.337894 8.790237 4.084418 5.353966 19 C 8.187594 11.551851 12.269222 7.978401 9.147609 20 C 3.984893 7.619993 9.491383 4.757911 6.052835 21 C 4.699828 8.700055 10.841001 6.074035 7.037520 22 C 6.072425 9.922752 11.639088 6.958507 7.939421 23 C 6.758344 10.191154 11.225377 6.762270 7.981714 24 C 6.291582 9.292237 9.928758 5.611214 7.128497 25 C 4.977368 7.977308 8.990321 4.477345 6.114802 26 C 5.273271 2.370106 3.620679 2.360342 3.013545 27 C 6.427486 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835446 3.614045 2.349921 4.948086 5.140416 30 C 6.923300 2.343832 3.605760 4.796888 4.701958 31 C 5.609939 1.357046 4.059773 3.683188 3.673741 32 H 8.040561 6.914114 6.821187 4.791935 3.126520 33 H 6.811641 3.416787 5.066260 4.309496 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236970 35 H 2.847219 2.277794 6.220407 3.354960 4.117784 36 H 2.453750 7.245144 10.610544 6.050307 6.880826 37 H 4.423548 8.705992 11.364859 6.574037 7.288942 38 H 6.769143 10.780658 12.684768 7.977866 8.784636 39 H 7.115257 9.734634 9.771615 5.798470 7.453861 40 H 4.919223 7.364958 7.985765 3.632897 5.623132 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867064 4.503062 2.590631 5.991024 6.107772 43 H 7.359315 2.554553 4.506071 5.763337 5.428319 44 H 4.184238 2.295578 6.143221 3.359158 2.073842 45 H 3.537523 3.824173 6.767019 2.722676 2.043850 46 H 4.194058 4.642667 5.468905 2.622216 5.180114 47 H 3.433956 4.388663 6.570148 3.939314 5.960976 48 H 4.592918 3.472677 4.882124 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430864 0.000000 9 N 9.147745 11.234549 7.628360 0.000000 10 C 1.317518 1.358390 5.736865 9.918263 0.000000 11 C 2.200682 1.319373 5.664839 11.310467 2.087643 12 C 2.439519 3.602997 3.364771 10.018045 3.476899 13 C 3.301697 4.418569 2.967519 10.000756 4.296873 14 C 4.615061 5.900379 2.476534 10.045633 5.733448 15 C 5.743268 6.937719 3.180571 10.374647 6.788143 16 C 4.727994 6.441572 1.300600 8.885655 5.997664 17 C 6.066198 8.066672 2.302805 7.749471 7.378408 18 C 5.261697 7.380604 1.381654 6.857168 6.564639 19 C 8.223119 10.367824 6.488264 1.157375 9.079006 20 C 5.635085 7.868855 2.467387 5.383664 6.855789 21 C 6.538545 8.783912 3.729573 4.825820 7.713927 22 C 7.252835 9.497923 4.874484 3.505066 8.320343 23 C 7.172224 9.381738 5.086603 2.591389 8.148440 24 C 6.356324 8.528118 4.254213 3.505784 7.336707 25 C 5.535282 7.732942 2.876032 4.827176 6.649473 26 C 4.024814 4.375999 4.427237 11.338631 4.659349 27 C 4.397774 4.489368 5.188988 11.516499 4.785091 28 C 5.478895 5.063074 6.534932 12.831997 5.629650 29 C 6.168881 5.515431 7.205524 13.915001 6.300060 30 C 5.909802 5.419554 6.682267 13.777840 6.204784 31 C 4.904908 4.867870 5.356779 12.554331 5.432189 32 H 2.098250 2.150949 6.358904 9.621221 1.081043 33 H 3.229598 2.145821 6.159267 12.256639 3.146701 34 H 3.247289 5.034982 1.921900 8.151838 4.388983 35 H 5.092098 6.132453 3.316680 10.937181 6.148050 36 H 6.940875 8.961217 3.345228 7.701379 8.237577 37 H 6.909037 9.105218 4.065545 5.629589 8.107733 38 H 8.080409 10.303804 5.830703 3.487061 9.115049 39 H 6.612139 8.674766 4.894372 3.488426 7.473427 40 H 5.129802 7.225036 2.532081 5.640190 6.222714 41 H 4.192856 4.561597 4.940470 10.718503 4.593378 42 H 7.114358 6.239481 8.278166 14.917358 7.123259 43 H 6.703140 6.085406 7.437890 14.684243 6.970068 44 H 3.265676 3.955734 4.074303 10.945467 4.121023 45 H 2.526182 4.182537 2.756104 9.189931 3.750479 46 H 5.640560 6.967672 3.005580 9.657201 6.670423 47 H 6.641358 7.925729 3.474141 10.553545 7.747653 48 H 6.090947 6.952286 4.187142 11.338861 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390298 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976794 2.526440 1.506924 2.481680 17 C 7.238820 4.809028 4.825400 3.916775 4.665148 18 C 6.685570 4.390990 4.275305 3.672913 4.351015 19 C 10.356994 8.948236 8.923163 8.919987 9.277815 20 C 7.390453 5.362304 5.285301 4.937235 5.489330 21 C 8.367579 6.395663 6.522422 6.143097 6.775312 22 C 9.239818 7.469640 7.586622 7.340316 7.892792 23 C 9.240817 7.658383 7.620763 7.538756 7.942781 24 C 8.365750 6.821838 6.596691 6.599958 6.885963 25 C 7.398130 5.630733 5.345489 5.240337 5.575145 26 C 3.312825 2.515548 1.525465 2.537308 2.998127 27 C 3.737127 3.583752 2.536301 3.621044 3.662779 28 C 4.395164 4.718871 3.806042 4.763717 4.652213 29 C 4.696287 5.076328 4.348339 5.118546 5.092275 30 C 4.360249 4.386168 3.844252 4.417104 4.634694 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222012 6.637349 7.638460 33 H 1.080377 2.860911 3.596848 4.875086 5.921851 34 H 4.398284 2.663168 1.930602 2.483083 3.078376 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161822 5.770163 5.884924 4.952567 5.661683 37 H 8.608442 6.547835 6.811026 6.305417 7.047642 38 H 10.071896 8.327695 8.545697 8.269216 8.869939 39 H 8.615403 7.278346 6.938643 7.076340 7.229038 40 H 6.857489 5.149414 4.634135 4.619150 4.804617 41 H 4.031764 3.830087 2.733258 3.865108 3.816631 42 H 5.526349 6.123266 5.431144 6.168452 6.055147 43 H 5.001495 5.062517 4.689727 5.088633 5.345507 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176762 2.737406 4.183101 46 H 6.078126 4.222279 2.783731 2.169243 1.091266 47 H 6.848153 4.710950 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289555 6.767928 27 C 4.877449 7.243604 6.562392 10.531968 7.378782 28 C 6.127000 8.530919 7.911049 11.867729 8.756124 29 C 6.576007 8.989273 8.554290 12.911493 9.549887 30 C 5.870042 8.218759 7.962998 12.723878 9.093441 31 C 4.531299 6.861284 6.611914 11.480057 7.764792 32 H 6.783700 7.981245 7.079297 8.876218 7.159748 33 H 5.740074 7.647948 7.230399 11.273081 8.084905 34 H 2.442190 4.191644 3.177043 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742076 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291425 9.776881 6.921494 42 H 7.639191 10.054557 9.629839 13.929526 10.619716 43 H 6.510719 8.774867 8.659406 13.612240 9.864806 44 H 3.388141 5.161111 5.010926 9.859666 6.123435 45 H 2.569080 3.955581 3.546954 8.106595 4.479214 46 H 2.769365 4.791854 4.198422 8.597323 5.102289 47 H 2.685190 4.464856 4.392067 9.447379 5.587827 48 H 3.436920 5.698826 5.407267 10.257775 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071564 9.026777 7.926123 6.719314 27 C 8.703322 9.610430 9.367393 8.153330 7.070782 28 C 10.083430 10.991882 10.726397 9.491412 8.431882 29 C 10.839675 11.847083 11.707863 10.528279 9.388227 30 C 10.316895 11.423179 11.445985 10.361336 9.133642 31 C 8.963298 10.092325 10.174550 9.141118 7.882809 32 H 7.927676 8.366046 8.089281 7.331442 6.835836 33 H 9.088178 10.046036 10.105974 9.215048 8.166677 34 H 5.106409 5.996905 5.840255 4.727598 3.540164 35 H 6.797106 8.065535 8.393975 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264952 9.057816 8.683163 7.416199 6.434546 42 H 11.916410 12.913091 12.745510 11.545510 10.426895 43 H 11.040931 12.199299 12.305702 11.267753 10.007574 44 H 7.077496 8.229750 8.540674 7.772427 6.543834 45 H 5.410121 6.503492 6.798486 6.086566 4.905009 46 H 6.455411 7.445010 7.325280 6.172159 4.940571 47 H 6.782295 7.941026 8.096721 7.135065 5.821120 48 H 7.837366 8.942393 8.944930 7.837946 6.554829 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628191 5.615829 6.433760 7.194013 7.204622 33 H 3.163576 3.684479 4.089127 4.080298 3.605669 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762430 4.037163 4.988917 5.045925 4.093916 36 H 7.308989 8.319235 9.601309 10.029617 9.215259 37 H 8.331962 9.143320 10.509157 11.151460 10.504533 38 H 10.046888 10.631488 12.014678 12.839836 12.369451 39 H 8.150188 8.193479 9.479087 10.608555 10.582970 40 H 5.905606 6.140458 7.479538 8.485603 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319657 3.649156 4.728182 5.434025 5.217845 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672065 3.194741 3.927615 4.237057 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469349 0.000000 33 H 3.109181 4.161250 0.000000 34 H 4.434734 5.019563 4.977580 0.000000 35 H 2.827616 7.126663 4.781728 3.484905 0.000000 36 H 7.860475 8.791815 8.575379 5.232226 5.211303 37 H 9.129073 8.388799 9.262191 5.634239 6.806497 38 H 11.023194 9.118672 10.880950 7.019131 8.931713 39 H 9.438506 7.378118 9.491133 5.013369 8.081847 40 H 7.131155 6.475471 7.588348 2.757639 5.632771 41 H 3.363394 5.280715 4.246660 3.182434 4.521078 42 H 3.383813 7.972751 4.844658 6.933305 6.052140 43 H 2.132467 7.990580 4.104386 6.554245 4.562396 44 H 2.799278 5.158583 2.679478 3.644374 2.562171 45 H 4.098631 4.601350 3.784791 2.558899 3.028502 46 H 4.242480 7.413630 6.256982 2.654896 3.060090 47 H 4.429261 8.595241 6.840412 3.883508 2.514431 48 H 3.070034 7.888277 5.749646 3.755766 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950895 2.470332 0.000000 41 H 8.222070 8.816227 10.101229 7.353708 5.458259 42 H 11.090895 12.233724 13.911027 11.584800 9.504027 43 H 9.722474 11.144731 13.113687 11.542243 9.239801 44 H 6.056779 7.088062 9.033718 8.287218 6.107843 45 H 4.864058 5.513214 7.319427 6.656455 4.598511 46 H 5.799449 6.885694 8.469041 6.399373 4.061724 47 H 5.351857 6.962873 8.869228 7.554716 5.163843 48 H 6.692000 8.110933 9.929673 8.105602 5.719785 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770218 0.000000 46 H 3.490841 6.387822 6.051261 4.763353 4.411027 47 H 4.893584 6.870730 5.983909 4.909986 4.828806 48 H 3.557779 5.132191 4.545766 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597555966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 727 42. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000057 0.000000632 0.000000180 2 9 0.000000338 0.000001059 0.000000622 3 9 -0.000000343 0.000000456 -0.000000020 4 8 -0.000000163 0.000000025 -0.000000062 5 7 0.000000710 -0.000000165 0.000000334 6 7 0.000000619 -0.000000495 0.000000265 7 7 0.000000928 -0.000000502 0.000000432 8 7 -0.000000134 -0.000000028 -0.000000066 9 7 -0.000000482 -0.000002031 -0.000001073 10 6 0.000000841 -0.000000763 0.000000352 11 6 0.000000902 0.000000011 0.000000579 12 6 0.000000426 0.000000111 0.000000371 13 6 0.000000100 0.000000366 0.000000090 14 6 -0.000000171 0.000000559 0.000000154 15 6 -0.000000496 0.000000817 -0.000000071 16 6 -0.000000324 0.000000487 0.000000012 17 6 -0.000000132 0.000000224 0.000000046 18 6 -0.000000125 -0.000000092 -0.000000236 19 6 -0.000000443 -0.000001691 -0.000000923 20 6 -0.000000224 -0.000000519 -0.000000301 21 6 -0.000000118 -0.000000690 -0.000000375 22 6 -0.000000129 -0.000001100 -0.000000536 23 6 -0.000000370 -0.000001297 -0.000000716 24 6 -0.000000474 -0.000001132 -0.000000692 25 6 -0.000000439 -0.000000718 -0.000000540 26 6 0.000000004 0.000000537 0.000000236 27 6 -0.000000162 0.000000409 0.000000059 28 6 -0.000000067 0.000000558 0.000000101 29 6 -0.000000015 0.000000959 0.000000359 30 6 0.000000154 0.000001109 0.000000516 31 6 0.000000205 0.000000885 0.000000490 32 1 0.000000931 -0.000001054 0.000000232 33 1 0.000000868 0.000000189 0.000000674 34 1 -0.000000142 -0.000000143 -0.000000147 35 1 -0.000000010 0.000000879 0.000000307 36 1 -0.000000062 0.000000189 0.000000025 37 1 0.000000020 -0.000000521 -0.000000183 38 1 -0.000000086 -0.000001221 -0.000000516 39 1 -0.000000628 -0.000001287 -0.000000882 40 1 -0.000000519 -0.000000584 -0.000000569 41 1 -0.000000243 0.000000115 -0.000000129 42 1 -0.000000007 0.000001098 0.000000390 43 1 0.000000296 0.000001381 0.000000695 44 1 0.000000599 0.000000450 0.000000575 45 1 0.000000510 0.000000024 0.000000343 46 1 -0.000000717 0.000000532 -0.000000285 47 1 -0.000000712 0.000000981 -0.000000103 48 1 -0.000000574 0.000000988 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 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= 1.96D-11 DEPred=-3.91D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00280 0.00317 0.00439 0.00748 Eigenvalues --- 0.00895 0.01026 0.01457 0.01566 0.01649 Eigenvalues --- 0.01822 0.01913 0.02066 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02296 0.02298 0.02308 0.02346 0.02501 Eigenvalues --- 0.02517 0.02562 0.03015 0.03258 0.04386 Eigenvalues --- 0.04763 0.04958 0.05200 0.05497 0.05532 Eigenvalues --- 0.05620 0.06006 0.06724 0.06897 0.07138 Eigenvalues --- 0.07360 0.08481 0.08550 0.09548 0.12804 Eigenvalues --- 0.15336 0.15736 0.15837 0.15988 0.15996 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16032 0.16141 0.16294 0.17277 0.17573 Eigenvalues --- 0.18894 0.19483 0.21242 0.22034 0.22227 Eigenvalues --- 0.22864 0.23160 0.23279 0.23469 0.23765 Eigenvalues --- 0.24174 0.24600 0.24848 0.24992 0.25006 Eigenvalues --- 0.25280 0.25728 0.25845 0.26213 0.26656 Eigenvalues --- 0.27971 0.29495 0.29821 0.30313 0.31280 Eigenvalues --- 0.32459 0.33248 0.34125 0.34585 0.34652 Eigenvalues --- 0.34713 0.34937 0.34964 0.35138 0.35522 Eigenvalues --- 0.35546 0.35572 0.35598 0.35621 0.35784 Eigenvalues --- 0.35818 0.35961 0.36035 0.36327 0.36341 Eigenvalues --- 0.38977 0.40513 0.41201 0.42670 0.42786 Eigenvalues --- 0.43243 0.43626 0.46091 0.46178 0.46884 Eigenvalues --- 0.47116 0.47270 0.47605 0.47885 0.48112 Eigenvalues --- 0.48474 0.48720 0.50487 0.52003 0.52394 Eigenvalues --- 0.52740 0.53201 0.54097 0.56282 0.60041 Eigenvalues --- 0.65033 0.67191 1.31257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.17145952D-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= 2.42814132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 0.00000 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-3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D30 0.92557 -0.00000 0.00000 -0.00000 -0.00000 0.92556 D31 3.04082 0.00000 0.00000 -0.00000 -0.00000 3.04082 D32 -1.12381 -0.00000 0.00000 -0.00000 -0.00000 -1.12381 D33 3.05158 -0.00000 0.00000 -0.00000 -0.00000 3.05158 D34 -1.11635 0.00000 0.00000 -0.00000 -0.00000 -1.11635 D35 1.00220 -0.00000 0.00000 -0.00000 -0.00000 1.00220 D36 -1.14127 0.00000 0.00000 0.00000 0.00000 -1.14127 D37 0.97399 0.00000 0.00000 0.00000 0.00000 0.97399 D38 3.09254 0.00000 0.00000 0.00000 0.00000 3.09254 D39 -1.05446 -0.00000 0.00000 0.00000 0.00000 -1.05446 D40 1.07541 -0.00000 0.00000 0.00000 0.00000 1.07541 D41 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D42 3.11901 -0.00000 0.00000 0.00000 0.00000 3.11901 D43 -1.03430 -0.00000 0.00000 0.00000 0.00000 -1.03430 D44 1.03111 0.00000 0.00000 0.00000 0.00000 1.03111 D45 1.00886 -0.00000 0.00000 0.00000 0.00000 1.00886 D46 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D47 -1.07904 0.00000 0.00000 0.00000 0.00000 -1.07904 D48 -0.01030 0.00000 0.00000 0.00000 0.00000 -0.01030 D49 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D50 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 D51 -1.05854 -0.00000 0.00000 0.00000 0.00000 -1.05854 D52 -2.10686 0.00000 0.00000 0.00000 0.00000 -2.10686 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00339 0.00000 0.00000 0.00000 0.00000 1.00340 D55 3.09753 0.00000 0.00000 0.00000 0.00000 3.09753 D56 -1.09500 -0.00000 0.00000 0.00000 0.00000 -1.09500 D57 -1.14062 0.00000 0.00000 0.00000 0.00000 -1.14062 D58 0.95351 0.00000 0.00000 0.00000 0.00000 0.95351 D59 3.04417 0.00000 0.00000 0.00000 0.00000 3.04417 D60 3.08000 -0.00000 0.00000 0.00000 0.00000 3.08000 D61 -1.10905 -0.00000 0.00000 0.00000 0.00000 -1.10905 D62 0.98161 -0.00000 0.00000 0.00000 0.00000 0.98161 D63 2.38640 -0.00000 0.00000 -0.00001 -0.00001 2.38640 D64 -0.78647 -0.00000 0.00000 -0.00000 -0.00000 -0.78647 D65 -1.74397 -0.00000 0.00000 -0.00001 -0.00001 -1.74397 D66 1.36635 -0.00000 0.00000 -0.00001 -0.00001 1.36634 D67 0.32568 -0.00000 0.00000 -0.00001 -0.00001 0.32567 D68 -2.84720 -0.00000 0.00000 -0.00000 -0.00000 -2.84720 D69 -0.01248 0.00000 0.00000 0.00000 0.00000 -0.01248 D70 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D71 3.10681 0.00000 0.00000 -0.00000 -0.00000 3.10681 D72 -0.02171 -0.00000 0.00000 -0.00000 -0.00000 -0.02171 D73 2.84430 0.00000 0.00000 -0.00000 -0.00000 2.84430 D74 -0.29905 0.00000 0.00000 -0.00000 -0.00000 -0.29905 D75 -0.31102 0.00000 0.00000 -0.00000 -0.00000 -0.31102 D76 2.82881 0.00000 0.00000 -0.00000 -0.00000 2.82881 D77 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D78 -0.02974 -0.00000 0.00000 -0.00000 -0.00000 -0.02974 D79 -0.01035 0.00000 0.00000 -0.00000 -0.00000 -0.01035 D80 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D81 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D82 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D83 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D84 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D85 0.00657 -0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D87 -3.11759 0.00000 0.00000 0.00000 0.00000 -3.11759 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00604 -0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13210 -0.00000 0.00000 0.00000 0.00000 -3.13210 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D97 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 0.00000 0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 -0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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=-7.577488D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926433 6.673213 2 9 0 -1.990510 10.818679 2.821756 3 9 0 2.366498 9.377846 -0.055835 4 8 0 1.084618 8.418791 4.468694 5 7 0 1.126016 11.196775 5.089686 6 7 0 2.141838 10.917921 5.937937 7 7 0 2.704279 12.620386 4.567926 8 7 0 -0.492100 7.381577 6.489919 9 7 0 3.768873 4.254762 11.990739 10 6 0 3.060099 11.794853 5.586311 11 6 0 1.482618 12.211055 4.283781 12 6 0 -0.101956 10.427924 5.115416 13 6 0 -0.055170 9.191392 4.179111 14 6 0 -1.350968 8.338840 4.373505 15 6 0 -1.368157 7.117335 3.443821 16 6 0 -1.477976 7.879389 5.803048 17 6 0 -2.193712 7.228984 8.033986 18 6 0 -0.874369 7.013044 7.765466 19 6 0 2.985228 4.722730 11.279105 20 6 0 0.121157 6.430270 8.682390 21 6 0 -0.114467 6.371699 10.060249 22 6 0 0.818130 5.810363 10.914304 23 6 0 2.013884 5.302230 10.397590 24 6 0 2.264541 5.362469 9.024176 25 6 0 1.322718 5.922979 8.178259 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178334 9.295794 1.965429 28 6 0 1.282411 9.735491 0.657635 29 6 0 0.319159 10.525747 0.057531 30 6 0 -0.792652 10.886026 0.808265 31 6 0 -0.894026 10.445753 2.114492 32 1 0 4.017895 11.846063 6.084968 33 1 0 0.829208 12.615821 3.524550 34 1 0 0.914571 7.975124 5.322581 35 1 0 -2.207736 8.973998 4.140205 36 1 0 -2.743964 7.003272 8.934616 37 1 0 -1.027613 6.782475 10.475262 38 1 0 0.628747 5.771042 11.980545 39 1 0 3.191946 4.968420 8.625184 40 1 0 1.511641 5.964391 7.112849 41 1 0 1.953736 8.678758 2.398043 42 1 0 0.439326 10.848506 -0.969362 43 1 0 -1.581461 11.502766 0.394732 44 1 0 -0.929553 11.081283 4.840441 45 1 0 -0.240740 10.104605 6.146316 46 1 0 -0.485600 6.499241 3.616781 47 1 0 -2.258757 6.512945 3.627397 48 1 0 -1.376609 7.427124 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916678 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481305 3.872879 5.596756 2.846846 0.000000 6 N 5.975049 5.176557 6.192544 3.085780 1.352474 7 N 7.665014 5.323185 5.657502 4.504059 2.188566 8 N 2.551392 5.245410 7.416439 2.765358 4.374321 9 N 9.342163 12.661980 13.165583 9.006971 10.139071 10 C 7.252813 5.839891 6.177121 4.068093 2.084469 11 C 6.630496 4.017318 5.257431 3.817572 1.343656 12 C 4.117666 2.996699 5.825612 2.421326 1.449036 13 C 4.045113 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849175 15 C 3.697951 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277230 17 C 1.718449 6.332025 9.531963 4.987424 5.952550 18 C 2.540095 6.337894 8.790237 4.084417 5.353965 19 C 8.187594 11.551853 12.269221 7.978401 9.147613 20 C 3.984893 7.619994 9.491382 4.757910 6.052837 21 C 4.699828 8.700055 10.840999 6.074033 7.037517 22 C 6.072425 9.922752 11.639085 6.958505 7.939420 23 C 6.758344 10.191155 11.225376 6.762270 7.981717 24 C 6.291582 9.292239 9.928759 5.611216 7.128505 25 C 4.977368 7.977310 8.990321 4.477347 6.114809 26 C 5.273269 2.370106 3.620679 2.360342 3.013545 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140417 30 C 6.923299 2.343832 3.605760 4.796888 4.701959 31 C 5.609937 1.357046 4.059773 3.683188 3.673742 32 H 8.040553 6.914116 6.821193 4.791935 3.126520 33 H 6.811638 3.416789 5.066251 4.309490 2.133411 34 H 4.120413 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277794 6.220407 3.354960 4.117785 36 H 2.453750 7.245142 10.610543 6.050305 6.880820 37 H 4.423549 8.705990 11.364855 6.574033 7.288936 38 H 6.769143 10.780657 12.684765 7.977863 8.784634 39 H 7.115256 9.734637 9.771616 5.798474 7.453872 40 H 4.919223 7.364961 7.985767 3.632903 5.623142 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590631 5.991024 6.107773 43 H 7.359313 2.554553 4.506071 5.763337 5.428320 44 H 4.184232 2.295578 6.143221 3.359158 2.073843 45 H 3.537517 3.824173 6.767019 2.722675 2.043850 46 H 4.194062 4.642668 5.468906 2.622216 5.180113 47 H 3.433962 4.388663 6.570147 3.939314 5.960976 48 H 4.592921 3.472678 4.882123 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430864 0.000000 9 N 9.147750 11.234553 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918267 0.000000 11 C 2.200682 1.319373 5.664840 11.310471 2.087643 12 C 2.439518 3.602997 3.364773 10.018049 3.476899 13 C 3.301699 4.418567 2.967519 10.000757 4.296873 14 C 4.615062 5.900378 2.476533 10.045632 5.733449 15 C 5.743269 6.937717 3.180568 10.374642 6.788143 16 C 4.727993 6.441571 1.300600 8.885655 5.997662 17 C 6.066191 8.066667 2.302805 7.749471 7.378401 18 C 5.261695 7.380602 1.381654 6.857168 6.564637 19 C 8.223124 10.367827 6.488264 1.157375 9.079010 20 C 5.635085 7.868855 2.467387 5.383664 6.855789 21 C 6.538540 8.783908 3.729573 4.825820 7.713922 22 C 7.252832 9.497920 4.874484 3.505066 8.320339 23 C 7.172228 9.381740 5.086603 2.591389 8.148443 24 C 6.356333 8.528125 4.254213 3.505784 7.336716 25 C 5.535290 7.732948 2.876032 4.827176 6.649480 26 C 4.024817 4.375998 4.427237 11.338632 4.659351 27 C 4.397779 4.489366 5.188987 11.516498 4.785094 28 C 5.478900 5.063072 6.534932 12.831996 5.629653 29 C 6.168885 5.515431 7.205523 13.915001 6.300064 30 C 5.909805 5.419555 6.682267 13.777841 6.204787 31 C 4.904911 4.867870 5.356779 12.554332 5.432191 32 H 2.098250 2.150949 6.358905 9.621226 1.081043 33 H 3.229598 2.145821 6.159268 12.256643 3.146701 34 H 3.247292 5.034980 1.921900 8.151839 4.388983 35 H 5.092099 6.132453 3.316681 10.937181 6.148051 36 H 6.940866 8.961211 3.345228 7.701379 8.237569 37 H 6.909026 9.105210 4.065545 5.629590 8.107722 38 H 8.080403 10.303799 5.830703 3.487061 9.115042 39 H 6.612154 8.674777 4.894372 3.488425 7.473441 40 H 5.129817 7.225046 2.532081 5.640190 6.222727 41 H 4.192861 4.561594 4.940470 10.718502 4.593380 42 H 7.114362 6.239481 8.278165 14.917357 7.123263 43 H 6.703143 6.085408 7.437891 14.684244 6.970071 44 H 3.265675 3.955735 4.074305 10.945472 4.121023 45 H 2.526180 4.182536 2.756107 9.189936 3.750477 46 H 5.640561 6.967670 3.005576 9.657195 6.670423 47 H 6.641359 7.925728 3.474138 10.553540 7.747653 48 H 6.090949 6.952284 4.187139 11.338856 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976793 2.526440 1.506924 2.481680 17 C 7.238817 4.809024 4.825398 3.916775 4.665150 18 C 6.685570 4.390990 4.275305 3.672912 4.351014 19 C 10.356998 8.948240 8.923164 8.919986 9.277810 20 C 7.390454 5.362306 5.285301 4.937235 5.489328 21 C 8.367577 6.395662 6.522420 6.143097 6.775310 22 C 9.239818 7.469640 7.586621 7.340315 7.892790 23 C 9.240821 7.658386 7.620764 7.538756 7.942777 24 C 8.365757 6.821844 6.596694 6.599958 6.885958 25 C 7.398136 5.630739 5.345491 5.240337 5.575140 26 C 3.312823 2.515548 1.525465 2.537308 2.998127 27 C 3.737123 3.583752 2.536301 3.621044 3.662779 28 C 4.395160 4.718871 3.806042 4.763717 4.652213 29 C 4.696285 5.076328 4.348339 5.118546 5.092276 30 C 4.360249 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222013 6.637349 7.638460 33 H 1.080377 2.860912 3.596845 4.875085 5.921848 34 H 4.398283 2.663169 1.930602 2.483082 3.078373 35 H 4.910994 2.738476 2.163866 1.091745 2.153379 36 H 8.161817 5.770159 5.884922 4.952567 5.661685 37 H 8.608436 6.547831 6.811023 6.305416 7.047642 38 H 10.071893 8.327693 8.545695 8.269215 8.869937 39 H 8.615413 7.278355 6.938647 7.076339 7.229031 40 H 6.857498 5.149423 4.634139 4.619149 4.804610 41 H 4.031759 3.830087 2.733258 3.865108 3.816630 42 H 5.526347 6.123266 5.431144 6.168451 6.055148 43 H 5.001495 5.062517 4.689727 5.088633 5.345508 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183101 46 H 6.078124 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762256 10.289556 6.767928 27 C 4.877449 7.243603 6.562391 10.531967 7.378782 28 C 6.126999 8.530918 7.911048 11.867728 8.756123 29 C 6.576007 8.989272 8.554289 12.911493 9.549887 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783699 7.981237 7.079293 8.876222 7.159747 33 H 5.740073 7.647946 7.230399 11.273085 8.084906 34 H 2.442190 4.191642 3.177042 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742077 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784257 4.022105 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291424 9.776880 6.921493 42 H 7.639190 10.054556 9.629838 13.929525 10.619715 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388141 5.161108 5.010926 9.859670 6.123437 45 H 2.569079 3.955577 3.546954 8.106600 4.479216 46 H 2.769365 4.791855 4.198420 8.597316 5.102285 47 H 2.685191 4.464860 4.392066 9.447374 5.587825 48 H 3.436920 5.698827 5.407265 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071563 9.026778 7.926125 6.719316 27 C 8.703320 9.610428 9.367392 8.153331 7.070784 28 C 10.083427 10.991880 10.726396 9.491413 8.431883 29 C 10.839673 11.847081 11.707863 10.528280 9.388228 30 C 10.316894 11.423178 11.445985 10.361338 9.133643 31 C 8.963297 10.092324 10.174551 9.141120 7.882811 32 H 7.927669 8.366041 8.089284 7.331452 6.835844 33 H 9.088177 10.046036 10.105977 9.215053 8.166682 34 H 5.106407 5.996904 5.840255 4.727600 3.540167 35 H 6.797106 8.065536 8.393976 7.543049 6.170794 36 H 2.929196 4.246259 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683162 7.416200 6.434547 42 H 11.916409 12.913089 12.745509 11.545511 10.426896 43 H 11.040930 12.199298 12.305703 11.267755 10.007575 44 H 7.077495 8.229751 8.540678 7.772433 6.543840 45 H 5.410120 6.503493 6.798490 6.086573 4.905016 46 H 6.455408 7.445005 7.325274 6.172152 4.940564 47 H 6.782294 7.941024 8.096716 7.135058 5.821114 48 H 7.837365 8.942390 8.944925 7.837940 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628194 5.615833 6.433765 7.194018 7.204626 33 H 3.163571 3.684471 4.089119 4.080292 3.605665 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308987 8.319234 9.601309 10.029616 9.215258 37 H 8.331959 9.143316 10.509153 11.151457 10.504531 38 H 10.046886 10.631485 12.014675 12.839834 12.369450 39 H 8.150191 8.193481 9.479089 10.608557 10.582973 40 H 5.905609 6.140461 7.479540 8.485605 8.323463 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974347 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649157 4.728183 5.434027 5.217847 47 H 4.008035 4.724403 5.634196 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469352 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019564 4.977577 0.000000 35 H 2.827616 7.126664 4.781729 3.484905 0.000000 36 H 7.860473 8.791806 8.575376 5.232224 5.211303 37 H 9.129071 8.388787 9.262187 5.634236 6.806498 38 H 11.023193 9.118663 10.880949 7.019129 8.931713 39 H 9.438510 7.378134 9.491141 5.013372 8.081848 40 H 7.131158 6.475485 7.588355 2.757644 5.632771 41 H 3.363394 5.280718 4.246651 3.182434 4.521078 42 H 3.383813 7.972757 4.844652 6.933305 6.052139 43 H 2.132467 7.990584 4.104385 6.554245 4.562396 44 H 2.799278 5.158583 2.679481 3.644375 2.562173 45 H 4.098631 4.601349 3.784793 2.558900 3.028503 46 H 4.242481 7.413631 6.256978 2.654894 3.060090 47 H 4.429262 8.595241 6.840410 3.883507 2.514430 48 H 3.070035 7.888278 5.749642 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282627 4.951592 4.297981 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816223 10.101225 7.353711 5.458262 42 H 11.090894 12.233721 13.911025 11.584802 9.504029 43 H 9.722473 11.144729 13.113686 11.542246 9.239804 44 H 6.056775 7.088058 9.033717 8.287227 6.107851 45 H 4.864053 5.513210 7.319426 6.656464 4.598521 46 H 5.799451 6.885693 8.469038 6.399365 4.061715 47 H 5.351861 6.962874 8.869227 7.554707 5.163834 48 H 6.692002 8.110933 9.929671 8.105595 5.719778 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973426 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490842 6.387824 6.051262 4.763354 4.411027 47 H 4.893583 6.870730 5.983910 4.909987 4.828806 48 H 3.557778 5.132191 4.545767 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598226541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2656 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2363 1278. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000007 0.000000600 0.000000171 2 9 0.000000327 0.000001074 0.000000636 3 9 -0.000000306 0.000000435 -0.000000052 4 8 -0.000000137 -0.000000019 -0.000000090 5 7 0.000000592 -0.000000180 0.000000496 6 7 0.000000785 -0.000000634 0.000000160 7 7 0.000000953 -0.000000423 0.000000597 8 7 -0.000000191 0.000000067 -0.000000109 9 7 -0.000000455 -0.000002032 -0.000001043 10 6 0.000000808 -0.000000720 0.000000269 11 6 0.000000927 -0.000000014 0.000000468 12 6 0.000000388 0.000000130 0.000000375 13 6 0.000000061 0.000000356 0.000000111 14 6 -0.000000123 0.000000644 0.000000155 15 6 -0.000000545 0.000000797 -0.000000084 16 6 -0.000000186 0.000000440 0.000000040 17 6 -0.000000082 0.000000179 0.000000013 18 6 -0.000000145 -0.000000109 -0.000000106 19 6 -0.000000491 -0.000001672 -0.000000976 20 6 -0.000000240 -0.000000505 -0.000000383 21 6 -0.000000117 -0.000000729 -0.000000338 22 6 -0.000000167 -0.000001112 -0.000000533 23 6 -0.000000341 -0.000001307 -0.000000701 24 6 -0.000000471 -0.000001094 -0.000000695 25 6 -0.000000429 -0.000000692 -0.000000535 26 6 0.000000042 0.000000545 0.000000212 27 6 -0.000000193 0.000000402 0.000000083 28 6 -0.000000123 0.000000574 0.000000139 29 6 0.000000013 0.000000954 0.000000334 30 6 0.000000141 0.000001125 0.000000534 31 6 0.000000251 0.000000857 0.000000478 32 1 0.000000910 -0.000001076 0.000000215 33 1 0.000000838 0.000000228 0.000000669 34 1 -0.000000153 -0.000000129 -0.000000152 35 1 -0.000000004 0.000000886 0.000000315 36 1 -0.000000079 0.000000177 0.000000026 37 1 0.000000006 -0.000000554 -0.000000175 38 1 -0.000000105 -0.000001239 -0.000000524 39 1 -0.000000608 -0.000001258 -0.000000890 40 1 -0.000000493 -0.000000572 -0.000000559 41 1 -0.000000255 0.000000113 -0.000000139 42 1 -0.000000008 0.000001102 0.000000388 43 1 0.000000291 0.000001394 0.000000699 44 1 0.000000612 0.000000449 0.000000571 45 1 0.000000482 0.000000034 0.000000330 46 1 -0.000000706 0.000000537 -0.000000279 47 1 -0.000000696 0.000000990 -0.000000104 48 1 -0.000000575 0.000000979 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000060 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 Trust test= 0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00252 0.00305 0.00441 0.00781 Eigenvalues --- 0.00905 0.01034 0.01482 0.01555 0.01653 Eigenvalues --- 0.01822 0.01912 0.02056 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02298 0.02307 0.02349 0.02489 Eigenvalues --- 0.02517 0.02565 0.03015 0.03265 0.04394 Eigenvalues --- 0.04768 0.04988 0.05210 0.05498 0.05540 Eigenvalues --- 0.05615 0.06002 0.06734 0.06982 0.07291 Eigenvalues --- 0.07529 0.08533 0.08546 0.09555 0.12784 Eigenvalues --- 0.15416 0.15794 0.15849 0.15992 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16032 0.16147 0.16279 0.17327 0.17702 Eigenvalues --- 0.18881 0.19507 0.21271 0.22035 0.22302 Eigenvalues --- 0.22776 0.23098 0.23361 0.23489 0.23774 Eigenvalues --- 0.24183 0.24595 0.24852 0.24993 0.25005 Eigenvalues --- 0.25271 0.25718 0.25859 0.26354 0.27057 Eigenvalues --- 0.28065 0.29520 0.29906 0.30357 0.31409 Eigenvalues --- 0.32505 0.33276 0.34117 0.34589 0.34662 Eigenvalues --- 0.34719 0.34957 0.34997 0.35139 0.35524 Eigenvalues --- 0.35548 0.35575 0.35598 0.35621 0.35797 Eigenvalues --- 0.35820 0.35968 0.36054 0.36333 0.36359 Eigenvalues --- 0.39077 0.40603 0.41170 0.42679 0.42803 Eigenvalues --- 0.43340 0.43641 0.46105 0.46315 0.46880 Eigenvalues --- 0.47119 0.47271 0.47608 0.47921 0.48118 Eigenvalues --- 0.48538 0.48772 0.50304 0.51858 0.52409 Eigenvalues --- 0.52773 0.53203 0.54073 0.56370 0.60090 Eigenvalues --- 0.65235 0.67250 1.31389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.98038740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82579638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57682 R30 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00001 -0.00001 1.86311 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00001 0.00001 2.11294 A5 2.26021 0.00000 0.00000 -0.00001 -0.00001 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00001 0.00001 1.85696 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00001 0.00001 1.93277 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89015 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00001 -0.00001 2.14179 A41 2.15773 0.00000 0.00000 0.00001 0.00001 2.15774 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24528 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00001 -0.00001 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11446 D5 1.26882 0.00000 0.00000 -0.00004 -0.00004 1.26879 D6 -0.83884 -0.00000 0.00000 -0.00004 -0.00004 -0.83888 D7 -2.93754 0.00000 0.00000 -0.00004 -0.00004 -2.93757 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11798 -0.00000 0.00000 0.00001 0.00001 3.11800 D10 -0.00161 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.805068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977919 7.926331 6.673175 2 9 0 -1.990482 10.818726 2.821794 3 9 0 2.366454 9.377815 -0.055867 4 8 0 1.084607 8.418741 4.468664 5 7 0 1.126068 11.196729 5.089683 6 7 0 2.141926 10.917826 5.937875 7 7 0 2.704314 12.620364 4.567931 8 7 0 -0.492104 7.381591 6.489924 9 7 0 3.768893 4.254893 11.990796 10 6 0 3.060173 11.794776 5.586258 11 6 0 1.482639 12.211053 4.283817 12 6 0 -0.101913 10.427896 5.115428 13 6 0 -0.055166 9.191373 4.179107 14 6 0 -1.350981 8.338851 4.373505 15 6 0 -1.368216 7.117362 3.443799 16 6 0 -1.477986 7.879374 5.803041 17 6 0 -2.193743 7.228888 8.033950 18 6 0 -0.874385 7.013014 7.765456 19 6 0 2.985242 4.722832 11.279149 20 6 0 0.121149 6.430271 8.682392 21 6 0 -0.114524 6.371625 10.060240 22 6 0 0.818080 5.810322 10.914308 23 6 0 2.013892 5.302297 10.397620 24 6 0 2.264597 5.362611 9.024219 25 6 0 1.322765 5.923087 8.178287 26 6 0 0.069150 9.649631 2.729421 27 6 0 1.178314 9.295772 1.965411 28 6 0 1.282385 9.735481 0.657620 29 6 0 0.319144 10.525766 0.057536 30 6 0 -0.792648 10.886065 0.808288 31 6 0 -0.894016 10.445781 2.114512 32 1 0 4.017991 11.845953 6.084877 33 1 0 0.829197 12.615862 3.524636 34 1 0 0.914569 7.975094 5.322563 35 1 0 -2.207737 8.974035 4.140229 36 1 0 -2.744006 7.003137 8.934563 37 1 0 -1.027716 6.782317 10.475235 38 1 0 0.628658 5.770943 11.980540 39 1 0 3.192046 4.968647 8.625246 40 1 0 1.511729 5.964554 7.112886 41 1 0 1.953705 8.678712 2.398009 42 1 0 0.439307 10.848534 -0.969354 43 1 0 -1.581447 11.502830 0.394773 44 1 0 -0.929504 11.081271 4.840474 45 1 0 -0.240688 10.104566 6.146326 46 1 0 -0.485669 6.499247 3.616732 47 1 0 -2.258826 6.512989 3.627381 48 1 0 -1.376681 7.427171 2.397507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916718 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648274 4.234181 4.799410 0.000000 5 N 5.481392 3.872866 5.596757 2.846858 0.000000 6 N 5.975159 5.176541 6.192494 3.085762 1.352473 7 N 7.665101 5.323158 5.657542 4.504103 2.188566 8 N 2.551392 5.245400 7.416444 2.765355 4.374293 9 N 9.342164 12.661947 13.165609 9.006969 10.138983 10 C 7.252918 5.839868 6.177097 4.068107 2.084469 11 C 6.630569 4.017295 5.257492 3.817621 1.343657 12 C 4.117744 2.996698 5.825615 2.421330 1.449036 13 C 4.045145 2.869848 4.882008 1.407084 2.499183 14 C 2.847031 2.994420 5.875210 2.438755 3.849175 15 C 3.697898 3.804498 5.595093 2.959776 5.056839 16 C 1.734687 4.217853 7.166020 2.939109 4.277245 17 C 1.718449 6.332047 9.531968 4.987443 5.952614 18 C 2.540095 6.337895 8.790245 4.084428 5.353975 19 C 8.187594 11.551823 12.269244 7.978399 9.147533 20 C 3.984893 7.619983 9.491395 4.757916 6.052813 21 C 4.699824 8.700059 10.841035 6.074069 7.037552 22 C 6.072422 9.922747 11.639124 6.958535 7.939426 23 C 6.758345 10.191131 11.225397 6.762271 7.981651 24 C 6.291586 9.292200 9.928756 5.611184 7.128377 25 C 4.977373 7.977275 8.990313 4.477310 6.114693 26 C 5.273291 2.370106 3.620679 2.360341 3.013540 27 C 6.427494 3.618570 2.346055 2.654099 3.657518 28 C 7.590133 4.070470 1.346178 4.036951 4.669353 29 C 7.835456 3.614045 2.349921 4.948084 5.140410 30 C 6.923318 2.343832 3.605760 4.796887 4.701949 31 C 5.609964 1.357047 4.059773 3.683188 3.673732 32 H 8.040665 6.914091 6.821145 4.791938 3.126519 33 H 6.811691 3.416764 5.066370 4.309554 2.133411 34 H 4.120436 4.772778 5.744833 0.977179 3.236958 35 H 2.847223 2.277797 6.220408 3.354959 4.117777 36 H 2.453748 7.245169 10.610548 6.050328 6.880901 37 H 4.423542 8.706014 11.364907 6.574092 7.289032 38 H 6.769137 10.780661 12.684816 7.977907 8.784673 39 H 7.115262 9.734582 9.771596 5.798415 7.453689 40 H 4.919233 7.364913 7.985733 3.632820 5.622966 41 H 6.569935 4.507313 2.584688 2.260648 3.777632 42 H 8.867071 4.503062 2.590631 5.991022 6.107766 43 H 7.359335 2.554553 4.506072 5.763336 5.428307 44 H 4.184309 2.295577 6.143228 3.359160 2.073840 45 H 3.537614 3.824175 6.767020 2.722676 2.043854 46 H 4.194011 4.642660 5.468888 2.622215 5.180118 47 H 3.433874 4.388662 6.570142 3.939314 5.960978 48 H 4.592871 3.472668 4.882122 3.366131 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443853 6.430854 0.000000 9 N 9.147653 11.234472 7.628363 0.000000 10 C 1.317518 1.358389 5.736854 9.918176 0.000000 11 C 2.200682 1.319373 5.664823 11.310391 2.087643 12 C 2.439521 3.602996 3.364738 10.017973 3.476900 13 C 3.301684 4.418585 2.967507 10.000737 4.296873 14 C 4.615058 5.900387 2.476539 10.045643 5.733452 15 C 5.743260 6.937738 3.180608 10.374718 6.788149 16 C 4.728016 6.441593 1.300600 8.885657 5.997688 17 C 6.066285 8.066738 2.302805 7.749471 7.378493 18 C 5.261724 7.380625 1.381655 6.857168 6.564671 19 C 8.223037 10.367756 6.488267 1.157375 9.078932 20 C 5.635074 7.868849 2.467388 5.383664 6.855788 21 C 6.538608 8.783965 3.729578 4.825819 7.713999 22 C 7.252865 9.497949 4.874489 3.505065 8.320384 23 C 7.172160 9.381687 5.086606 2.591388 8.148386 24 C 6.356177 8.528003 4.254213 3.505785 7.336570 25 C 5.535150 7.732843 2.876031 4.827177 6.649356 26 C 4.024785 4.376010 4.427233 11.338623 4.659333 27 C 4.397735 4.489399 5.188988 11.516506 4.785076 28 C 5.478854 5.063099 6.534935 12.832008 5.629627 29 C 6.168843 5.515436 7.205523 13.915003 6.300031 30 C 5.909770 5.419543 6.682264 13.777829 6.204755 31 C 4.904883 4.867860 5.356774 12.554314 5.432166 32 H 2.098249 2.150950 6.358895 9.621129 1.081043 33 H 3.229598 2.145821 6.159251 12.256569 3.146700 34 H 3.247258 5.034996 1.921901 8.151834 4.388978 35 H 5.092094 6.132446 3.316676 10.937175 6.148045 36 H 6.940984 8.961300 3.345229 7.701380 8.237685 37 H 6.909175 9.105332 4.065552 5.629587 8.107877 38 H 8.080482 10.303867 5.830709 3.487060 9.115134 39 H 6.611917 8.674587 4.894370 3.488428 7.473211 40 H 5.129591 7.224878 2.532078 5.640189 6.222521 41 H 4.192816 4.561644 4.940473 10.718519 4.593371 42 H 7.114318 6.239485 8.278167 14.917363 7.123227 43 H 6.703112 6.085383 7.437886 14.684226 6.970035 44 H 3.265683 3.955720 4.074266 10.945386 4.121020 45 H 2.526202 4.182536 2.756060 9.189845 3.750490 46 H 5.640549 6.967700 3.005629 9.657296 6.670432 47 H 6.641354 7.925744 3.474180 10.553630 7.747660 48 H 6.090933 6.952303 4.187174 11.338936 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526268 0.000000 13 C 3.390321 1.551732 0.000000 14 C 4.799103 2.544549 1.563240 0.000000 15 C 5.897346 3.918865 2.562479 1.535150 0.000000 16 C 5.462306 2.976803 2.526444 1.506926 2.481680 17 C 7.238870 4.809072 4.825420 3.916775 4.665128 18 C 6.685580 4.390989 4.275309 3.672918 4.351032 19 C 10.356926 8.948169 8.923146 8.919997 9.277881 20 C 7.390437 5.362275 5.285295 4.937242 5.489368 21 C 8.367610 6.395675 6.522440 6.143107 6.775334 22 C 9.239826 7.469631 7.586632 7.340326 7.892829 23 C 9.240764 7.658325 7.620749 7.538766 7.942842 24 C 8.365645 6.821740 6.596653 6.599966 6.886042 25 C 7.398038 5.630641 5.345449 5.240344 5.575218 26 C 3.312851 2.515549 1.525465 2.537307 2.998123 27 C 3.737176 3.583754 2.536301 3.621042 3.662774 28 C 4.395209 4.718874 3.806043 4.763715 4.652206 29 C 4.696314 5.076331 4.348340 5.118544 5.092266 30 C 4.360255 4.386170 3.844253 4.417103 4.634686 31 C 3.670227 3.103747 2.557296 3.122662 3.615279 32 H 3.131313 4.463667 5.222007 6.637350 7.638461 33 H 1.080377 2.860906 3.596882 4.875098 5.921880 34 H 4.398300 2.663151 1.930598 2.483092 3.078403 35 H 4.910985 2.738470 2.163864 1.091745 2.153380 36 H 8.161884 5.770219 5.884947 4.952566 5.661655 37 H 8.608525 6.547892 6.811067 6.305427 7.047644 38 H 10.071933 8.327707 8.545719 8.269227 8.869966 39 H 8.615249 7.278214 6.938584 7.076346 7.229133 40 H 6.857348 5.149282 4.634068 4.619157 4.804711 41 H 4.031824 3.830088 2.733257 3.865105 3.816628 42 H 5.526374 6.123269 5.431145 6.168450 6.055138 43 H 5.001487 5.062518 4.689729 5.088633 5.345499 44 H 2.721159 1.089681 2.184854 2.813640 4.225606 45 H 3.297890 1.089290 2.176762 2.737407 4.183104 46 H 6.078155 4.222279 2.783728 2.169243 1.091266 47 H 6.848168 4.710950 3.512017 2.171326 1.091859 48 H 5.883826 4.244582 2.834239 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431542 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737694 6.605567 5.699797 0.000000 20 C 3.598304 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027193 2.500960 3.716559 1.399088 22 C 5.973101 4.402257 3.771759 2.452006 2.418987 23 C 6.320181 5.196429 4.265792 1.434013 2.792276 24 C 5.542293 4.933601 3.763180 2.452214 2.418908 25 C 4.160896 3.753902 2.487134 3.717497 1.398299 26 C 3.869700 6.254495 5.762261 10.289547 6.767928 27 C 4.877450 7.243614 6.562399 10.531974 7.378789 28 C 6.127000 8.530927 7.911056 11.867739 8.756132 29 C 6.576009 8.989282 8.554295 12.911495 9.549891 30 C 5.870046 8.218771 7.963001 12.723868 9.093439 31 C 4.531304 6.861300 6.611917 11.480042 7.764788 32 H 6.783726 7.981341 7.079335 8.876141 7.159754 33 H 5.740083 7.647978 7.230398 11.273017 8.084882 34 H 2.442199 4.191663 3.177055 7.095478 3.782122 35 H 2.120322 4.266942 4.331940 9.798159 5.703129 36 H 3.489560 1.079285 2.205084 6.597057 2.932725 37 H 4.820340 2.742064 2.723901 4.581658 2.158266 38 H 6.858930 5.066273 4.644224 2.672821 3.401479 39 H 6.184365 5.870694 4.631904 2.673274 3.401474 40 H 3.784260 4.022116 2.686755 4.590300 2.148011 41 H 4.899968 7.146128 6.291433 9.776896 6.921504 42 H 7.639192 10.054565 9.629844 13.929531 10.619721 43 H 6.510723 8.774880 8.659409 13.612225 9.864802 44 H 3.388143 5.161148 5.010916 9.859590 6.123398 45 H 2.569092 3.955638 3.546949 8.106513 4.479174 46 H 2.769367 4.791838 4.198448 8.597413 5.102342 47 H 2.685184 4.464818 4.392080 9.447458 5.587867 48 H 3.436919 5.698807 5.407282 10.257845 6.537360 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032432 9.071580 9.026772 7.926097 6.719287 27 C 8.703351 9.610457 9.367400 8.153314 7.070764 28 C 10.083458 10.991910 10.726407 9.491402 8.431869 29 C 10.839697 11.847102 11.707866 10.528264 9.388211 30 C 10.316910 11.423189 11.445978 10.361313 9.133620 31 C 8.963311 10.092332 10.174538 9.141089 7.882782 32 H 7.927765 8.366102 8.089227 7.331292 6.835711 33 H 9.088191 10.046031 10.105921 9.214958 8.166598 34 H 5.106440 5.996929 5.840253 4.727568 3.540130 35 H 6.797102 8.065531 8.393971 7.543044 6.170789 36 H 2.929186 4.246251 5.260322 5.271193 4.275171 37 H 1.083886 2.131788 3.383469 3.867860 3.396911 38 H 2.144922 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403519 2.154224 1.083766 2.145912 40 H 3.390767 3.867265 3.388248 2.140640 1.082823 41 H 8.264987 9.057850 8.683178 7.416188 6.434530 42 H 11.916433 12.913112 12.745515 11.545498 10.426882 43 H 11.040941 12.199303 12.305691 11.267728 10.007551 44 H 7.077493 8.229727 8.540608 7.772328 6.543743 45 H 5.410128 6.503474 6.798413 6.086450 4.904898 46 H 6.455450 7.445065 7.325362 6.172262 4.940666 47 H 6.782307 7.941057 8.096791 7.135165 5.821214 48 H 7.837391 8.942431 8.944992 7.838024 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374721 2.713628 2.389415 1.382152 32 H 5.628167 5.615798 6.433720 7.193970 7.204583 33 H 3.163632 3.684571 4.089225 4.080372 3.605707 34 H 3.200499 3.617212 4.999594 5.880558 5.636224 35 H 2.762431 4.037163 4.988919 5.045927 4.093918 36 H 7.309006 8.319246 9.601318 10.029627 9.215274 37 H 8.332001 9.143365 10.509201 11.151497 10.504564 38 H 10.046914 10.631526 12.014717 12.839866 12.369470 39 H 8.150144 8.193445 9.479060 10.608524 10.582932 40 H 5.905556 6.140414 7.479502 8.485569 8.323424 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143994 1.083107 2.163131 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919336 4.974354 4.039227 45 H 3.460955 4.488626 5.708053 6.128962 5.423103 46 H 3.319648 3.649144 4.728167 5.434009 5.217832 47 H 4.008033 4.724400 5.634191 5.957525 5.405623 48 H 2.672064 3.194742 3.927611 4.237048 3.851060 31 32 33 34 35 31 C 0.000000 32 H 6.469320 0.000000 33 H 3.109207 4.161250 0.000000 34 H 4.434734 5.019552 4.977606 0.000000 35 H 2.827619 7.126658 4.781718 3.484908 0.000000 36 H 7.860494 8.791938 8.575417 5.232247 5.211301 37 H 9.129104 8.388969 9.262246 5.634289 6.806495 38 H 11.023210 9.118781 10.880967 7.019166 8.931708 39 H 9.438462 7.377872 9.491005 5.013317 8.081842 40 H 7.131112 6.475262 7.588234 2.757559 5.632769 41 H 3.363394 5.280690 4.246759 3.182436 4.521078 42 H 3.383812 7.972704 4.844730 6.933307 6.052142 43 H 2.132467 7.990540 4.104399 6.554245 4.562399 44 H 2.799282 5.158583 2.679446 3.644358 2.562161 45 H 4.098633 4.601364 3.784775 2.558878 3.028499 46 H 4.242469 7.413634 6.257023 2.654930 3.060089 47 H 4.429258 8.595244 6.840432 3.883533 2.514432 48 H 3.070026 7.888271 5.749682 3.755795 2.473969 36 37 38 39 40 36 H 0.000000 37 H 2.316912 0.000000 38 H 4.708624 2.456093 0.000000 39 H 6.282638 4.951591 4.297981 0.000000 40 H 4.744306 4.292191 4.950894 2.470330 0.000000 41 H 8.222079 8.816279 10.101276 7.353676 5.458211 42 H 11.090903 12.233760 13.911058 11.584774 9.503997 43 H 9.722490 11.144756 13.113699 11.542204 9.239767 44 H 6.056828 7.088102 9.033714 8.287089 6.107722 45 H 4.864127 5.513275 7.319434 6.656304 4.598360 46 H 5.799425 6.885711 8.469088 6.399495 4.061846 47 H 5.351806 6.962850 8.869243 7.554843 5.163972 48 H 6.691972 8.110937 9.929703 8.105698 5.719874 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973434 4.512982 0.000000 45 H 4.571466 7.186709 6.069031 1.770217 0.000000 46 H 3.490831 6.387805 6.051247 4.763348 4.411031 47 H 4.893581 6.870723 5.983905 4.909979 4.828808 48 H 3.557784 5.132181 4.545753 4.418202 4.744741 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.772415 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299611 0.0724512 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4590570032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000040 -0.000039 0.000039 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 0.000000717 0.000000165 2 9 0.000000575 0.000000921 0.000000486 3 9 -0.000000284 0.000000460 -0.000000106 4 8 -0.000000089 -0.000000151 0.000000261 5 7 0.000000631 0.000000762 -0.000000442 6 7 0.000000513 0.000000133 0.000000909 7 7 0.000000494 -0.000000085 0.000000467 8 7 -0.000000193 -0.000000165 0.000000038 9 7 -0.000000888 -0.000001782 -0.000001481 10 6 0.000001125 -0.000001868 0.000000249 11 6 0.000001153 -0.000000512 0.000000807 12 6 0.000000349 -0.000000913 0.000000292 13 6 0.000000077 0.000001341 -0.000000210 14 6 -0.000000307 -0.000000122 0.000000456 15 6 -0.000000169 0.000001160 0.000000131 16 6 -0.000000399 0.000000686 0.000000055 17 6 -0.000000553 0.000000414 -0.000000037 18 6 0.000000191 -0.000000040 -0.000000824 19 6 0.000000308 -0.000002160 -0.000000198 20 6 -0.000000152 -0.000000609 0.000000180 21 6 -0.000000160 -0.000000589 -0.000000744 22 6 0.000000150 -0.000001184 -0.000000748 23 6 -0.000000816 -0.000001056 -0.000000828 24 6 -0.000000614 -0.000001049 -0.000000779 25 6 -0.000000335 -0.000000884 -0.000000531 26 6 -0.000000285 0.000000446 0.000000470 27 6 0.000000234 0.000000333 -0.000000259 28 6 -0.000000255 0.000000488 0.000000613 29 6 -0.000000044 0.000001082 0.000000144 30 6 0.000000424 0.000001029 0.000000338 31 6 -0.000000201 0.000001091 0.000000979 32 1 0.000001004 -0.000000882 0.000000180 33 1 0.000000877 0.000000202 0.000000663 34 1 -0.000000073 -0.000000228 -0.000000168 35 1 -0.000000208 0.000000945 0.000000200 36 1 0.000000063 0.000000147 0.000000042 37 1 -0.000000020 -0.000000473 -0.000000172 38 1 -0.000000058 -0.000001229 -0.000000431 39 1 -0.000000621 -0.000001343 -0.000000845 40 1 -0.000000596 -0.000000525 -0.000000628 41 1 -0.000000243 0.000000166 -0.000000193 42 1 -0.000000065 0.000001094 0.000000464 43 1 0.000000276 0.000001367 0.000000671 44 1 0.000000508 0.000000596 0.000000429 45 1 0.000000694 -0.000000010 0.000000470 46 1 -0.000000829 0.000000479 -0.000000372 47 1 -0.000000830 0.000000848 -0.000000115 48 1 -0.000000551 0.000000950 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002160 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000159 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 17 97 DE= 3.64D-11 DEPred=-6.81D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00287 0.00303 0.00438 0.00712 Eigenvalues --- 0.00873 0.01026 0.01459 0.01560 0.01648 Eigenvalues --- 0.01822 0.01911 0.02064 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02262 0.02265 0.02274 Eigenvalues --- 0.02295 0.02299 0.02306 0.02344 0.02492 Eigenvalues --- 0.02519 0.02558 0.03029 0.03267 0.04380 Eigenvalues --- 0.04767 0.04943 0.05207 0.05497 0.05544 Eigenvalues --- 0.05620 0.06012 0.06730 0.06992 0.07276 Eigenvalues --- 0.07346 0.08496 0.08546 0.09537 0.12827 Eigenvalues --- 0.15377 0.15786 0.15862 0.15990 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16019 Eigenvalues --- 0.16034 0.16210 0.16293 0.17303 0.17635 Eigenvalues --- 0.18915 0.19493 0.21222 0.22034 0.22217 Eigenvalues --- 0.22897 0.23180 0.23273 0.23489 0.23770 Eigenvalues --- 0.24172 0.24598 0.24862 0.24996 0.25005 Eigenvalues --- 0.25274 0.25730 0.25860 0.26248 0.26578 Eigenvalues --- 0.28182 0.29529 0.29888 0.30283 0.31525 Eigenvalues --- 0.32546 0.33245 0.34114 0.34584 0.34681 Eigenvalues --- 0.34715 0.34945 0.35036 0.35224 0.35523 Eigenvalues --- 0.35554 0.35571 0.35598 0.35622 0.35798 Eigenvalues --- 0.35837 0.35962 0.36066 0.36313 0.36372 Eigenvalues --- 0.38941 0.40541 0.41339 0.42669 0.42817 Eigenvalues --- 0.43161 0.43612 0.46085 0.46139 0.46973 Eigenvalues --- 0.47138 0.47278 0.47553 0.47981 0.48226 Eigenvalues --- 0.48520 0.48713 0.50261 0.51927 0.52476 Eigenvalues --- 0.52831 0.53475 0.54115 0.56265 0.60112 Eigenvalues --- 0.64931 0.67331 1.31732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.21878849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37552 0.62448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.015953D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977898 7.926400 6.673200 2 9 0 -1.990498 10.818698 2.821772 3 9 0 2.366481 9.377834 -0.055847 4 8 0 1.084615 8.418771 4.468683 5 7 0 1.126035 11.196759 5.089683 6 7 0 2.141875 10.917886 5.937907 7 7 0 2.704289 12.620381 4.567920 8 7 0 -0.492101 7.381582 6.489922 9 7 0 3.768878 4.254809 11.990762 10 6 0 3.060129 11.794825 5.586280 11 6 0 1.482622 12.211057 4.283793 12 6 0 -0.101938 10.427912 5.115421 13 6 0 -0.055167 9.191384 4.179110 14 6 0 -1.350972 8.338844 4.373505 15 6 0 -1.368178 7.117344 3.443815 16 6 0 -1.477979 7.879384 5.803046 17 6 0 -2.193724 7.228952 8.033974 18 6 0 -0.874375 7.013033 7.765463 19 6 0 2.985231 4.722766 11.279123 20 6 0 0.121153 6.430270 8.682392 21 6 0 -0.114493 6.371664 10.060246 22 6 0 0.818106 5.810340 10.914305 23 6 0 2.013885 5.302254 10.397603 24 6 0 2.264564 5.362527 9.024194 25 6 0 1.322737 5.923025 8.178272 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178327 9.295785 1.965422 28 6 0 1.282401 9.735487 0.657630 29 6 0 0.319153 10.525755 0.057534 30 6 0 -0.792650 10.886042 0.808275 31 6 0 -0.894021 10.445764 2.114501 32 1 0 4.017936 11.846022 6.084918 33 1 0 0.829195 12.615841 3.524584 34 1 0 0.914570 7.975111 5.322574 35 1 0 -2.207736 8.974011 4.140214 36 1 0 -2.743980 7.003227 8.934598 37 1 0 -1.027659 6.782404 10.475252 38 1 0 0.628706 5.770992 11.980543 39 1 0 3.191988 4.968515 8.625210 40 1 0 1.511678 5.964463 7.112866 41 1 0 1.953725 8.678740 2.398030 42 1 0 0.439318 10.848518 -0.969358 43 1 0 -1.581455 11.502792 0.394750 44 1 0 -0.929535 11.081276 4.840456 45 1 0 -0.240716 10.104589 6.146321 46 1 0 -0.485625 6.499241 3.616765 47 1 0 -2.258782 6.512961 3.627392 48 1 0 -1.376633 7.427140 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916690 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648262 4.234180 4.799412 0.000000 5 N 5.481336 3.872870 5.596756 2.846853 0.000000 6 N 5.975092 5.176547 6.192519 3.085772 1.352474 7 N 7.665045 5.323168 5.657512 4.504078 2.188566 8 N 2.551392 5.245406 7.416442 2.765357 4.374313 9 N 9.342164 12.661967 13.165595 9.006971 10.139042 10 C 7.252853 5.839877 6.177102 4.068098 2.084469 11 C 6.630520 4.017303 5.257455 3.817594 1.343656 12 C 4.117692 2.996698 5.825614 2.421328 1.449036 13 C 4.045124 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875212 2.438756 3.849176 15 C 3.697932 3.804503 5.595098 2.959774 5.056838 16 C 1.734686 4.217847 7.166021 2.939107 4.277236 17 C 1.718449 6.332032 9.531965 4.987431 5.952574 18 C 2.540095 6.337893 8.790241 4.084422 5.353971 19 C 8.187594 11.551841 12.269232 7.978401 9.147588 20 C 3.984893 7.619989 9.491388 4.757913 6.052831 21 C 4.699826 8.700057 10.841016 6.074050 7.037538 22 C 6.072424 9.922751 11.639103 6.958519 7.939431 23 C 6.758344 10.191146 11.225386 6.762271 7.981697 24 C 6.291584 9.292222 9.928758 5.611202 7.128457 25 C 4.977370 7.977294 8.990318 4.477331 6.114764 26 C 5.273276 2.370106 3.620679 2.360342 3.013542 27 C 6.427488 3.618570 2.346055 2.654101 3.657518 28 C 7.590127 4.070470 1.346178 4.036953 4.669353 29 C 7.835448 3.614045 2.349921 4.948086 5.140411 30 C 6.923304 2.343832 3.605760 4.796888 4.701951 31 C 5.609945 1.357046 4.059773 3.683188 3.673735 32 H 8.040598 6.914101 6.821162 4.791934 3.126520 33 H 6.811652 3.416773 5.066303 4.309520 2.133411 34 H 4.120422 4.772779 5.744831 0.977179 3.236970 35 H 2.847220 2.277795 6.220406 3.354960 4.117782 36 H 2.453749 7.245149 10.610545 6.050314 6.880850 37 H 4.423546 8.706002 11.364879 6.574060 7.288984 38 H 6.769140 10.780661 12.684788 7.977883 8.784659 39 H 7.115259 9.734613 9.771608 5.798449 7.453800 40 H 4.919227 7.364939 7.985752 3.632866 5.623070 41 H 6.569932 4.507313 2.584688 2.260651 3.777630 42 H 8.867065 4.503062 2.590631 5.991024 6.107768 43 H 7.359319 2.554553 4.506071 5.763336 5.428311 44 H 4.184254 2.295577 6.143226 3.359159 2.073841 45 H 3.537552 3.824175 6.767019 2.722674 2.043851 46 H 4.194043 4.642667 5.468902 2.622215 5.180117 47 H 3.433931 4.388664 6.570145 3.939313 5.960977 48 H 4.592904 3.472678 4.882122 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443872 6.430864 0.000000 9 N 9.147720 11.234532 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918243 0.000000 11 C 2.200682 1.319373 5.664836 11.310447 2.087643 12 C 2.439520 3.602997 3.364760 10.018020 3.476899 13 C 3.301692 4.418573 2.967515 10.000750 4.296871 14 C 4.615061 5.900381 2.476535 10.045636 5.733449 15 C 5.743264 6.937724 3.180582 10.374669 6.788143 16 C 4.728004 6.441579 1.300600 8.885656 5.997673 17 C 6.066230 8.066695 2.302805 7.749472 7.378440 18 C 5.261711 7.380614 1.381654 6.857168 6.564655 19 C 8.223098 10.367810 6.488265 1.157375 9.078991 20 C 5.635088 7.868859 2.467387 5.383664 6.855796 21 C 6.538579 8.783942 3.729576 4.825820 7.713966 22 C 7.252857 9.497944 4.874486 3.505066 8.320371 23 C 7.172210 9.381729 5.086604 2.591389 8.148431 24 C 6.356275 8.528082 4.254212 3.505784 7.336663 25 C 5.535237 7.732910 2.876031 4.827176 6.649434 26 C 4.024801 4.375999 4.427236 11.338629 4.659338 27 C 4.397757 4.489375 5.188988 11.516503 4.785080 28 C 5.478876 5.063076 6.534934 12.832002 5.629634 29 C 6.168863 5.515425 7.205524 13.915003 6.300041 30 C 5.909786 5.419542 6.682266 13.777837 6.204766 31 C 4.904895 4.867860 5.356777 12.554325 5.432175 32 H 2.098250 2.150949 6.358906 9.621202 1.081043 33 H 3.229599 2.145821 6.159263 12.256621 3.146701 34 H 3.247281 5.034990 1.921901 8.151837 4.388983 35 H 5.092098 6.132449 3.316679 10.937179 6.148048 36 H 6.940914 8.961246 3.345228 7.701380 8.237616 37 H 6.909100 9.105272 4.065549 5.629589 8.107800 38 H 8.080448 10.303841 5.830706 3.487061 9.115096 39 H 6.612061 8.674705 4.894370 3.488426 7.473352 40 H 5.129725 7.224978 2.532078 5.640190 6.222643 41 H 4.192840 4.561612 4.940472 10.718510 4.593371 42 H 7.114338 6.239474 8.278166 14.917361 7.123239 43 H 6.703126 6.085389 7.437889 14.684237 6.970048 44 H 3.265678 3.955730 4.074288 10.945437 4.121023 45 H 2.526189 4.182537 2.756088 9.189899 3.750483 46 H 5.640556 6.967682 3.005594 9.657230 6.670425 47 H 6.641357 7.925733 3.474153 10.553573 7.747654 48 H 6.090940 6.952288 4.187151 11.338884 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390306 1.551730 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462295 2.976795 2.526441 1.506924 2.481680 17 C 7.238836 4.809040 4.825406 3.916774 4.665141 18 C 6.685575 4.390988 4.275307 3.672914 4.351019 19 C 10.356977 8.948213 8.923158 8.919990 9.277835 20 C 7.390451 5.362294 5.285299 4.937237 5.489341 21 C 8.367598 6.395670 6.522430 6.143101 6.775317 22 C 9.239830 7.469639 7.586628 7.340320 7.892802 23 C 9.240805 7.658363 7.620759 7.538759 7.942800 24 C 8.365716 6.821801 6.596677 6.599960 6.885988 25 C 7.398099 5.630698 5.345473 5.240338 5.575169 26 C 3.312832 2.515549 1.525465 2.537308 2.998126 27 C 3.737144 3.583753 2.536301 3.621043 3.662777 28 C 4.395178 4.718872 3.806042 4.763716 4.652211 29 C 4.696293 5.076329 4.348339 5.118546 5.092274 30 C 4.360246 4.386168 3.844252 4.417104 4.634694 31 C 3.670220 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222008 6.637349 7.638458 33 H 1.080377 2.860910 3.596860 4.875090 5.921861 34 H 4.398293 2.663163 1.930601 2.483086 3.078383 35 H 4.910989 2.738474 2.163866 1.091745 2.153379 36 H 8.161840 5.770179 5.884931 4.952566 5.661674 37 H 8.608481 6.547860 6.811044 6.305422 7.047641 38 H 10.071920 8.327703 8.545708 8.269221 8.869946 39 H 8.615350 7.278295 6.938620 7.076340 7.229069 40 H 6.857436 5.149361 4.634107 4.619150 4.804648 41 H 4.031787 3.830088 2.733258 3.865107 3.816629 42 H 5.526354 6.123267 5.431144 6.168451 6.055146 43 H 5.001486 5.062517 4.689727 5.088633 5.345507 44 H 2.721172 1.089682 2.184854 2.813643 4.225609 45 H 3.297895 1.089290 2.176762 2.737408 4.183102 46 H 6.078138 4.222279 2.783731 2.169243 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883811 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027196 2.500960 3.716560 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753900 2.487134 3.717497 1.398299 26 C 3.869698 6.254484 5.762258 10.289553 6.767928 27 C 4.877449 7.243607 6.562394 10.531971 7.378786 28 C 6.126999 8.530921 7.911052 11.867734 8.756127 29 C 6.576008 8.989275 8.554292 12.911495 9.549889 30 C 5.870043 8.218761 7.962998 12.723875 9.093440 31 C 4.531300 6.861288 6.611914 11.480052 7.764790 32 H 6.783712 7.981283 7.079317 8.876205 7.159760 33 H 5.740075 7.647955 7.230399 11.273065 8.084899 34 H 2.442193 4.191651 3.177048 7.095481 3.782119 35 H 2.120322 4.266942 4.331942 9.798163 5.703133 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742070 2.723901 4.581659 2.158266 38 H 6.858929 5.066277 4.644224 2.672822 3.401479 39 H 6.184364 5.870692 4.631903 2.673274 3.401474 40 H 3.784257 4.022111 2.686752 4.590301 2.148011 41 H 4.899969 7.146124 6.291429 9.776888 6.921499 42 H 7.639191 10.054558 9.629841 13.929529 10.619718 43 H 6.510719 8.774869 8.659406 13.612235 9.864805 44 H 3.388138 5.161117 5.010919 9.859638 6.123420 45 H 2.569084 3.955598 3.546951 8.106565 4.479199 46 H 2.769365 4.791848 4.198429 8.597350 5.102304 47 H 2.685189 4.464845 4.392071 9.447405 5.587840 48 H 3.436919 5.698819 5.407271 10.257796 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032420 9.071572 9.026776 7.926113 6.719303 27 C 8.703335 9.610442 9.367396 8.153324 7.070775 28 C 10.083442 10.991894 10.726402 9.491408 8.431877 29 C 10.839685 11.847092 11.707865 10.528274 9.388221 30 C 10.316902 11.423184 11.445983 10.361327 9.133632 31 C 8.963304 10.092329 10.174546 9.141106 7.882798 32 H 7.927723 8.366083 8.089275 7.331396 6.835796 33 H 9.088188 10.046041 10.105960 9.215018 8.166650 34 H 5.106422 5.996916 5.840255 4.727586 3.540151 35 H 6.797106 8.065535 8.393974 7.543046 6.170791 36 H 2.929190 4.246255 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264967 9.057831 8.683170 7.416195 6.434540 42 H 11.916420 12.913100 12.745513 11.545506 10.426890 43 H 11.040936 12.199301 12.305699 11.267743 10.007564 44 H 7.077495 8.229742 8.540649 7.772388 6.543798 45 H 5.410126 6.503487 6.798459 6.086520 4.904965 46 H 6.455420 7.445024 7.325305 6.172192 4.940601 47 H 6.782297 7.941034 8.096743 7.135099 5.821152 48 H 7.837372 8.942403 8.944948 7.837970 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628176 5.615810 6.433736 7.193987 7.204599 33 H 3.163596 3.684515 4.089164 4.080324 3.605679 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762430 4.037162 4.988917 5.045924 4.093916 36 H 7.308993 8.319238 9.601312 10.029619 9.215262 37 H 8.331979 9.143339 10.509176 11.151476 10.504547 38 H 10.046900 10.631505 12.014695 12.839850 12.369460 39 H 8.150171 8.193465 9.479076 10.608543 10.582955 40 H 5.905585 6.140440 7.479523 8.485588 8.323444 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919334 4.974352 4.039225 45 H 3.460954 4.488626 5.708052 6.128962 5.423102 46 H 3.319657 3.649155 4.728180 5.434023 5.217844 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672065 3.194740 3.927613 4.237055 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469332 0.000000 33 H 3.109187 4.161249 0.000000 34 H 4.434734 5.019561 4.977593 0.000000 35 H 2.827617 7.126662 4.781723 3.484906 0.000000 36 H 7.860479 8.791862 8.575387 5.232233 5.211302 37 H 9.129087 8.388879 9.262218 5.634261 6.806499 38 H 11.023202 9.118731 10.880965 7.019146 8.931713 39 H 9.438489 7.378033 9.491089 5.013348 8.081844 40 H 7.131136 6.475395 7.588305 2.757606 5.632768 41 H 3.363394 5.280699 4.246700 3.182435 4.521078 42 H 3.383813 7.972724 4.844683 6.933306 6.052139 43 H 2.132467 7.990557 4.104385 6.554245 4.562397 44 H 2.799280 5.158584 2.679467 3.644368 2.562167 45 H 4.098632 4.601356 3.784786 2.558891 3.028505 46 H 4.242479 7.413630 6.257000 2.654905 3.060089 47 H 4.429261 8.595241 6.840418 3.883516 2.514430 48 H 3.070034 7.888270 5.749659 3.755773 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316924 0.000000 38 H 4.708630 2.456094 0.000000 39 H 6.282634 4.951591 4.297981 0.000000 40 H 4.744298 4.292191 4.950894 2.470332 0.000000 41 H 8.222074 8.816249 10.101249 7.353696 5.458240 42 H 11.090896 12.233740 13.911041 11.584790 9.504014 43 H 9.722477 11.144742 13.113693 11.542227 9.239786 44 H 6.056788 7.088078 9.033718 8.287168 6.107793 45 H 4.864079 5.513241 7.319433 6.656395 4.598449 46 H 5.799440 6.885696 8.469053 6.399413 4.061764 47 H 5.351842 6.962862 8.869230 7.554760 5.163889 48 H 6.691991 8.110933 9.929681 8.105632 5.719813 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973431 4.512980 0.000000 45 H 4.571467 7.186708 6.069031 1.770218 0.000000 46 H 3.490839 6.387820 6.051260 4.763351 4.411028 47 H 4.893582 6.870728 5.983909 4.909982 4.828808 48 H 3.557778 5.132189 4.545765 4.418207 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596516793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000031 0.000024 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2786 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000078 0.000000603 0.000000180 2 9 0.000000340 0.000001034 0.000000624 3 9 -0.000000410 0.000000481 0.000000034 4 8 -0.000000166 0.000000049 -0.000000040 5 7 0.000000710 -0.000000081 0.000000285 6 7 0.000000530 -0.000000536 0.000000191 7 7 0.000000830 -0.000000443 0.000000440 8 7 -0.000000044 -0.000000070 -0.000000028 9 7 -0.000000538 -0.000001993 -0.000001124 10 6 0.000000936 -0.000000747 0.000000438 11 6 0.000000938 -0.000000129 0.000000566 12 6 0.000000480 0.000000208 0.000000411 13 6 0.000000153 0.000000310 0.000000154 14 6 -0.000000182 0.000000538 0.000000147 15 6 -0.000000495 0.000000820 -0.000000065 16 6 -0.000000432 0.000000540 0.000000046 17 6 -0.000000163 0.000000226 0.000000055 18 6 -0.000000151 -0.000000055 -0.000000335 19 6 -0.000000290 -0.000001791 -0.000000782 20 6 -0.000000209 -0.000000538 -0.000000251 21 6 -0.000000122 -0.000000664 -0.000000345 22 6 -0.000000215 -0.000001060 -0.000000534 23 6 -0.000000399 -0.000001273 -0.000000794 24 6 -0.000000472 -0.000001126 -0.000000749 25 6 -0.000000431 -0.000000752 -0.000000571 26 6 -0.000000019 0.000000524 0.000000256 27 6 -0.000000098 0.000000380 0.000000027 28 6 -0.000000009 0.000000569 -0.000000002 29 6 -0.000000035 0.000000951 0.000000403 30 6 0.000000196 0.000001088 0.000000509 31 6 0.000000111 0.000000973 0.000000434 32 1 0.000000930 -0.000001047 0.000000228 33 1 0.000000885 0.000000185 0.000000685 34 1 -0.000000155 -0.000000132 -0.000000157 35 1 -0.000000027 0.000000880 0.000000287 36 1 -0.000000040 0.000000174 0.000000009 37 1 0.000000024 -0.000000531 -0.000000193 38 1 -0.000000081 -0.000001239 -0.000000494 39 1 -0.000000610 -0.000001282 -0.000000876 40 1 -0.000000521 -0.000000568 -0.000000569 41 1 -0.000000245 0.000000109 -0.000000109 42 1 -0.000000005 0.000001094 0.000000405 43 1 0.000000305 0.000001377 0.000000704 44 1 0.000000574 0.000000451 0.000000579 45 1 0.000000517 -0.000000011 0.000000345 46 1 -0.000000704 0.000000526 -0.000000284 47 1 -0.000000703 0.000000983 -0.000000106 48 1 -0.000000567 0.000000994 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000594 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 0.000000034 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= -5.87D-11 DEPred=-1.02D-10 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00252 0.00303 0.00442 0.00732 Eigenvalues --- 0.00878 0.01024 0.01459 0.01555 0.01648 Eigenvalues --- 0.01822 0.01912 0.02041 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02262 0.02265 0.02273 Eigenvalues --- 0.02296 0.02298 0.02306 0.02344 0.02494 Eigenvalues --- 0.02518 0.02556 0.03024 0.03265 0.04393 Eigenvalues --- 0.04765 0.04951 0.05203 0.05488 0.05540 Eigenvalues --- 0.05615 0.06010 0.06730 0.07019 0.07279 Eigenvalues --- 0.07401 0.08505 0.08540 0.09532 0.12778 Eigenvalues --- 0.15226 0.15814 0.15862 0.15991 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16033 0.16139 0.16284 0.17288 0.17605 Eigenvalues --- 0.18866 0.19510 0.21264 0.22034 0.22272 Eigenvalues --- 0.22917 0.23162 0.23319 0.23488 0.23775 Eigenvalues --- 0.24149 0.24595 0.24860 0.24993 0.25004 Eigenvalues --- 0.25283 0.25711 0.25857 0.26323 0.26808 Eigenvalues --- 0.28104 0.29550 0.29910 0.30304 0.31249 Eigenvalues --- 0.32512 0.33245 0.34081 0.34577 0.34674 Eigenvalues --- 0.34717 0.34969 0.34993 0.35171 0.35520 Eigenvalues --- 0.35544 0.35571 0.35600 0.35609 0.35795 Eigenvalues --- 0.35813 0.35951 0.36061 0.36313 0.36348 Eigenvalues --- 0.38960 0.40651 0.41169 0.42662 0.42810 Eigenvalues --- 0.43255 0.43669 0.46109 0.46185 0.46932 Eigenvalues --- 0.47145 0.47281 0.47563 0.47956 0.48103 Eigenvalues --- 0.48513 0.48753 0.50108 0.51832 0.52500 Eigenvalues --- 0.52761 0.53209 0.54058 0.56284 0.60132 Eigenvalues --- 0.64916 0.67287 1.31617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.08078014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35316174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -1.07904 D48 -0.01030 0.00000 0.00000 0.00000 0.00000 -0.01030 D49 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D50 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 D51 -1.05854 -0.00000 0.00000 0.00000 0.00000 -1.05854 D52 -2.10685 0.00000 0.00000 0.00000 0.00000 -2.10685 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00339 0.00000 0.00000 0.00000 0.00000 1.00339 D55 3.09753 0.00000 0.00000 0.00000 0.00000 3.09753 D56 -1.09500 0.00000 0.00000 0.00000 0.00000 -1.09500 D57 -1.14062 0.00000 0.00000 0.00000 0.00000 -1.14062 D58 0.95351 0.00000 0.00000 0.00000 0.00000 0.95351 D59 3.04417 0.00000 0.00000 0.00000 0.00000 3.04417 D60 3.08000 -0.00000 0.00000 0.00000 0.00000 3.08000 D61 -1.10905 -0.00000 0.00000 0.00000 0.00000 -1.10905 D62 0.98161 -0.00000 0.00000 0.00000 0.00000 0.98161 D63 2.38643 0.00000 0.00000 -0.00001 -0.00001 2.38642 D64 -0.78645 -0.00000 0.00000 -0.00001 -0.00001 -0.78645 D65 -1.74394 -0.00000 0.00000 -0.00001 -0.00001 -1.74395 D66 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0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.302911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977896 7.926408 6.673204 2 9 0 -1.990502 10.818694 2.821767 3 9 0 2.366484 9.377833 -0.055844 4 8 0 1.084616 8.418779 4.468688 5 7 0 1.126030 11.196765 5.089684 6 7 0 2.141862 10.917900 5.937920 7 7 0 2.704289 12.620381 4.567921 8 7 0 -0.492101 7.381583 6.489922 9 7 0 3.768877 4.254794 11.990754 10 6 0 3.060120 11.794835 5.586293 11 6 0 1.482625 12.211054 4.283786 12 6 0 -0.101944 10.427918 5.115419 13 6 0 -0.055168 9.191388 4.179111 14 6 0 -1.350971 8.338845 4.373506 15 6 0 -1.368172 7.117343 3.443818 16 6 0 -1.477978 7.879388 5.803048 17 6 0 -2.193721 7.228959 8.033977 18 6 0 -0.874374 7.013037 7.765465 19 6 0 2.985231 4.722755 11.279116 20 6 0 0.121154 6.430270 8.682391 21 6 0 -0.114486 6.371671 10.060246 22 6 0 0.818112 5.810343 10.914304 23 6 0 2.013886 5.302246 10.397598 24 6 0 2.264559 5.362513 9.024188 25 6 0 1.322733 5.923015 8.178268 26 6 0 0.069152 9.649633 2.729422 27 6 0 1.178328 9.295786 1.965424 28 6 0 1.282403 9.735485 0.657631 29 6 0 0.319154 10.525750 0.057532 30 6 0 -0.792651 10.886036 0.808271 31 6 0 -0.894023 10.445761 2.114498 32 1 0 4.017922 11.846037 6.084940 33 1 0 0.829206 12.615831 3.524567 34 1 0 0.914570 7.975117 5.322578 35 1 0 -2.207736 8.974009 4.140212 36 1 0 -2.743976 7.003236 8.934602 37 1 0 -1.027647 6.782419 10.475254 38 1 0 0.628717 5.771000 11.980542 39 1 0 3.191978 4.968493 8.625202 40 1 0 1.511670 5.964448 7.112861 41 1 0 1.953727 8.678744 2.398034 42 1 0 0.439319 10.848510 -0.969360 43 1 0 -1.581457 11.502783 0.394743 44 1 0 -0.929540 11.081281 4.840451 45 1 0 -0.240723 10.104597 6.146320 46 1 0 -0.485618 6.499243 3.616772 47 1 0 -2.258775 6.512958 3.627395 48 1 0 -1.376625 7.427136 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916689 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648260 4.234180 4.799413 0.000000 5 N 5.481330 3.872874 5.596758 2.846850 0.000000 6 N 5.975080 5.176551 6.192533 3.085776 1.352474 7 N 7.665039 5.323175 5.657511 4.504070 2.188566 8 N 2.551392 5.245407 7.416439 2.765357 4.374315 9 N 9.342164 12.661972 13.165590 9.006970 10.139052 10 C 7.252843 5.839883 6.177115 4.068097 2.084469 11 C 6.630517 4.017309 5.257446 3.817584 1.343656 12 C 4.117687 2.996698 5.825614 2.421327 1.449036 13 C 4.045122 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697936 3.804503 5.595096 2.959774 5.056837 16 C 1.734686 4.217847 7.166020 2.939107 4.277235 17 C 1.718449 6.332032 9.531964 4.987429 5.952570 18 C 2.540095 6.337894 8.790238 4.084420 5.353971 19 C 8.187594 11.551845 12.269227 7.978400 9.147596 20 C 3.984893 7.619991 9.491385 4.757912 6.052834 21 C 4.699827 8.700059 10.841010 6.074045 7.037536 22 C 6.072424 9.922753 11.639097 6.958515 7.939431 23 C 6.758344 10.191149 11.225381 6.762270 7.981704 24 C 6.291583 9.292227 9.928755 5.611204 7.128469 25 C 4.977369 7.977298 8.990316 4.477334 6.114776 26 C 5.273274 2.370106 3.620679 2.360342 3.013543 27 C 6.427487 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669356 29 C 7.835447 3.614045 2.349921 4.948086 5.140414 30 C 6.923303 2.343832 3.605760 4.796888 4.701955 31 C 5.609944 1.357046 4.059773 3.683189 3.673738 32 H 8.040585 6.914107 6.821180 4.791936 3.126520 33 H 6.811654 3.416779 5.066281 4.309506 2.133411 34 H 4.120419 4.772779 5.744831 0.977179 3.236969 35 H 2.847220 2.277795 6.220406 3.354960 4.117783 36 H 2.453749 7.245149 10.610544 6.050311 6.880845 37 H 4.423547 8.706002 11.364873 6.574053 7.288975 38 H 6.769141 10.780662 12.684781 7.977878 8.784656 39 H 7.115258 9.734619 9.771606 5.798453 7.453818 40 H 4.919226 7.364943 7.985752 3.632873 5.623087 41 H 6.569931 4.507313 2.584688 2.260651 3.777631 42 H 8.867064 4.503062 2.590631 5.991024 6.107771 43 H 7.359319 2.554553 4.506071 5.763337 5.428314 44 H 4.184252 2.295577 6.143225 3.359158 2.073842 45 H 3.537545 3.824174 6.767019 2.722674 2.043851 46 H 4.194047 4.642668 5.468901 2.622216 5.180115 47 H 3.433938 4.388664 6.570143 3.939314 5.960977 48 H 4.592908 3.472677 4.882119 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443872 6.430863 0.000000 9 N 9.147729 11.234537 7.628361 0.000000 10 C 1.317518 1.358390 5.736864 9.918249 0.000000 11 C 2.200682 1.319373 5.664836 11.310454 2.087643 12 C 2.439519 3.602997 3.364764 10.018031 3.476899 13 C 3.301695 4.418571 2.967516 10.000752 4.296873 14 C 4.615062 5.900380 2.476535 10.045634 5.733449 15 C 5.743267 6.937721 3.180577 10.374660 6.788144 16 C 4.728000 6.441577 1.300600 8.885656 5.997670 17 C 6.066219 8.066689 2.302805 7.749472 7.378429 18 C 5.261706 7.380611 1.381654 6.857168 6.564649 19 C 8.223106 10.367813 6.488265 1.157375 9.078995 20 C 5.635087 7.868857 2.467387 5.383664 6.855793 21 C 6.538569 8.783934 3.729575 4.825820 7.713954 22 C 7.252851 9.497939 4.874485 3.505066 8.320363 23 C 7.172215 9.381731 5.086604 2.591389 8.148433 24 C 6.356291 8.528090 4.254212 3.505784 7.336675 25 C 5.535251 7.732917 2.876031 4.827176 6.649444 26 C 4.024809 4.375999 4.427236 11.338629 4.659345 27 C 4.397769 4.489373 5.188987 11.516500 4.785089 28 C 5.478889 5.063077 6.534932 12.831999 5.629646 29 C 6.168874 5.515429 7.205523 13.915001 6.300053 30 C 5.909795 5.419549 6.682266 13.777838 6.204776 31 C 4.904902 4.867865 5.356777 12.554327 5.432183 32 H 2.098250 2.150949 6.358904 9.621207 1.081043 33 H 3.229598 2.145821 6.159264 12.256627 3.146701 34 H 3.247285 5.034985 1.921900 8.151837 4.388983 35 H 5.092099 6.132451 3.316679 10.937180 6.148050 36 H 6.940901 8.961239 3.345228 7.701380 8.237604 37 H 6.909081 9.105258 4.065548 5.629589 8.107780 38 H 8.080438 10.303833 5.830705 3.487061 9.115082 39 H 6.612085 8.674719 4.894371 3.488426 7.473372 40 H 5.129748 7.224991 2.532078 5.640190 6.222661 41 H 4.192852 4.561607 4.940470 10.718506 4.593379 42 H 7.114350 6.239479 8.278165 14.917359 7.123252 43 H 6.703133 6.085397 7.437889 14.684239 6.970059 44 H 3.265676 3.955732 4.074294 10.945450 4.121023 45 H 2.526184 4.182536 2.756094 9.189913 3.750480 46 H 5.640559 6.967677 3.005588 9.657218 6.670425 47 H 6.641359 7.925731 3.474149 10.553562 7.747655 48 H 6.090944 6.952286 4.187147 11.338874 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897328 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976796 2.526441 1.506924 2.481680 17 C 7.238834 4.809038 4.825405 3.916774 4.665142 18 C 6.685575 4.390991 4.275306 3.672913 4.351016 19 C 10.356983 8.948223 8.923160 8.919989 9.277826 20 C 7.390453 5.362299 5.285300 4.937236 5.489336 21 C 8.367595 6.395671 6.522429 6.143100 6.775313 22 C 9.239829 7.469643 7.586627 7.340319 7.892797 23 C 9.240809 7.658372 7.620760 7.538758 7.942792 24 C 8.365725 6.821814 6.596681 6.599958 6.885978 25 C 7.398107 5.630710 5.345477 5.240337 5.575159 26 C 3.312828 2.515549 1.525465 2.537307 2.998125 27 C 3.737136 3.583753 2.536301 3.621043 3.662776 28 C 4.395171 4.718872 3.806042 4.763716 4.652210 29 C 4.696290 5.076329 4.348339 5.118545 5.092272 30 C 4.360247 4.386168 3.844252 4.417104 4.634693 31 C 3.670221 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222011 6.637350 7.638460 33 H 1.080377 2.860911 3.596853 4.875088 5.921854 34 H 4.398288 2.663165 1.930602 2.483084 3.078380 35 H 4.910992 2.738475 2.163866 1.091745 2.153379 36 H 8.161839 5.770177 5.884929 4.952566 5.661675 37 H 8.608474 6.547856 6.811040 6.305421 7.047640 38 H 10.071917 8.327705 8.545706 8.269219 8.869942 39 H 8.615362 7.278312 6.938626 7.076339 7.229057 40 H 6.857448 5.149377 4.634114 4.619148 4.804636 41 H 4.031776 3.830088 2.733258 3.865107 3.816628 42 H 5.526351 6.123267 5.431144 6.168450 6.055144 43 H 5.001490 5.062517 4.689727 5.088633 5.345506 44 H 2.721177 1.089682 2.184855 2.813645 4.225610 45 H 3.297897 1.089290 2.176761 2.737407 4.183102 46 H 6.078131 4.222279 2.783731 2.169243 1.091266 47 H 6.848155 4.710951 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254483 5.762257 10.289554 6.767928 27 C 4.877448 7.243606 6.562393 10.531969 7.378784 28 C 6.126999 8.530920 7.911050 11.867731 8.756125 29 C 6.576007 8.989274 8.554290 12.911494 9.549888 30 C 5.870042 8.218761 7.962998 12.723876 9.093440 31 C 4.531300 6.861287 6.611914 11.480054 7.764791 32 H 6.783707 7.981269 7.079309 8.876208 7.159754 33 H 5.740075 7.647957 7.230401 11.273071 8.084902 34 H 2.442192 4.191648 3.177045 7.095481 3.782117 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784257 4.022109 2.686752 4.590302 2.148011 41 H 4.899968 7.146122 6.291426 9.776884 6.921496 42 H 7.639190 10.054558 9.629839 13.929527 10.619717 43 H 6.510719 8.774870 8.659407 13.612237 9.864805 44 H 3.388140 5.161118 5.010924 9.859650 6.123428 45 H 2.569083 3.955596 3.546954 8.106578 4.479206 46 H 2.769365 4.791848 4.198424 8.597338 5.102297 47 H 2.685189 4.464847 4.392069 9.447395 5.587834 48 H 3.436919 5.698820 5.407268 10.257787 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071570 9.026776 7.926115 6.719305 27 C 8.703330 9.610438 9.367394 8.153324 7.070775 28 C 10.083438 10.991890 10.726399 9.491407 8.431876 29 C 10.839682 11.847089 11.707863 10.528273 9.388220 30 C 10.316900 11.423183 11.445983 10.361329 9.133634 31 C 8.963303 10.092328 10.174548 9.141109 7.882800 32 H 7.927707 8.366071 8.089275 7.331408 6.835806 33 H 9.088189 10.046044 10.105965 9.215025 8.166656 34 H 5.106418 5.996912 5.840254 4.727589 3.540153 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260320 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683166 7.416193 6.434539 42 H 11.916417 12.913097 12.745510 11.545505 10.426889 43 H 11.040936 12.199302 12.305700 11.267745 10.007566 44 H 7.077499 8.229749 8.540660 7.772402 6.543811 45 H 5.410128 6.503493 6.798470 6.086536 4.904980 46 H 6.455414 7.445016 7.325293 6.172178 4.940589 47 H 6.782294 7.941029 8.096734 7.135086 5.821140 48 H 7.837369 8.942398 8.944940 7.837959 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628185 5.615824 6.433752 7.194003 7.204612 33 H 3.163585 3.684495 4.089144 4.080310 3.605672 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308992 8.319237 9.601311 10.029618 9.215262 37 H 8.331975 9.143334 10.509170 11.151472 10.504544 38 H 10.046897 10.631500 12.014690 12.839846 12.369459 39 H 8.150174 8.193466 9.479076 10.608543 10.582957 40 H 5.905589 6.140442 7.479524 8.485589 8.323447 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987089 4.919333 4.974351 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319656 3.649154 4.728179 5.434023 5.217844 47 H 4.008033 4.724401 5.634192 5.957528 5.405626 48 H 2.672063 3.194738 3.927610 4.237054 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469341 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019562 4.977585 0.000000 35 H 2.827616 7.126663 4.781726 3.484906 0.000000 36 H 7.860479 8.791846 8.575391 5.232230 5.211303 37 H 9.129084 8.388853 9.262216 5.634254 6.806500 38 H 11.023201 9.118712 10.880966 7.019141 8.931714 39 H 9.438492 7.378057 9.491098 5.013353 8.081845 40 H 7.131140 6.475416 7.588313 2.757614 5.632768 41 H 3.363394 5.280712 4.246679 3.182435 4.521077 42 H 3.383813 7.972741 4.844669 6.933306 6.052139 43 H 2.132467 7.990569 4.104384 6.554245 4.562396 44 H 2.799279 5.158584 2.679474 3.644371 2.562170 45 H 4.098631 4.601352 3.784790 2.558893 3.028504 46 H 4.242479 7.413631 6.256989 2.654902 3.060090 47 H 4.429261 8.595242 6.840414 3.883513 2.514430 48 H 3.070033 7.888274 5.749650 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816242 10.101242 7.353696 5.458242 42 H 11.090896 12.233736 13.911037 11.584790 9.504014 43 H 9.722477 11.144741 13.113693 11.542230 9.239788 44 H 6.056790 7.088078 9.033723 8.287185 6.107809 45 H 4.864075 5.513238 7.319436 6.656415 4.598468 46 H 5.799441 6.885693 8.469046 6.399397 4.061748 47 H 5.351845 6.962863 8.869227 7.554744 5.163873 48 H 6.691993 8.110932 9.929676 8.105620 5.719801 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490838 6.387820 6.051260 4.763353 4.411027 47 H 4.893580 6.870727 5.983908 4.909984 4.828808 48 H 3.557776 5.132187 4.545764 4.418208 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596450441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000006 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3132 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000000627 0.000000196 2 9 0.000000337 0.000001066 0.000000619 3 9 -0.000000329 0.000000449 -0.000000031 4 8 -0.000000164 0.000000020 -0.000000107 5 7 0.000000674 -0.000000211 0.000000376 6 7 0.000000669 -0.000000602 0.000000196 7 7 0.000000976 -0.000000430 0.000000457 8 7 -0.000000187 -0.000000024 -0.000000090 9 7 -0.000000412 -0.000002064 -0.000001004 10 6 0.000000838 -0.000000748 0.000000328 11 6 0.000000828 0.000000020 0.000000619 12 6 0.000000419 0.000000181 0.000000394 13 6 0.000000104 0.000000351 0.000000144 14 6 -0.000000149 0.000000611 0.000000128 15 6 -0.000000516 0.000000773 -0.000000093 16 6 -0.000000213 0.000000444 0.000000039 17 6 -0.000000080 0.000000198 0.000000015 18 6 -0.000000156 -0.000000081 -0.000000178 19 6 -0.000000632 -0.000001581 -0.000001104 20 6 -0.000000238 -0.000000512 -0.000000346 21 6 -0.000000105 -0.000000737 -0.000000328 22 6 -0.000000074 -0.000001144 -0.000000551 23 6 -0.000000314 -0.000001321 -0.000000673 24 6 -0.000000481 -0.000001120 -0.000000604 25 6 -0.000000398 -0.000000709 -0.000000531 26 6 0.000000046 0.000000534 0.000000213 27 6 -0.000000175 0.000000409 0.000000064 28 6 -0.000000098 0.000000582 0.000000109 29 6 -0.000000005 0.000000950 0.000000375 30 6 0.000000168 0.000001115 0.000000505 31 6 0.000000203 0.000000885 0.000000486 32 1 0.000000914 -0.000001071 0.000000216 33 1 0.000000857 0.000000213 0.000000677 34 1 -0.000000153 -0.000000133 -0.000000154 35 1 -0.000000004 0.000000885 0.000000319 36 1 -0.000000068 0.000000192 0.000000029 37 1 0.000000009 -0.000000532 -0.000000181 38 1 -0.000000097 -0.000001222 -0.000000542 39 1 -0.000000631 -0.000001267 -0.000000892 40 1 -0.000000508 -0.000000580 -0.000000565 41 1 -0.000000250 0.000000115 -0.000000124 42 1 -0.000000004 0.000001106 0.000000390 43 1 0.000000288 0.000001390 0.000000699 44 1 0.000000622 0.000000423 0.000000585 45 1 0.000000489 0.000000035 0.000000325 46 1 -0.000000715 0.000000543 -0.000000282 47 1 -0.000000703 0.000000987 -0.000000104 48 1 -0.000000575 0.000000987 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000042 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= 3.87D-11 DEPred=-2.30D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00251 0.00302 0.00441 0.00760 Eigenvalues --- 0.00884 0.01028 0.01464 0.01560 0.01654 Eigenvalues --- 0.01822 0.01911 0.02055 0.02124 0.02126 Eigenvalues --- 0.02177 0.02190 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02296 0.02297 0.02308 0.02345 0.02489 Eigenvalues --- 0.02519 0.02561 0.03031 0.03267 0.04394 Eigenvalues --- 0.04764 0.04969 0.05212 0.05491 0.05543 Eigenvalues --- 0.05618 0.06012 0.06733 0.07015 0.07306 Eigenvalues --- 0.07526 0.08532 0.08548 0.09551 0.12752 Eigenvalues --- 0.15398 0.15792 0.15858 0.15990 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16032 0.16126 0.16302 0.17326 0.17695 Eigenvalues --- 0.18890 0.19503 0.21338 0.22033 0.22271 Eigenvalues --- 0.22806 0.23110 0.23335 0.23484 0.23769 Eigenvalues --- 0.24178 0.24591 0.24854 0.24995 0.25005 Eigenvalues --- 0.25303 0.25730 0.25859 0.26325 0.27010 Eigenvalues --- 0.28196 0.29550 0.29941 0.30313 0.31253 Eigenvalues --- 0.32569 0.33268 0.34143 0.34583 0.34685 Eigenvalues --- 0.34716 0.34957 0.35004 0.35158 0.35523 Eigenvalues --- 0.35543 0.35574 0.35600 0.35613 0.35802 Eigenvalues --- 0.35820 0.35958 0.36056 0.36322 0.36382 Eigenvalues --- 0.38890 0.40599 0.41076 0.42689 0.42804 Eigenvalues --- 0.43328 0.43690 0.46111 0.46249 0.46939 Eigenvalues --- 0.47146 0.47280 0.47593 0.47926 0.48098 Eigenvalues --- 0.48537 0.48775 0.50185 0.51906 0.52513 Eigenvalues --- 0.52774 0.53252 0.54069 0.56286 0.60115 Eigenvalues --- 0.64936 0.67320 1.31476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.93946316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81080436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85696 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14179 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15774 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24528 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 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-0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 -0.00000 -0.00000 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11446 D5 1.26882 0.00000 0.00000 -0.00002 -0.00002 1.26880 D6 -0.83885 -0.00000 0.00000 -0.00002 -0.00002 -0.83887 D7 -2.93755 0.00000 0.00000 -0.00002 -0.00002 -2.93756 D8 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 -0.00000 0.00000 0.00001 0.00001 3.11799 D10 -0.00161 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0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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=-2.447973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977910 7.926363 6.673186 2 9 0 -1.990484 10.818718 2.821791 3 9 0 2.366463 9.377821 -0.055860 4 8 0 1.084611 8.418746 4.468670 5 7 0 1.126058 11.196740 5.089678 6 7 0 2.141921 10.917843 5.937866 7 7 0 2.704294 12.620383 4.567918 8 7 0 -0.492104 7.381584 6.489923 9 7 0 3.768883 4.254863 11.990788 10 6 0 3.060163 11.794797 5.586244 11 6 0 1.482620 12.211065 4.283811 12 6 0 -0.101917 10.427897 5.115428 13 6 0 -0.055164 9.191374 4.179109 14 6 0 -1.350976 8.338846 4.373505 15 6 0 -1.368201 7.117353 3.443806 16 6 0 -1.477983 7.879377 5.803043 17 6 0 -2.193736 7.228917 8.033960 18 6 0 -0.874383 7.013020 7.765459 19 6 0 2.985234 4.722808 11.279143 20 6 0 0.121148 6.430269 8.682393 21 6 0 -0.114520 6.371630 10.060242 22 6 0 0.818082 5.810319 10.914307 23 6 0 2.013886 5.302280 10.397616 24 6 0 2.264586 5.362586 9.024214 25 6 0 1.322757 5.923070 8.178285 26 6 0 0.069153 9.649630 2.729423 27 6 0 1.178320 9.295775 1.965415 28 6 0 1.282392 9.735483 0.657625 29 6 0 0.319149 10.525765 0.057538 30 6 0 -0.792646 10.886060 0.808288 31 6 0 -0.894015 10.445776 2.114511 32 1 0 4.017983 11.845980 6.084857 33 1 0 0.829172 12.615871 3.524632 34 1 0 0.914570 7.975093 5.322565 35 1 0 -2.207734 8.974025 4.140222 36 1 0 -2.743997 7.003179 8.934578 37 1 0 -1.027705 6.782333 10.475240 38 1 0 0.628665 5.770946 11.980541 39 1 0 3.192029 4.968610 8.625238 40 1 0 1.511715 5.964532 7.112883 41 1 0 1.953713 8.678718 2.398015 42 1 0 0.439313 10.848532 -0.969352 43 1 0 -1.581446 11.502822 0.394770 44 1 0 -0.929514 11.081266 4.840477 45 1 0 -0.240685 10.104567 6.146328 46 1 0 -0.485654 6.499240 3.616747 47 1 0 -2.258811 6.512978 3.627384 48 1 0 -1.376659 7.427157 2.397512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916704 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648270 4.234181 4.799411 0.000000 5 N 5.481371 3.872860 5.596752 2.846861 0.000000 6 N 5.975142 5.176536 6.192483 3.085762 1.352474 7 N 7.665078 5.323147 5.657531 4.504106 2.188566 8 N 2.551392 5.245401 7.416444 2.765357 4.374306 9 N 9.342164 12.661952 13.165608 9.006970 10.139009 10 C 7.252900 5.839860 6.177081 4.068107 2.084469 11 C 6.630544 4.017285 5.257489 3.817626 1.343657 12 C 4.117720 2.996698 5.825615 2.421329 1.449036 13 C 4.045136 2.869848 4.882008 1.407084 2.499183 14 C 2.847032 2.994420 5.875211 2.438755 3.849176 15 C 3.697913 3.804503 5.595095 2.959773 5.056839 16 C 1.734687 4.217849 7.166021 2.939109 4.277244 17 C 1.718449 6.332038 9.531968 4.987439 5.952601 18 C 2.540095 6.337892 8.790245 4.084427 5.353978 19 C 8.187594 11.551827 12.269243 7.978400 9.147558 20 C 3.984893 7.619983 9.491395 4.757916 6.052826 21 C 4.699824 8.700058 10.841033 6.074066 7.037558 22 C 6.072422 9.922748 11.639121 6.958532 7.939439 23 C 6.758345 10.191134 11.225396 6.762272 7.981673 24 C 6.291586 9.292204 9.928758 5.611189 7.128406 25 C 4.977373 7.977278 8.990316 4.477316 6.114718 26 C 5.273283 2.370106 3.620679 2.360341 3.013536 27 C 6.427491 3.618570 2.346055 2.654099 3.657515 28 C 7.590130 4.070470 1.346178 4.036952 4.669348 29 C 7.835451 3.614045 2.349921 4.948085 5.140403 30 C 6.923310 2.343832 3.605760 4.796887 4.701941 31 C 5.609954 1.357046 4.059773 3.683188 3.673725 32 H 8.040650 6.914083 6.821124 4.791938 3.126520 33 H 6.811663 3.416753 5.066375 4.309561 2.133411 34 H 4.120431 4.772778 5.744832 0.977179 3.236970 35 H 2.847222 2.277796 6.220406 3.354959 4.117779 36 H 2.453748 7.245157 10.610547 6.050323 6.880882 37 H 4.423542 8.706011 11.364903 6.574087 7.289030 38 H 6.769138 10.780661 12.684812 7.977903 8.784682 39 H 7.115262 9.734588 9.771600 5.798423 7.453725 40 H 4.919233 7.364917 7.985738 3.632829 5.622997 41 H 6.569934 4.507313 2.584688 2.260649 3.777631 42 H 8.867067 4.503062 2.590631 5.991022 6.107758 43 H 7.359326 2.554553 4.506072 5.763336 5.428299 44 H 4.184276 2.295579 6.143233 3.359159 2.073840 45 H 3.537592 3.824180 6.767017 2.722671 2.043853 46 H 4.194024 4.642667 5.468898 2.622214 5.180120 47 H 3.433900 4.388665 6.570143 3.939312 5.960979 48 H 4.592886 3.472677 4.882119 3.366124 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443871 6.430869 0.000000 9 N 9.147687 11.234513 7.628363 0.000000 10 C 1.317518 1.358390 5.736871 9.918220 0.000000 11 C 2.200682 1.319373 5.664835 11.310423 2.087643 12 C 2.439521 3.602996 3.364744 10.017985 3.476900 13 C 3.301682 4.418584 2.967511 10.000741 4.296871 14 C 4.615060 5.900387 2.476538 10.045640 5.733453 15 C 5.743259 6.937736 3.180596 10.374700 6.788146 16 C 4.728019 6.441592 1.300600 8.885657 5.997690 17 C 6.066277 8.066725 2.302805 7.749472 7.378485 18 C 5.261732 7.380631 1.381654 6.857168 6.564680 19 C 8.223070 10.367795 6.488266 1.157375 9.078973 20 C 5.635094 7.868867 2.467388 5.383664 6.855809 21 C 6.538621 8.783977 3.729578 4.825819 7.714014 22 C 7.252883 9.497969 4.874488 3.505065 8.320406 23 C 7.172191 9.381720 5.086606 2.591389 8.148422 24 C 6.356215 8.528044 4.254212 3.505784 7.336615 25 C 5.535184 7.732877 2.876030 4.827177 6.649394 26 C 4.024778 4.376003 4.427235 11.338625 4.659325 27 C 4.397726 4.489391 5.188990 11.516506 4.785065 28 C 5.478843 5.063087 6.534935 12.832008 5.629612 29 C 6.168831 5.515421 7.205524 13.915004 6.300014 30 C 5.909760 5.419528 6.682264 13.777832 6.204740 31 C 4.904875 4.867848 5.356775 12.554317 5.432155 32 H 2.098250 2.150950 6.358915 9.621182 1.081043 33 H 3.229598 2.145821 6.159260 12.256596 3.146701 34 H 3.247270 5.035009 1.921903 8.151836 4.388990 35 H 5.092098 6.132444 3.316677 10.937177 6.148047 36 H 6.940971 8.961282 3.345228 7.701381 8.237671 37 H 6.909178 9.105333 4.065553 5.629587 8.107882 38 H 8.080496 10.303883 5.830709 3.487060 9.115152 39 H 6.611964 8.674639 4.894369 3.488427 7.473266 40 H 5.129632 7.224918 2.532075 5.640190 6.222565 41 H 4.192809 4.561641 4.940474 10.718519 4.593363 42 H 7.114306 6.239468 8.278167 14.917364 7.123209 43 H 6.703102 6.085366 7.437887 14.684229 6.970020 44 H 3.265683 3.955721 4.074266 10.945395 4.121021 45 H 2.526200 4.182536 2.756068 9.189853 3.750489 46 H 5.640549 6.967702 3.005613 9.657271 6.670431 47 H 6.641356 7.925743 3.474170 10.553611 7.747659 48 H 6.090928 6.952297 4.187164 11.338915 6.994975 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390321 1.551731 0.000000 14 C 4.799103 2.544549 1.563241 0.000000 15 C 5.897346 3.918864 2.562479 1.535149 0.000000 16 C 5.462303 2.976798 2.526443 1.506925 2.481680 17 C 7.238855 4.809055 4.825413 3.916775 4.665134 18 C 6.685582 4.390985 4.275307 3.672916 4.351027 19 C 10.356955 8.948180 8.923149 8.919994 9.277864 20 C 7.390449 5.362278 5.285296 4.937240 5.489357 21 C 8.367617 6.395674 6.522439 6.143105 6.775327 22 C 9.239840 7.469633 7.586632 7.340324 7.892818 23 C 9.240789 7.658334 7.620752 7.538763 7.942826 24 C 8.365677 6.821753 6.596658 6.599963 6.886022 25 C 7.398065 5.630653 5.345454 5.240341 5.575200 26 C 3.312847 2.515549 1.525465 2.537307 2.998126 27 C 3.737174 3.583753 2.536300 3.621042 3.662776 28 C 4.395205 4.718873 3.806043 4.763716 4.652209 29 C 4.696305 5.076330 4.348339 5.118545 5.092271 30 C 4.360244 4.386169 3.844252 4.417104 4.634692 31 C 3.670218 3.103747 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222005 6.637352 7.638458 33 H 1.080377 2.860907 3.596883 4.875097 5.921881 34 H 4.398312 2.663155 1.930599 2.483089 3.078392 35 H 4.910984 2.738474 2.163865 1.091745 2.153379 36 H 8.161863 5.770198 5.884939 4.952565 5.661664 37 H 8.608522 6.547885 6.811063 6.305427 7.047641 38 H 10.071943 8.327708 8.545718 8.269225 8.869957 39 H 8.615290 7.278231 6.938592 7.076343 7.229110 40 H 6.857381 5.149297 4.634075 4.619152 4.804689 41 H 4.031827 3.830088 2.733257 3.865106 3.816628 42 H 5.526365 6.123269 5.431144 6.168450 6.055143 43 H 5.001475 5.062518 4.689728 5.088633 5.345505 44 H 2.721160 1.089682 2.184854 2.813638 4.225605 45 H 3.297890 1.089290 2.176761 2.737411 4.183105 46 H 6.078159 4.222279 2.783731 2.169243 1.091266 47 H 6.848167 4.710951 3.512017 2.171326 1.091859 48 H 5.883823 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737694 6.605568 5.699797 0.000000 20 C 3.598304 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027193 2.500960 3.716559 1.399087 22 C 5.973101 4.402257 3.771760 2.452006 2.418986 23 C 6.320180 5.196430 4.265792 1.434014 2.792276 24 C 5.542292 4.933602 3.763180 2.452214 2.418908 25 C 4.160896 3.753903 2.487134 3.717497 1.398299 26 C 3.869699 6.254490 5.762260 10.289549 6.767928 27 C 4.877450 7.243611 6.562398 10.531975 7.378789 28 C 6.127000 8.530924 7.911055 11.867739 8.756132 29 C 6.576008 8.989278 8.554294 12.911496 9.549891 30 C 5.870044 8.218765 7.962999 12.723870 9.093439 31 C 4.531302 6.861293 6.611915 11.480044 7.764788 32 H 6.783731 7.981337 7.079348 8.876191 7.159780 33 H 5.740078 7.647960 7.230397 11.273042 8.084891 34 H 2.442198 4.191660 3.177054 7.095480 3.782122 35 H 2.120322 4.266942 4.331940 9.798161 5.703131 36 H 3.489560 1.079285 2.205084 6.597057 2.932725 37 H 4.820340 2.742064 2.723901 4.581658 2.158266 38 H 6.858930 5.066273 4.644224 2.672821 3.401479 39 H 6.184364 5.870695 4.631904 2.673274 3.401474 40 H 3.784258 4.022117 2.686754 4.590301 2.148011 41 H 4.899969 7.146127 6.291433 9.776896 6.921505 42 H 7.639191 10.054561 9.629843 13.929531 10.619721 43 H 6.510720 8.774873 8.659406 13.612228 9.864802 44 H 3.388133 5.161123 5.010906 9.859597 6.123396 45 H 2.569090 3.955620 3.546945 8.106521 4.479176 46 H 2.769366 4.791842 4.198439 8.597388 5.102327 47 H 2.685187 4.464831 4.392078 9.447441 5.587859 48 H 3.436919 5.698813 5.407277 10.257825 6.537350 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032430 9.071579 9.026773 7.926101 6.719291 27 C 8.703349 9.610455 9.367400 8.153318 7.070767 28 C 10.083456 10.991908 10.726407 9.491404 8.431871 29 C 10.839695 11.847101 11.707867 10.528267 9.388213 30 C 10.316908 11.423188 11.445979 10.361316 9.133622 31 C 8.963310 10.092331 10.174540 9.141093 7.882785 32 H 7.927785 8.366131 8.089271 7.331345 6.835755 33 H 9.088195 10.046042 10.105942 9.214985 8.166620 34 H 5.106438 5.996928 5.840255 4.727573 3.540134 35 H 6.797105 8.065533 8.393972 7.543044 6.170789 36 H 2.929185 4.246251 5.260322 5.271194 4.275172 37 H 1.083886 2.131788 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388248 2.140640 1.082823 41 H 8.264984 9.057848 8.683178 7.416191 6.434533 42 H 11.916431 12.913110 12.745515 11.545501 10.426884 43 H 11.040940 12.199303 12.305693 11.267731 10.007554 44 H 7.077487 8.229725 8.540613 7.772337 6.543750 45 H 5.410126 6.503475 6.798419 6.086460 4.904907 46 H 6.455436 7.445047 7.325340 6.172236 4.940642 47 H 6.782303 7.941049 8.096776 7.135145 5.821195 48 H 7.837382 8.942419 8.944974 7.838003 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628157 5.615785 6.433701 7.193950 7.204567 33 H 3.163632 3.684575 4.089227 4.080369 3.605699 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308999 8.319243 9.601315 10.029622 9.215267 37 H 8.331997 9.143361 10.509197 11.151494 10.504561 38 H 10.046912 10.631523 12.014714 12.839864 12.369469 39 H 8.150150 8.193450 9.479064 10.608529 10.582937 40 H 5.905562 6.140420 7.479507 8.485573 8.323427 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987094 4.919341 4.974359 4.039231 45 H 3.460955 4.488624 5.708051 6.128962 5.423105 46 H 3.319655 3.649152 4.728177 5.434020 5.217842 47 H 4.008034 4.724401 5.634192 5.957527 5.405626 48 H 2.672064 3.194739 3.927611 4.237053 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469308 0.000000 33 H 3.109200 4.161250 0.000000 34 H 4.434734 5.019565 4.977617 0.000000 35 H 2.827617 7.126661 4.781715 3.484908 0.000000 36 H 7.860485 8.791928 8.575393 5.232243 5.211301 37 H 9.129101 8.388978 9.262241 5.634285 6.806499 38 H 11.023209 9.118805 10.880974 7.019163 8.931712 39 H 9.438467 7.377937 9.491041 5.013323 8.081841 40 H 7.131116 6.475311 7.588262 2.757568 5.632767 41 H 3.363394 5.280679 4.246767 3.182436 4.521076 42 H 3.383812 7.972682 4.844726 6.933306 6.052139 43 H 2.132467 7.990523 4.104387 6.554245 4.562397 44 H 2.799285 5.158585 2.679447 3.644360 2.562161 45 H 4.098635 4.601364 3.784776 2.558878 3.028510 46 H 4.242478 7.413632 6.257030 2.654917 3.060089 47 H 4.429261 8.595244 6.840431 3.883525 2.514431 48 H 3.070032 7.888262 5.749682 3.755782 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316909 0.000000 38 H 4.708623 2.456094 0.000000 39 H 6.282640 4.951591 4.297981 0.000000 40 H 4.744307 4.292191 4.950894 2.470331 0.000000 41 H 8.222078 8.816274 10.101272 7.353682 5.458218 42 H 11.090899 12.233757 13.911055 11.584778 9.504000 43 H 9.722481 11.144753 13.113698 11.542209 9.239770 44 H 6.056798 7.088090 9.033711 8.287104 6.107732 45 H 4.864105 5.513268 7.319432 6.656318 4.598372 46 H 5.799431 6.885702 8.469071 6.399466 4.061817 47 H 5.351824 6.962852 8.869237 7.554818 5.163948 48 H 6.691981 8.110935 9.929693 8.105673 5.719851 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973439 4.512986 0.000000 45 H 4.571463 7.186709 6.069034 1.770218 0.000000 46 H 3.490836 6.387817 6.051258 4.763348 4.411028 47 H 4.893580 6.870726 5.983908 4.909977 4.828812 48 H 3.557777 5.132186 4.545763 4.418204 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724510 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593020600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000019 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3152 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1508. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 0.000000677 0.000000177 2 9 0.000000452 0.000000993 0.000000573 3 9 -0.000000303 0.000000456 -0.000000069 4 8 -0.000000106 -0.000000118 0.000000125 5 7 0.000000503 0.000000381 0.000000107 6 7 0.000000645 -0.000000205 0.000000639 7 7 0.000000701 -0.000000230 0.000000598 8 7 -0.000000189 -0.000000065 -0.000000059 9 7 -0.000000693 -0.000001910 -0.000001291 10 6 0.000001007 -0.000001277 0.000000210 11 6 0.000001114 -0.000000422 0.000000445 12 6 0.000000372 -0.000000344 0.000000330 13 6 0.000000028 0.000000803 -0.000000036 14 6 -0.000000195 0.000000262 0.000000273 15 6 -0.000000379 0.000000969 -0.000000004 16 6 -0.000000266 0.000000571 0.000000064 17 6 -0.000000290 0.000000305 0.000000018 18 6 0.000000000 -0.000000071 -0.000000446 19 6 0.000000004 -0.000001964 -0.000000499 20 6 -0.000000197 -0.000000560 -0.000000124 21 6 -0.000000135 -0.000000613 -0.000000544 22 6 -0.000000070 -0.000001104 -0.000000609 23 6 -0.000000600 -0.000001179 -0.000000774 24 6 -0.000000556 -0.000001078 -0.000000838 25 6 -0.000000405 -0.000000810 -0.000000537 26 6 -0.000000112 0.000000492 0.000000304 27 6 0.000000019 0.000000371 -0.000000074 28 6 -0.000000190 0.000000547 0.000000336 29 6 -0.000000005 0.000001008 0.000000251 30 6 0.000000277 0.000001071 0.000000440 31 6 0.000000009 0.000000967 0.000000709 32 1 0.000000936 -0.000000965 0.000000226 33 1 0.000000883 0.000000214 0.000000657 34 1 -0.000000097 -0.000000159 -0.000000158 35 1 -0.000000099 0.000000914 0.000000265 36 1 -0.000000007 0.000000148 0.000000035 37 1 0.000000009 -0.000000491 -0.000000173 38 1 -0.000000070 -0.000001217 -0.000000468 39 1 -0.000000613 -0.000001338 -0.000000875 40 1 -0.000000547 -0.000000573 -0.000000596 41 1 -0.000000252 0.000000154 -0.000000153 42 1 -0.000000037 0.000001097 0.000000425 43 1 0.000000270 0.000001372 0.000000686 44 1 0.000000553 0.000000527 0.000000520 45 1 0.000000595 -0.000000015 0.000000377 46 1 -0.000000755 0.000000516 -0.000000320 47 1 -0.000000749 0.000000931 -0.000000106 48 1 -0.000000555 0.000000962 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000096 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= 3.46D-11 DEPred=-2.45D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00272 0.00307 0.00438 0.00723 Eigenvalues --- 0.00888 0.01026 0.01437 0.01563 0.01649 Eigenvalues --- 0.01822 0.01912 0.02061 0.02122 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02295 0.02298 0.02308 0.02345 0.02494 Eigenvalues --- 0.02518 0.02564 0.03027 0.03264 0.04382 Eigenvalues --- 0.04758 0.04946 0.05204 0.05484 0.05543 Eigenvalues --- 0.05618 0.06011 0.06728 0.07011 0.07276 Eigenvalues --- 0.07357 0.08487 0.08545 0.09534 0.12764 Eigenvalues --- 0.15298 0.15737 0.15850 0.15988 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16032 0.16127 0.16284 0.17323 0.17624 Eigenvalues --- 0.18900 0.19478 0.21267 0.22033 0.22169 Eigenvalues --- 0.22835 0.23134 0.23285 0.23467 0.23759 Eigenvalues --- 0.24169 0.24591 0.24852 0.24995 0.25005 Eigenvalues --- 0.25285 0.25729 0.25860 0.26240 0.26716 Eigenvalues --- 0.28210 0.29559 0.29897 0.30264 0.31186 Eigenvalues --- 0.32526 0.33266 0.34097 0.34575 0.34671 Eigenvalues --- 0.34712 0.34935 0.35006 0.35140 0.35521 Eigenvalues --- 0.35540 0.35571 0.35599 0.35610 0.35804 Eigenvalues --- 0.35828 0.35956 0.36048 0.36314 0.36370 Eigenvalues --- 0.38793 0.40548 0.41114 0.42672 0.42792 Eigenvalues --- 0.43247 0.43639 0.46088 0.46170 0.46945 Eigenvalues --- 0.47144 0.47278 0.47580 0.47898 0.48073 Eigenvalues --- 0.48511 0.48742 0.50118 0.51838 0.52471 Eigenvalues --- 0.52802 0.53311 0.54066 0.56214 0.60056 Eigenvalues --- 0.64729 0.67342 1.31454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.74191989D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31034 0.68966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 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2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.917702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977898 7.926401 6.673201 2 9 0 -1.990496 10.818700 2.821775 3 9 0 2.366479 9.377832 -0.055848 4 8 0 1.084616 8.418768 4.468682 5 7 0 1.126037 11.196759 5.089680 6 7 0 2.141883 10.917883 5.937897 7 7 0 2.704285 12.620387 4.567916 8 7 0 -0.492102 7.381580 6.489922 9 7 0 3.768876 4.254811 11.990765 10 6 0 3.060133 11.794826 5.586270 11 6 0 1.482616 12.211062 4.283794 12 6 0 -0.101935 10.427910 5.115423 13 6 0 -0.055166 9.191383 4.179111 14 6 0 -1.350971 8.338843 4.373505 15 6 0 -1.368177 7.117343 3.443815 16 6 0 -1.477979 7.879384 5.803046 17 6 0 -2.193724 7.228953 8.033974 18 6 0 -0.874376 7.013033 7.765463 19 6 0 2.985229 4.722767 11.279125 20 6 0 0.121152 6.430269 8.682392 21 6 0 -0.114497 6.371659 10.060245 22 6 0 0.818102 5.810335 10.914305 23 6 0 2.013884 5.302254 10.397604 24 6 0 2.264565 5.362531 9.024197 25 6 0 1.322738 5.923029 8.178273 26 6 0 0.069153 9.649632 2.729423 27 6 0 1.178327 9.295784 1.965422 28 6 0 1.282401 9.735487 0.657630 29 6 0 0.319154 10.525756 0.057535 30 6 0 -0.792649 10.886044 0.808278 31 6 0 -0.894020 10.445766 2.114503 32 1 0 4.017942 11.846023 6.084902 33 1 0 0.829185 12.615848 3.524591 34 1 0 0.914571 7.975108 5.322573 35 1 0 -2.207735 8.974011 4.140213 36 1 0 -2.743980 7.003229 8.934598 37 1 0 -1.027664 6.782395 10.475251 38 1 0 0.628700 5.770984 11.980543 39 1 0 3.191991 4.968523 8.625213 40 1 0 1.511681 5.964469 7.112868 41 1 0 1.953724 8.678737 2.398028 42 1 0 0.439318 10.848519 -0.969356 43 1 0 -1.581453 11.502795 0.394753 44 1 0 -0.929534 11.081273 4.840462 45 1 0 -0.240708 10.104585 6.146323 46 1 0 -0.485626 6.499240 3.616767 47 1 0 -2.258783 6.512961 3.627391 48 1 0 -1.376630 7.427139 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916689 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648262 4.234180 4.799412 0.000000 5 N 5.481337 3.872867 5.596754 2.846855 0.000000 6 N 5.975097 5.176543 6.192510 3.085771 1.352474 7 N 7.665045 5.323161 5.657514 4.504084 2.188566 8 N 2.551392 5.245405 7.416442 2.765358 4.374316 9 N 9.342164 12.661966 13.165597 9.006971 10.139044 10 C 7.252857 5.839872 6.177096 4.068100 2.084469 11 C 6.630518 4.017297 5.257461 3.817601 1.343656 12 C 4.117691 2.996698 5.825614 2.421327 1.449036 13 C 4.045124 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875211 2.438756 3.849176 15 C 3.697933 3.804505 5.595097 2.959772 5.056838 16 C 1.734686 4.217846 7.166021 2.939108 4.277238 17 C 1.718449 6.332030 9.531965 4.987432 5.952576 18 C 2.540095 6.337892 8.790241 4.084423 5.353974 19 C 8.187594 11.551840 12.269234 7.978401 9.147589 20 C 3.984893 7.619988 9.491390 4.757914 6.052834 21 C 4.699826 8.700057 10.841018 6.074052 7.037544 22 C 6.072423 9.922751 11.639106 6.958521 7.939436 23 C 6.758344 10.191144 11.225388 6.762271 7.981699 24 C 6.291584 9.292220 9.928759 5.611201 7.128456 25 C 4.977371 7.977292 8.990318 4.477330 6.114763 26 C 5.273275 2.370106 3.620679 2.360342 3.013539 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590127 4.070470 1.346178 4.036953 4.669351 29 C 7.835447 3.614045 2.349921 4.948085 5.140408 30 C 6.923303 2.343832 3.605760 4.796888 4.701947 31 C 5.609944 1.357046 4.059773 3.683188 3.673731 32 H 8.040604 6.914095 6.821152 4.791935 3.126520 33 H 6.811647 3.416766 5.066317 4.309528 2.133411 34 H 4.120422 4.772779 5.744831 0.977179 3.236973 35 H 2.847220 2.277795 6.220405 3.354960 4.117782 36 H 2.453749 7.245147 10.610545 6.050314 6.880852 37 H 4.423545 8.706003 11.364882 6.574063 7.288992 38 H 6.769140 10.780661 12.684792 7.977886 8.784666 39 H 7.115260 9.734610 9.771608 5.798446 7.453797 40 H 4.919228 7.364935 7.985751 3.632862 5.623065 41 H 6.569932 4.507313 2.584688 2.260651 3.777630 42 H 8.867063 4.503062 2.590631 5.991023 6.107764 43 H 7.359318 2.554553 4.506071 5.763337 5.428306 44 H 4.184249 2.295578 6.143229 3.359159 2.073841 45 H 3.537554 3.824178 6.767018 2.722671 2.043852 46 H 4.194043 4.642670 5.468903 2.622214 5.180118 47 H 3.433933 4.388665 6.570144 3.939313 5.960978 48 H 4.592905 3.472681 4.882119 3.366122 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430870 0.000000 9 N 9.147724 11.234540 7.628361 0.000000 10 C 1.317518 1.358390 5.736872 9.918251 0.000000 11 C 2.200682 1.319373 5.664839 11.310452 2.087643 12 C 2.439519 3.602997 3.364759 10.018017 3.476899 13 C 3.301690 4.418575 2.967515 10.000749 4.296871 14 C 4.615062 5.900382 2.476535 10.045636 5.733450 15 C 5.743263 6.937725 3.180581 10.374669 6.788143 16 C 4.728008 6.441582 1.300600 8.885656 5.997677 17 C 6.066237 8.066697 2.302805 7.749472 7.378446 18 C 5.261718 7.380619 1.381654 6.857168 6.564662 19 C 8.223102 10.367818 6.488265 1.157375 9.078999 20 C 5.635095 7.868866 2.467388 5.383664 6.855805 21 C 6.538590 8.783952 3.729576 4.825820 7.713979 22 C 7.252867 9.497955 4.874486 3.505066 8.320384 23 C 7.172215 9.381737 5.086604 2.591389 8.148440 24 C 6.356275 8.528086 4.254212 3.505784 7.336667 25 C 5.535238 7.732914 2.876030 4.827176 6.649438 26 C 4.024795 4.375998 4.427236 11.338629 4.659334 27 C 4.397750 4.489377 5.188989 11.516503 4.785075 28 C 5.478868 5.063076 6.534934 12.832003 5.629627 29 C 6.168854 5.515421 7.205524 13.915003 6.300033 30 C 5.909779 5.419536 6.682266 13.777837 6.204758 31 C 4.904889 4.867854 5.356777 12.554325 5.432168 32 H 2.098250 2.150949 6.358914 9.621213 1.081043 33 H 3.229598 2.145821 6.159265 12.256624 3.146701 34 H 3.247283 5.034997 1.921902 8.151837 4.388988 35 H 5.092099 6.132448 3.316679 10.937179 6.148049 36 H 6.940922 8.961248 3.345228 7.701380 8.237623 37 H 6.909115 9.105284 4.065550 5.629588 8.107816 38 H 8.080462 10.303854 5.830706 3.487061 9.115112 39 H 6.612056 8.674707 4.894370 3.488426 7.473352 40 H 5.129719 7.224979 2.532077 5.640190 6.222641 41 H 4.192833 4.561618 4.940473 10.718512 4.593369 42 H 7.114330 6.239469 8.278166 14.917362 7.123230 43 H 6.703119 6.085380 7.437888 14.684236 6.970040 44 H 3.265679 3.955729 4.074284 10.945431 4.121023 45 H 2.526190 4.182536 2.756087 9.189892 3.750483 46 H 5.640555 6.967686 3.005593 9.657230 6.670426 47 H 6.641358 7.925735 3.474153 10.553575 7.747656 48 H 6.090936 6.952288 4.187150 11.338883 6.994976 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390309 1.551730 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897335 3.918864 2.562479 1.535149 0.000000 16 C 5.462297 2.976795 2.526441 1.506924 2.481680 17 C 7.238836 4.809038 4.825405 3.916774 4.665142 18 C 6.685577 4.390987 4.275306 3.672914 4.351019 19 C 10.356981 8.948210 8.923157 8.919990 9.277835 20 C 7.390455 5.362292 5.285299 4.937237 5.489341 21 C 8.367604 6.395670 6.522431 6.143101 6.775316 22 C 9.239836 7.469639 7.586629 7.340320 7.892802 23 C 9.240809 7.658360 7.620758 7.538759 7.942800 24 C 8.365718 6.821796 6.596675 6.599959 6.885989 25 C 7.398100 5.630693 5.345471 5.240338 5.575169 26 C 3.312834 2.515549 1.525465 2.537307 2.998126 27 C 3.737149 3.583753 2.536301 3.621043 3.662777 28 C 4.395182 4.718872 3.806042 4.763716 4.652211 29 C 4.696292 5.076329 4.348339 5.118545 5.092274 30 C 4.360243 4.386168 3.844252 4.417104 4.634695 31 C 3.670217 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222008 6.637350 7.638458 33 H 1.080377 2.860910 3.596864 4.875091 5.921865 34 H 4.398300 2.663162 1.930601 2.483085 3.078381 35 H 4.910988 2.738476 2.163866 1.091745 2.153379 36 H 8.161839 5.770177 5.884930 4.952566 5.661675 37 H 8.608488 6.547863 6.811047 6.305423 7.047640 38 H 10.071927 8.327704 8.545709 8.269221 8.869945 39 H 8.615350 7.278289 6.938617 7.076340 7.229070 40 H 6.857435 5.149354 4.634103 4.619149 4.804649 41 H 4.031795 3.830088 2.733258 3.865106 3.816628 42 H 5.526353 6.123268 5.431144 6.168450 6.055146 43 H 5.001480 5.062517 4.689728 5.088633 5.345508 44 H 2.721171 1.089682 2.184854 2.813641 4.225609 45 H 3.297894 1.089290 2.176761 2.737410 4.183103 46 H 6.078142 4.222279 2.783732 2.169244 1.091266 47 H 6.848159 4.710951 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027196 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753901 2.487134 3.717497 1.398299 26 C 3.869697 6.254484 5.762257 10.289553 6.767928 27 C 4.877449 7.243607 6.562395 10.531972 7.378786 28 C 6.126999 8.530921 7.911052 11.867735 8.756128 29 C 6.576007 8.989274 8.554291 12.911496 9.549889 30 C 5.870042 8.218760 7.962998 12.723875 9.093440 31 C 4.531299 6.861287 6.611913 11.480051 7.764790 32 H 6.783717 7.981292 7.079326 8.876216 7.159771 33 H 5.740075 7.647951 7.230399 11.273068 8.084901 34 H 2.442194 4.191652 3.177048 7.095482 3.782120 35 H 2.120322 4.266942 4.331942 9.798163 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742069 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672822 3.401479 39 H 6.184364 5.870693 4.631904 2.673274 3.401474 40 H 3.784257 4.022112 2.686752 4.590301 2.148011 41 H 4.899969 7.146124 6.291429 9.776890 6.921500 42 H 7.639190 10.054558 9.629840 13.929530 10.619718 43 H 6.510719 8.774868 8.659406 13.612235 9.864804 44 H 3.388134 5.161111 5.010913 9.859632 6.123415 45 H 2.569085 3.955598 3.546949 8.106558 4.479195 46 H 2.769365 4.791848 4.198428 8.597350 5.102303 47 H 2.685190 4.464846 4.392072 9.447406 5.587841 48 H 3.436919 5.698820 5.407270 10.257796 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032422 9.071573 9.026776 7.926112 6.719302 27 C 8.703336 9.610444 9.367397 8.153324 7.070775 28 C 10.083444 10.991896 10.726403 9.491408 8.431876 29 C 10.839686 11.847093 11.707865 10.528273 9.388220 30 C 10.316902 11.423184 11.445983 10.361326 9.133631 31 C 8.963304 10.092329 10.174546 9.141105 7.882796 32 H 7.927740 8.366100 8.089287 7.331402 6.835802 33 H 9.088191 10.046045 10.105963 9.215020 8.166651 34 H 5.106425 5.996918 5.840255 4.727585 3.540149 35 H 6.797107 8.065535 8.393974 7.543046 6.170791 36 H 2.929189 4.246254 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264969 9.057833 8.683172 7.416195 6.434540 42 H 11.916422 12.913102 12.745513 11.545505 10.426889 43 H 11.040936 12.199302 12.305698 11.267742 10.007563 44 H 7.077491 8.229738 8.540644 7.772381 6.543791 45 H 5.410125 6.503485 6.798453 6.086512 4.904956 46 H 6.455419 7.445023 7.325304 6.172192 4.940601 47 H 6.782296 7.941034 8.096745 7.135102 5.821155 48 H 7.837372 8.942402 8.944947 7.837969 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628171 5.615804 6.433726 7.193976 7.204590 33 H 3.163602 3.684526 4.089175 4.080330 3.605680 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988915 5.045923 4.093914 36 H 7.308993 8.319238 9.601311 10.029618 9.215261 37 H 8.331981 9.143342 10.509178 11.151478 10.504548 38 H 10.046901 10.631507 12.014698 12.839852 12.369462 39 H 8.150168 8.193464 9.479075 10.608541 10.582953 40 H 5.905582 6.140438 7.479521 8.485586 8.323442 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987092 4.919337 4.974355 4.039228 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319658 3.649156 4.728182 5.434026 5.217847 47 H 4.008034 4.724401 5.634193 5.957529 5.405627 48 H 2.672064 3.194738 3.927611 4.237055 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469325 0.000000 33 H 3.109187 4.161249 0.000000 34 H 4.434734 5.019566 4.977600 0.000000 35 H 2.827616 7.126663 4.781721 3.484906 0.000000 36 H 7.860478 8.791872 8.575382 5.232234 5.211302 37 H 9.129088 8.388899 9.262221 5.634264 6.806500 38 H 11.023203 9.118752 10.880969 7.019149 8.931714 39 H 9.438486 7.378034 9.491090 5.013345 8.081843 40 H 7.131133 6.475394 7.588305 2.757601 5.632767 41 H 3.363394 5.280694 4.246713 3.182435 4.521076 42 H 3.383813 7.972711 4.844689 6.933306 6.052138 43 H 2.132467 7.990547 4.104382 6.554245 4.562396 44 H 2.799283 5.158585 2.679465 3.644367 2.562167 45 H 4.098633 4.601356 3.784785 2.558888 3.028509 46 H 4.242482 7.413630 6.257006 2.654903 3.060090 47 H 4.429262 8.595242 6.840420 3.883515 2.514430 48 H 3.070035 7.888266 5.749662 3.755771 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316920 0.000000 38 H 4.708628 2.456094 0.000000 39 H 6.282635 4.951591 4.297980 0.000000 40 H 4.744300 4.292190 4.950894 2.470332 0.000000 41 H 8.222074 8.816253 10.101252 7.353695 5.458238 42 H 11.090895 12.233742 13.911043 11.584789 9.504012 43 H 9.722475 11.144743 13.113694 11.542225 9.239784 44 H 6.056782 7.088076 9.033715 8.287160 6.107785 45 H 4.864078 5.513244 7.319432 6.656384 4.598438 46 H 5.799440 6.885694 8.469051 6.399414 4.061765 47 H 5.351844 6.962861 8.869229 7.554763 5.163893 48 H 6.691992 8.110932 9.929680 8.105632 5.719813 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973434 4.512983 0.000000 45 H 4.571465 7.186708 6.069032 1.770218 0.000000 46 H 3.490839 6.387823 6.051263 4.763351 4.411027 47 H 4.893581 6.870728 5.983909 4.909981 4.828810 48 H 3.557774 5.132189 4.545767 4.418208 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596440850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000017 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 611. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000036 0.000000620 0.000000208 2 9 0.000000350 0.000001047 0.000000625 3 9 -0.000000358 0.000000461 -0.000000001 4 8 -0.000000108 0.000000002 -0.000000062 5 7 0.000000713 -0.000000080 0.000000408 6 7 0.000000545 -0.000000546 0.000000157 7 7 0.000000917 -0.000000435 0.000000510 8 7 -0.000000143 0.000000008 -0.000000056 9 7 -0.000000459 -0.000002039 -0.000001055 10 6 0.000000873 -0.000000712 0.000000348 11 6 0.000000886 -0.000000209 0.000000559 12 6 0.000000553 0.000000238 0.000000387 13 6 0.000000032 0.000000250 0.000000155 14 6 -0.000000156 0.000000617 0.000000111 15 6 -0.000000547 0.000000820 -0.000000068 16 6 -0.000000179 0.000000423 0.000000100 17 6 -0.000000141 0.000000207 0.000000046 18 6 -0.000000127 -0.000000058 -0.000000316 19 6 -0.000000523 -0.000001652 -0.000000993 20 6 -0.000000239 -0.000000521 -0.000000308 21 6 -0.000000142 -0.000000671 -0.000000325 22 6 -0.000000139 -0.000001102 -0.000000554 23 6 -0.000000276 -0.000001342 -0.000000714 24 6 -0.000000481 -0.000001124 -0.000000651 25 6 -0.000000407 -0.000000742 -0.000000569 26 6 -0.000000012 0.000000553 0.000000245 27 6 -0.000000084 0.000000366 0.000000042 28 6 -0.000000070 0.000000585 0.000000034 29 6 -0.000000026 0.000000960 0.000000379 30 6 0.000000180 0.000001092 0.000000536 31 6 0.000000116 0.000000964 0.000000404 32 1 0.000000931 -0.000001053 0.000000241 33 1 0.000000866 0.000000229 0.000000663 34 1 -0.000000165 -0.000000128 -0.000000145 35 1 -0.000000015 0.000000888 0.000000304 36 1 -0.000000061 0.000000172 0.000000018 37 1 0.000000022 -0.000000540 -0.000000184 38 1 -0.000000103 -0.000001231 -0.000000501 39 1 -0.000000624 -0.000001272 -0.000000894 40 1 -0.000000509 -0.000000575 -0.000000567 41 1 -0.000000248 0.000000112 -0.000000114 42 1 -0.000000007 0.000001096 0.000000402 43 1 0.000000303 0.000001375 0.000000709 44 1 0.000000560 0.000000458 0.000000562 45 1 0.000000483 -0.000000011 0.000000345 46 1 -0.000000683 0.000000526 -0.000000275 47 1 -0.000000696 0.000000987 -0.000000105 48 1 -0.000000568 0.000000986 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000025 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= -2.36D-11 DEPred=-5.92D-11 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00205 0.00247 0.00303 0.00442 0.00753 Eigenvalues --- 0.00896 0.01029 0.01451 0.01557 0.01651 Eigenvalues --- 0.01822 0.01911 0.02045 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02265 0.02274 Eigenvalues --- 0.02296 0.02297 0.02307 0.02347 0.02492 Eigenvalues --- 0.02518 0.02560 0.03027 0.03266 0.04391 Eigenvalues --- 0.04756 0.04968 0.05205 0.05482 0.05546 Eigenvalues --- 0.05615 0.06006 0.06728 0.07024 0.07315 Eigenvalues --- 0.07512 0.08517 0.08544 0.09534 0.12765 Eigenvalues --- 0.15326 0.15790 0.15858 0.15990 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16033 0.16132 0.16275 0.17330 0.17661 Eigenvalues --- 0.18888 0.19506 0.21285 0.22034 0.22255 Eigenvalues --- 0.22853 0.23136 0.23328 0.23508 0.23790 Eigenvalues --- 0.24175 0.24585 0.24854 0.24995 0.25005 Eigenvalues --- 0.25285 0.25725 0.25862 0.26289 0.27018 Eigenvalues --- 0.28228 0.29539 0.29952 0.30306 0.31181 Eigenvalues --- 0.32543 0.33287 0.34075 0.34578 0.34673 Eigenvalues --- 0.34717 0.34964 0.35015 0.35133 0.35521 Eigenvalues --- 0.35542 0.35572 0.35601 0.35612 0.35807 Eigenvalues --- 0.35834 0.35958 0.36051 0.36315 0.36378 Eigenvalues --- 0.38907 0.40713 0.41052 0.42689 0.42793 Eigenvalues --- 0.43292 0.43716 0.46114 0.46237 0.46933 Eigenvalues --- 0.47147 0.47283 0.47596 0.47945 0.48062 Eigenvalues --- 0.48516 0.48783 0.50068 0.51789 0.52496 Eigenvalues --- 0.52819 0.53343 0.54058 0.56274 0.60114 Eigenvalues --- 0.64813 0.67365 1.31463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.06064395D-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: 0.93077 0.06923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 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-0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000007 0.000004 NO Predicted change in Energy=-1.795570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977901 7.926392 6.673198 2 9 0 -1.990495 10.818703 2.821775 3 9 0 2.366475 9.377826 -0.055851 4 8 0 1.084614 8.418769 4.468682 5 7 0 1.126040 11.196757 5.089682 6 7 0 2.141880 10.917882 5.937905 7 7 0 2.704295 12.620378 4.567920 8 7 0 -0.492102 7.381585 6.489923 9 7 0 3.768880 4.254819 11.990765 10 6 0 3.060135 11.794820 5.586280 11 6 0 1.482627 12.211055 4.283793 12 6 0 -0.101935 10.427912 5.115422 13 6 0 -0.055167 9.191385 4.179110 14 6 0 -1.350973 8.338846 4.373506 15 6 0 -1.368182 7.117347 3.443814 16 6 0 -1.477980 7.879385 5.803047 17 6 0 -2.193726 7.228944 8.033971 18 6 0 -0.874377 7.013032 7.765463 19 6 0 2.985233 4.722774 11.279125 20 6 0 0.121152 6.430270 8.682392 21 6 0 -0.114499 6.371653 10.060244 22 6 0 0.818101 5.810331 10.914304 23 6 0 2.013886 5.302258 10.397604 24 6 0 2.264571 5.362543 9.024197 25 6 0 1.322743 5.923038 8.178274 26 6 0 0.069152 9.649632 2.729422 27 6 0 1.178324 9.295782 1.965421 28 6 0 1.282397 9.735483 0.657628 29 6 0 0.319151 10.525753 0.057533 30 6 0 -0.792650 10.886044 0.808277 31 6 0 -0.894021 10.445767 2.114502 32 1 0 4.017942 11.846016 6.084917 33 1 0 0.829201 12.615841 3.524585 34 1 0 0.914570 7.975111 5.322574 35 1 0 -2.207736 8.974015 4.140216 36 1 0 -2.743983 7.003215 8.934593 37 1 0 -1.027670 6.782383 10.475249 38 1 0 0.628696 5.770975 11.980541 39 1 0 3.191999 4.968541 8.625215 40 1 0 1.511689 5.964484 7.112869 41 1 0 1.953721 8.678734 2.398027 42 1 0 0.439315 10.848515 -0.969358 43 1 0 -1.581453 11.502796 0.394752 44 1 0 -0.929531 11.081277 4.840459 45 1 0 -0.240711 10.104588 6.146322 46 1 0 -0.485631 6.499243 3.616764 47 1 0 -2.258788 6.512966 3.627392 48 1 0 -1.376637 7.427144 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916695 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648263 4.234180 4.799412 0.000000 5 N 5.481345 3.872869 5.596758 2.846853 0.000000 6 N 5.975100 5.176546 6.192522 3.085772 1.352474 7 N 7.665053 5.323167 5.657519 4.504079 2.188566 8 N 2.551392 5.245405 7.416440 2.765356 4.374311 9 N 9.342164 12.661965 13.165595 9.006969 10.139036 10 C 7.252862 5.839876 6.177108 4.068099 2.084469 11 C 6.630528 4.017302 5.257460 3.817595 1.343656 12 C 4.117700 2.996697 5.825615 2.421327 1.449036 13 C 4.045127 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994420 5.875211 2.438756 3.849176 15 C 3.697927 3.804503 5.595094 2.959774 5.056838 16 C 1.734686 4.217848 7.166020 2.939107 4.277238 17 C 1.718449 6.332035 9.531965 4.987433 5.952582 18 C 2.540095 6.337894 8.790240 4.084422 5.353973 19 C 8.187594 11.551839 12.269232 7.978400 9.147582 20 C 3.984893 7.619989 9.491388 4.757913 6.052831 21 C 4.699826 8.700060 10.841019 6.074053 7.037546 22 C 6.072423 9.922753 11.639106 6.958521 7.939435 23 C 6.758344 10.191144 11.225386 6.762270 7.981693 24 C 6.291584 9.292218 9.928754 5.611197 7.128444 25 C 4.977371 7.977290 8.990314 4.477326 6.114753 26 C 5.273278 2.370106 3.620679 2.360342 3.013542 27 C 6.427488 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669355 29 C 7.835448 3.614045 2.349921 4.948086 5.140412 30 C 6.923306 2.343832 3.605760 4.796888 4.701951 31 C 5.609948 1.357046 4.059773 3.683189 3.673735 32 H 8.040606 6.914100 6.821168 4.791936 3.126520 33 H 6.811661 3.416772 5.066308 4.309520 2.133411 34 H 4.120423 4.772778 5.744832 0.977179 3.236968 35 H 2.847221 2.277795 6.220405 3.354960 4.117782 36 H 2.453749 7.245153 10.610544 6.050315 6.880859 37 H 4.423545 8.706008 11.364885 6.574066 7.288998 38 H 6.769140 10.780664 12.684793 7.977888 8.784668 39 H 7.115260 9.734606 9.771601 5.798440 7.453781 40 H 4.919228 7.364932 7.985744 3.632854 5.623050 41 H 6.569931 4.507313 2.584688 2.260651 3.777632 42 H 8.867065 4.503062 2.590631 5.991024 6.107769 43 H 7.359322 2.554553 4.506071 5.763337 5.428310 44 H 4.184262 2.295577 6.143228 3.359159 2.073842 45 H 3.537562 3.824175 6.767019 2.722672 2.043851 46 H 4.194038 4.642668 5.468898 2.622216 5.180117 47 H 3.433924 4.388664 6.570141 3.939314 5.960977 48 H 4.592900 3.472678 4.882117 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443870 6.430863 0.000000 9 N 9.147713 11.234524 7.628361 0.000000 10 C 1.317518 1.358390 5.736863 9.918234 0.000000 11 C 2.200682 1.319373 5.664834 11.310440 2.087643 12 C 2.439519 3.602997 3.364757 10.018015 3.476899 13 C 3.301692 4.418574 2.967514 10.000748 4.296872 14 C 4.615061 5.900382 2.476535 10.045636 5.733450 15 C 5.743264 6.937725 3.180584 10.374673 6.788144 16 C 4.728005 6.441581 1.300600 8.885656 5.997675 17 C 6.066238 8.066702 2.302805 7.749472 7.378447 18 C 5.261713 7.380616 1.381654 6.857168 6.564657 19 C 8.223091 10.367803 6.488265 1.157375 9.078983 20 C 5.635087 7.868858 2.467388 5.383664 6.855795 21 C 6.538587 8.783950 3.729576 4.825820 7.713974 22 C 7.252862 9.497950 4.874487 3.505066 8.320377 23 C 7.172205 9.381724 5.086605 2.591389 8.148425 24 C 6.356260 8.528067 4.254212 3.505784 7.336647 25 C 5.535223 7.732897 2.876030 4.827176 6.649420 26 C 4.024801 4.376001 4.427235 11.338627 4.659340 27 C 4.397759 4.489380 5.188987 11.516502 4.785083 28 C 5.478878 5.063082 6.534933 12.832002 5.629638 29 C 6.168863 5.515429 7.205523 13.915001 6.300044 30 C 5.909786 5.419544 6.682265 13.777835 6.204767 31 C 4.904895 4.867860 5.356776 12.554324 5.432175 32 H 2.098250 2.150949 6.358905 9.621192 1.081043 33 H 3.229598 2.145821 6.159262 12.256614 3.146701 34 H 3.247279 5.034990 1.921900 8.151836 4.388983 35 H 5.092098 6.132449 3.316679 10.937179 6.148049 36 H 6.940924 8.961255 3.345228 7.701380 8.237626 37 H 6.909116 9.105288 4.065550 5.629588 8.107817 38 H 8.080459 10.303852 5.830707 3.487060 9.115108 39 H 6.612037 8.674681 4.894370 3.488426 7.473326 40 H 5.129700 7.224956 2.532076 5.640190 6.222618 41 H 4.192842 4.561618 4.940471 10.718510 4.593376 42 H 7.114340 6.239478 8.278165 14.917360 7.123242 43 H 6.703125 6.085389 7.437888 14.684235 6.970049 44 H 3.265678 3.955730 4.074285 10.945432 4.121023 45 H 2.526188 4.182536 2.756085 9.189893 3.750482 46 H 5.640556 6.967684 3.005596 9.657235 6.670426 47 H 6.641358 7.925734 3.474156 10.553578 7.747655 48 H 6.090940 6.952289 4.187153 11.338887 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390307 1.551731 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462297 2.976797 2.526442 1.506924 2.481680 17 C 7.238843 4.809046 4.825408 3.916774 4.665138 18 C 6.685577 4.390990 4.275307 3.672914 4.351019 19 C 10.356971 8.948209 8.923156 8.919990 9.277839 20 C 7.390451 5.362293 5.285299 4.937237 5.489343 21 C 8.367605 6.395675 6.522433 6.143102 6.775317 22 C 9.239834 7.469642 7.586630 7.340321 7.892803 23 C 9.240800 7.658359 7.620757 7.538760 7.942803 24 C 8.365703 6.821791 6.596672 6.599960 6.885993 25 C 7.398087 5.630689 5.345468 5.240338 5.575173 26 C 3.312834 2.515549 1.525465 2.537307 2.998125 27 C 3.737147 3.583754 2.536301 3.621042 3.662775 28 C 4.395182 4.718873 3.806042 4.763715 4.652208 29 C 4.696295 5.076330 4.348339 5.118545 5.092271 30 C 4.360247 4.386169 3.844252 4.417104 4.634692 31 C 3.670220 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222010 6.637350 7.638459 33 H 1.080377 2.860910 3.596861 4.875091 5.921862 34 H 4.398293 2.663161 1.930601 2.483086 3.078384 35 H 4.910990 2.738474 2.163866 1.091745 2.153379 36 H 8.161849 5.770186 5.884933 4.952566 5.661670 37 H 8.608496 6.547871 6.811051 6.305423 7.047639 38 H 10.071929 8.327709 8.545712 8.269222 8.869946 39 H 8.615329 7.278281 6.938612 7.076340 7.229075 40 H 6.857416 5.149346 4.634097 4.619149 4.804655 41 H 4.031791 3.830089 2.733258 3.865106 3.816626 42 H 5.526356 6.123268 5.431144 6.168450 6.055143 43 H 5.001486 5.062517 4.689728 5.088633 5.345506 44 H 2.721173 1.089682 2.184854 2.813643 4.225609 45 H 3.297895 1.089290 2.176761 2.737408 4.183102 46 H 6.078138 4.222279 2.783731 2.169243 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883810 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027196 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452214 2.418908 25 C 4.160895 3.753901 2.487134 3.717497 1.398299 26 C 3.869698 6.254486 5.762258 10.289552 6.767928 27 C 4.877448 7.243607 6.562394 10.531970 7.378785 28 C 6.126999 8.530921 7.911051 11.867733 8.756127 29 C 6.576007 8.989275 8.554291 12.911494 9.549889 30 C 5.870043 8.218763 7.962998 12.723873 9.093440 31 C 4.531300 6.861290 6.611914 11.480051 7.764790 32 H 6.783713 7.981290 7.079319 8.876196 7.159759 33 H 5.740077 7.647961 7.230400 11.273059 8.084899 34 H 2.442194 4.191652 3.177047 7.095480 3.782119 35 H 2.120322 4.266943 4.331942 9.798163 5.703133 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820339 2.742068 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672821 3.401479 39 H 6.184364 5.870693 4.631904 2.673274 3.401474 40 H 3.784256 4.022112 2.686752 4.590301 2.148011 41 H 4.899968 7.146123 6.291428 9.776888 6.921498 42 H 7.639190 10.054559 9.629840 13.929528 10.619718 43 H 6.510720 8.774871 8.659407 13.612234 9.864804 44 H 3.388139 5.161122 5.010919 9.859633 6.123418 45 H 2.569085 3.955606 3.546952 8.106559 4.479197 46 H 2.769365 4.791844 4.198428 8.597354 5.102306 47 H 2.685189 4.464840 4.392071 9.447410 5.587842 48 H 3.436919 5.698817 5.407271 10.257799 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032423 9.071574 9.026775 7.926109 6.719299 27 C 8.703337 9.610444 9.367396 8.153320 7.070771 28 C 10.083445 10.991897 10.726401 9.491404 8.431872 29 C 10.839687 11.847094 11.707864 10.528270 9.388216 30 C 10.316904 11.423186 11.445982 10.361323 9.133628 31 C 8.963307 10.092331 10.174545 9.141102 7.882794 32 H 7.927733 8.366090 8.089269 7.331378 6.835781 33 H 9.088195 10.046046 10.105956 9.215007 8.166640 34 H 5.106425 5.996918 5.840254 4.727582 3.540145 35 H 6.797107 8.065535 8.393974 7.543046 6.170790 36 H 2.929188 4.246253 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264970 9.057833 8.683170 7.416191 6.434535 42 H 11.916423 12.913102 12.745512 11.545502 10.426886 43 H 11.040938 12.199303 12.305697 11.267739 10.007561 44 H 7.077499 8.229744 8.540645 7.772379 6.543789 45 H 5.410131 6.503489 6.798454 6.086509 4.904954 46 H 6.455420 7.445025 7.325308 6.172198 4.940607 47 H 6.782295 7.941035 8.096748 7.135107 5.821160 48 H 7.837373 8.942404 8.944951 7.837974 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628178 5.615814 6.433741 7.193990 7.204601 33 H 3.163598 3.684518 4.089168 4.080326 3.605680 34 H 3.200499 3.617211 4.999593 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308995 8.319238 9.601312 10.029620 9.215264 37 H 8.331985 9.143345 10.509181 11.151482 10.504552 38 H 10.046904 10.631509 12.014699 12.839854 12.369464 39 H 8.150163 8.193458 9.479069 10.608536 10.582948 40 H 5.905576 6.140431 7.479514 8.485581 8.323437 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987091 4.919336 4.974353 4.039226 45 H 3.460954 4.488626 5.708052 6.128962 5.423102 46 H 3.319656 3.649152 4.728177 5.434021 5.217843 47 H 4.008033 4.724399 5.634191 5.957526 5.405625 48 H 2.672063 3.194736 3.927609 4.237052 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469333 0.000000 33 H 3.109187 4.161250 0.000000 34 H 4.434734 5.019561 4.977592 0.000000 35 H 2.827617 7.126662 4.781724 3.484906 0.000000 36 H 7.860482 8.791872 8.575396 5.232234 5.211303 37 H 9.129092 8.388897 9.262231 5.634266 6.806501 38 H 11.023206 9.118744 10.880973 7.019150 8.931714 39 H 9.438482 7.378004 9.491071 5.013341 8.081843 40 H 7.131129 6.475369 7.588288 2.757594 5.632767 41 H 3.363394 5.280705 4.246703 3.182435 4.521077 42 H 3.383813 7.972727 4.844686 6.933306 6.052138 43 H 2.132467 7.990557 4.104385 6.554245 4.562397 44 H 2.799281 5.158584 2.679468 3.644367 2.562167 45 H 4.098632 4.601355 3.784786 2.558888 3.028505 46 H 4.242479 7.413631 6.257000 2.654908 3.060089 47 H 4.429261 8.595242 6.840419 3.883517 2.514430 48 H 3.070033 7.888271 5.749659 3.755775 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316920 0.000000 38 H 4.708628 2.456094 0.000000 39 H 6.282635 4.951591 4.297980 0.000000 40 H 4.744300 4.292191 4.950894 2.470332 0.000000 41 H 8.222073 8.816255 10.101254 7.353688 5.458230 42 H 11.090897 12.233745 13.911045 11.584783 9.504006 43 H 9.722479 11.144748 13.113697 11.542221 9.239779 44 H 6.056795 7.088087 9.033723 8.287155 6.107779 45 H 4.864088 5.513253 7.319438 6.656379 4.598432 46 H 5.799436 6.885694 8.469053 6.399421 4.061773 47 H 5.351836 6.962857 8.869228 7.554771 5.163901 48 H 6.691988 8.110932 9.929681 8.105638 5.719818 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973433 4.512981 0.000000 45 H 4.571466 7.186708 6.069031 1.770219 0.000000 46 H 3.490836 6.387818 6.051259 4.763351 4.411027 47 H 4.893579 6.870725 5.983908 4.909982 4.828809 48 H 3.557774 5.132185 4.545764 4.418207 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595842997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000001 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2586 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1366 732. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000000660 0.000000174 2 9 0.000000322 0.000001061 0.000000610 3 9 -0.000000302 0.000000456 -0.000000049 4 8 -0.000000188 0.000000022 -0.000000081 5 7 0.000000615 -0.000000249 0.000000295 6 7 0.000000723 -0.000000476 0.000000395 7 7 0.000000997 -0.000000482 0.000000417 8 7 -0.000000212 -0.000000057 -0.000000120 9 7 -0.000000526 -0.000002017 -0.000001117 10 6 0.000000823 -0.000000790 0.000000349 11 6 0.000000854 0.000000096 0.000000543 12 6 0.000000338 0.000000050 0.000000380 13 6 0.000000142 0.000000478 0.000000103 14 6 -0.000000161 0.000000544 0.000000172 15 6 -0.000000495 0.000000781 -0.000000095 16 6 -0.000000309 0.000000492 -0.000000041 17 6 -0.000000065 0.000000230 0.000000017 18 6 -0.000000159 -0.000000126 -0.000000080 19 6 -0.000000268 -0.000001786 -0.000000772 20 6 -0.000000214 -0.000000509 -0.000000338 21 6 -0.000000080 -0.000000707 -0.000000378 22 6 -0.000000210 -0.000001049 -0.000000505 23 6 -0.000000480 -0.000001245 -0.000000738 24 6 -0.000000493 -0.000001131 -0.000000833 25 6 -0.000000442 -0.000000720 -0.000000529 26 6 0.000000071 0.000000512 0.000000210 27 6 -0.000000208 0.000000445 0.000000074 28 6 -0.000000130 0.000000574 0.000000188 29 6 0.000000017 0.000000947 0.000000338 30 6 0.000000156 0.000001117 0.000000486 31 6 0.000000253 0.000000836 0.000000563 32 1 0.000000889 -0.000001049 0.000000219 33 1 0.000000875 0.000000175 0.000000666 34 1 -0.000000135 -0.000000137 -0.000000172 35 1 -0.000000013 0.000000875 0.000000318 36 1 -0.000000053 0.000000198 0.000000029 37 1 0.000000031 -0.000000500 -0.000000173 38 1 -0.000000067 -0.000001204 -0.000000523 39 1 -0.000000613 -0.000001323 -0.000000889 40 1 -0.000000517 -0.000000610 -0.000000559 41 1 -0.000000248 0.000000135 -0.000000134 42 1 -0.000000011 0.000001106 0.000000389 43 1 0.000000271 0.000001389 0.000000686 44 1 0.000000645 0.000000421 0.000000586 45 1 0.000000510 0.000000062 0.000000320 46 1 -0.000000730 0.000000545 -0.000000290 47 1 -0.000000699 0.000000983 -0.000000109 48 1 -0.000000573 0.000000978 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000594 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 0.000000046 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= -1.64D-11 DEPred=-1.80D-12 R= 9.12D+00 Trust test= 9.12D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00240 0.00279 0.00312 0.00440 0.00730 Eigenvalues --- 0.00893 0.01032 0.01432 0.01572 0.01649 Eigenvalues --- 0.01822 0.01911 0.02062 0.02123 0.02126 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02262 0.02265 0.02274 Eigenvalues --- 0.02296 0.02298 0.02311 0.02348 0.02494 Eigenvalues --- 0.02519 0.02560 0.03028 0.03265 0.04390 Eigenvalues --- 0.04752 0.04957 0.05201 0.05478 0.05544 Eigenvalues --- 0.05617 0.06011 0.06735 0.07016 0.07235 Eigenvalues --- 0.07361 0.08491 0.08547 0.09543 0.12764 Eigenvalues --- 0.15325 0.15745 0.15850 0.15989 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16032 0.16127 0.16278 0.17321 0.17623 Eigenvalues --- 0.18888 0.19490 0.21297 0.22033 0.22202 Eigenvalues --- 0.22870 0.23155 0.23295 0.23472 0.23772 Eigenvalues --- 0.24171 0.24592 0.24855 0.24994 0.25005 Eigenvalues --- 0.25287 0.25735 0.25860 0.26227 0.26861 Eigenvalues --- 0.28222 0.29539 0.29914 0.30284 0.31103 Eigenvalues --- 0.32546 0.33294 0.34147 0.34575 0.34673 Eigenvalues --- 0.34714 0.34937 0.35009 0.35126 0.35520 Eigenvalues --- 0.35538 0.35572 0.35599 0.35611 0.35804 Eigenvalues --- 0.35835 0.35961 0.36046 0.36320 0.36408 Eigenvalues --- 0.38825 0.40664 0.41074 0.42672 0.42786 Eigenvalues --- 0.43259 0.43657 0.46090 0.46169 0.46935 Eigenvalues --- 0.47141 0.47282 0.47592 0.47897 0.48019 Eigenvalues --- 0.48497 0.48759 0.50047 0.51825 0.52473 Eigenvalues --- 0.52814 0.53328 0.54069 0.56209 0.60072 Eigenvalues --- 0.64655 0.67398 1.31396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.29562661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39849676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06143 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00001 0.00001 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26881 -0.00000 0.00000 0.00002 0.00002 1.26883 D6 -0.83885 0.00000 0.00000 0.00002 0.00002 -0.83884 D7 -2.93755 -0.00000 0.00000 0.00002 0.00002 -2.93753 D8 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 -0.00000 0.00000 -0.00000 -0.00000 3.11798 D10 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D11 -3.13427 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3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000038 0.000004 NO Predicted change in Energy=-2.353797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926441 6.673216 2 9 0 -1.990508 10.818681 2.821759 3 9 0 2.366496 9.377843 -0.055836 4 8 0 1.084620 8.418790 4.468695 5 7 0 1.126016 11.196776 5.089682 6 7 0 2.141845 10.917923 5.937927 7 7 0 2.704272 12.620396 4.567918 8 7 0 -0.492101 7.381575 6.489919 9 7 0 3.768869 4.254757 11.990740 10 6 0 3.060101 11.794859 5.586299 11 6 0 1.482611 12.211062 4.283780 12 6 0 -0.101953 10.427922 5.115418 13 6 0 -0.055168 9.191391 4.179112 14 6 0 -1.350966 8.338839 4.373505 15 6 0 -1.368153 7.117333 3.443823 16 6 0 -1.477975 7.879390 5.803049 17 6 0 -2.193712 7.228991 8.033988 18 6 0 -0.874370 7.013045 7.765467 19 6 0 2.985224 4.722726 11.279106 20 6 0 0.121156 6.430269 8.682391 21 6 0 -0.114471 6.371692 10.060249 22 6 0 0.818125 5.810355 10.914303 23 6 0 2.013882 5.302226 10.397591 24 6 0 2.264541 5.362471 9.024178 25 6 0 1.322718 5.922982 8.178260 26 6 0 0.069154 9.649633 2.729423 27 6 0 1.178335 9.295793 1.965429 28 6 0 1.282411 9.735490 0.657636 29 6 0 0.319158 10.525746 0.057532 30 6 0 -0.792651 10.886027 0.808267 31 6 0 -0.894024 10.445754 2.114494 32 1 0 4.017900 11.846070 6.084950 33 1 0 0.829194 12.615829 3.524554 34 1 0 0.914571 7.975121 5.322580 35 1 0 -2.207735 8.973996 4.140203 36 1 0 -2.743963 7.003282 8.934619 37 1 0 -1.027619 6.782465 10.475262 38 1 0 0.628740 5.771030 11.980545 39 1 0 3.191948 4.968426 8.625187 40 1 0 1.511643 5.964398 7.112851 41 1 0 1.953736 8.678756 2.398043 42 1 0 0.439325 10.848505 -0.969360 43 1 0 -1.581460 11.502768 0.394735 44 1 0 -0.929553 11.081279 4.840449 45 1 0 -0.240730 10.104601 6.146319 46 1 0 -0.485597 6.499239 3.616786 47 1 0 -2.258754 6.512943 3.627397 48 1 0 -1.376601 7.427121 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481303 3.872874 5.596755 2.846848 0.000000 6 N 5.975052 5.176552 6.192536 3.085779 1.352474 7 N 7.665011 5.323176 5.657503 4.504065 2.188566 8 N 2.551392 5.245409 7.416439 2.765359 4.374326 9 N 9.342163 12.661979 13.165586 9.006971 10.139078 10 C 7.252815 5.839884 6.177114 4.068096 2.084469 11 C 6.630490 4.017310 5.257437 3.817579 1.343656 12 C 4.117661 2.996699 5.825613 2.421325 1.449037 13 C 4.045112 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994419 5.875212 2.438756 3.849176 15 C 3.697955 3.804506 5.595098 2.959772 5.056836 16 C 1.734685 4.217843 7.166020 2.939107 4.277232 17 C 1.718449 6.332022 9.531963 4.987424 5.952550 18 C 2.540095 6.337892 8.790237 4.084418 5.353969 19 C 8.187594 11.551852 12.269223 7.978401 9.147620 20 C 3.984893 7.619993 9.491383 4.757911 6.052842 21 C 4.699827 8.700055 10.841001 6.074036 7.037527 22 C 6.072424 9.922752 11.639088 6.958507 7.939430 23 C 6.758344 10.191154 11.225378 6.762271 7.981724 24 C 6.291582 9.292237 9.928759 5.611215 7.128507 25 C 4.977368 7.977307 8.990321 4.477346 6.114811 26 C 5.273267 2.370106 3.620679 2.360342 3.013542 27 C 6.427483 3.618570 2.346054 2.654101 3.657517 28 C 7.590124 4.070470 1.346177 4.036953 4.669353 29 C 7.835442 3.614045 2.349921 4.948086 5.140412 30 C 6.923295 2.343832 3.605760 4.796888 4.701954 31 C 5.609934 1.357046 4.059773 3.683188 3.673737 32 H 8.040557 6.914109 6.821182 4.791937 3.126520 33 H 6.811629 3.416779 5.066264 4.309498 2.133410 34 H 4.120413 4.772779 5.744830 0.977179 3.236976 35 H 2.847219 2.277793 6.220403 3.354960 4.117786 36 H 2.453750 7.245137 10.610542 6.050305 6.880819 37 H 4.423547 8.705991 11.364859 6.574037 7.288947 38 H 6.769142 10.780658 12.684768 7.977866 8.784645 39 H 7.115257 9.734634 9.771616 5.798471 7.453873 40 H 4.919223 7.364957 7.985765 3.632898 5.623140 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867060 4.503062 2.590630 5.991024 6.107769 43 H 7.359310 2.554553 4.506071 5.763337 5.428314 44 H 4.184221 2.295580 6.143227 3.359158 2.073843 45 H 3.537516 3.824177 6.767018 2.722670 2.043850 46 H 4.194064 4.642672 5.468907 2.622215 5.180114 47 H 3.433968 4.388665 6.570144 3.939313 5.960977 48 H 4.592925 3.472684 4.882118 3.366120 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443886 6.430873 0.000000 9 N 9.147761 11.234570 7.628360 0.000000 10 C 1.317518 1.358390 5.736876 9.918284 0.000000 11 C 2.200682 1.319373 5.664846 11.310482 2.087643 12 C 2.439518 3.602998 3.364774 10.018048 3.476899 13 C 3.301697 4.418569 2.967520 10.000757 4.296873 14 C 4.615064 5.900379 2.476533 10.045631 5.733450 15 C 5.743268 6.937718 3.180565 10.374638 6.788143 16 C 4.727999 6.441574 1.300600 8.885655 5.997667 17 C 6.066197 8.066668 2.302805 7.749472 7.378407 18 C 5.261704 7.380608 1.381654 6.857168 6.564647 19 C 8.223135 10.367843 6.488264 1.157375 9.079027 20 C 5.635096 7.868866 2.467387 5.383664 6.855802 21 C 6.538556 8.783923 3.729574 4.825820 7.713941 22 C 7.252848 9.497937 4.874484 3.505066 8.320359 23 C 7.172240 9.381755 5.086603 2.591389 8.148459 24 C 6.356339 8.528135 4.254213 3.505784 7.336726 25 C 5.535296 7.732956 2.876031 4.827176 6.649489 26 C 4.024811 4.375996 4.427237 11.338632 4.659345 27 C 4.397771 4.489367 5.188988 11.516500 4.785089 28 C 5.478891 5.063071 6.534932 12.831998 5.629645 29 C 6.168876 5.515425 7.205523 13.915002 6.300054 30 C 5.909796 5.419546 6.682267 13.777841 6.204777 31 C 4.904904 4.867863 5.356779 12.554332 5.432183 32 H 2.098250 2.150949 6.358916 9.621248 1.081043 33 H 3.229598 2.145821 6.159271 12.256652 3.146701 34 H 3.247296 5.034989 1.921901 8.151839 4.388991 35 H 5.092102 6.132453 3.316681 10.937182 6.148053 36 H 6.940872 8.961211 3.345228 7.701380 8.237574 37 H 6.909046 9.105226 4.065546 5.629589 8.107743 38 H 8.080422 10.303818 5.830704 3.487061 9.115065 39 H 6.612155 8.674785 4.894371 3.488426 7.473448 40 H 5.129815 7.225050 2.532079 5.640190 6.222729 41 H 4.192855 4.561599 4.940470 10.718503 4.593378 42 H 7.114352 6.239474 8.278165 14.917359 7.123252 43 H 6.703135 6.085396 7.437890 14.684244 6.970060 44 H 3.265675 3.955735 4.074301 10.945467 4.121023 45 H 2.526179 4.182536 2.756106 9.189930 3.750477 46 H 5.640560 6.967674 3.005571 9.657189 6.670424 47 H 6.641360 7.925729 3.474136 10.553537 7.747655 48 H 6.090944 6.952282 4.187136 11.338851 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390299 1.551730 0.000000 14 C 4.799095 2.544551 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976792 2.526440 1.506924 2.481681 17 C 7.238815 4.809020 4.825397 3.916774 4.665151 18 C 6.685573 4.390988 4.275304 3.672912 4.351012 19 C 10.357008 8.948239 8.923164 8.919986 9.277806 20 C 7.390461 5.362304 5.285301 4.937234 5.489325 21 C 8.367586 6.395664 6.522422 6.143097 6.775307 22 C 9.239828 7.469641 7.586623 7.340315 7.892786 23 C 9.240830 7.658385 7.620764 7.538755 7.942773 24 C 8.365763 6.821840 6.596692 6.599956 6.885954 25 C 7.398141 5.630735 5.345489 5.240335 5.575137 26 C 3.312824 2.515549 1.525464 2.537307 2.998127 27 C 3.737128 3.583753 2.536300 3.621043 3.662777 28 C 4.395163 4.718872 3.806042 4.763716 4.652212 29 C 4.696284 5.076329 4.348339 5.118545 5.092276 30 C 4.360243 4.386169 3.844251 4.417104 4.634697 31 C 3.670219 3.103746 2.557294 3.122662 3.615287 32 H 3.131313 4.463666 5.222012 6.637351 7.638460 33 H 1.080377 2.860912 3.596848 4.875085 5.921850 34 H 4.398291 2.663169 1.930602 2.483081 3.078369 35 H 4.910993 2.738478 2.163867 1.091745 2.153379 36 H 8.161813 5.770154 5.884920 4.952566 5.661687 37 H 8.608447 6.547835 6.811027 6.305417 7.047640 38 H 10.071906 8.327696 8.545698 8.269216 8.869934 39 H 8.615418 7.278349 6.938644 7.076337 7.229028 40 H 6.857499 5.149415 4.634134 4.619147 4.804607 41 H 4.031767 3.830087 2.733258 3.865107 3.816627 42 H 5.526345 6.123267 5.431144 6.168450 6.055148 43 H 5.001488 5.062518 4.689727 5.088633 5.345511 44 H 2.721181 1.089682 2.184855 2.813646 4.225613 45 H 3.297898 1.089290 2.176761 2.737409 4.183102 46 H 6.078128 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418907 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877448 7.243602 6.562391 10.531968 7.378782 28 C 6.126999 8.530917 7.911048 11.867730 8.756124 29 C 6.576006 8.989270 8.554288 12.911494 9.549887 30 C 5.870041 8.218755 7.962996 12.723879 9.093440 31 C 4.531297 6.861280 6.611912 11.480058 7.764791 32 H 6.783705 7.981246 7.079306 8.876244 7.159764 33 H 5.740071 7.647940 7.230399 11.273093 8.084909 34 H 2.442190 4.191643 3.177042 7.095483 3.782117 35 H 2.120322 4.266944 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686750 4.590302 2.148010 41 H 4.899969 7.146119 6.291424 9.776882 6.921494 42 H 7.639189 10.054554 9.629837 13.929526 10.619715 43 H 6.510717 8.774863 8.659404 13.612241 9.864806 44 H 3.388135 5.161097 5.010919 9.859665 6.123431 45 H 2.569080 3.955575 3.546951 8.106594 4.479212 46 H 2.769365 4.791855 4.198416 8.597311 5.102280 47 H 2.685192 4.464863 4.392066 9.447372 5.587823 48 H 3.436919 5.698828 5.407263 10.257765 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071565 9.026778 7.926124 6.719314 27 C 8.703322 9.610430 9.367393 8.153331 7.070783 28 C 10.083430 10.991882 10.726397 9.491412 8.431882 29 C 10.839675 11.847083 11.707863 10.528280 9.388227 30 C 10.316895 11.423179 11.445985 10.361336 9.133641 31 C 8.963298 10.092325 10.174551 9.141118 7.882809 32 H 7.927692 8.366067 8.089305 7.331466 6.835856 33 H 9.088182 10.046044 10.105983 9.215058 8.166685 34 H 5.106410 5.996906 5.840255 4.727599 3.540165 35 H 6.797108 8.065537 8.393976 7.543049 6.170793 36 H 2.929194 4.246257 5.260320 5.271186 4.275164 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264952 9.057816 8.683164 7.416199 6.434546 42 H 11.916410 12.913091 12.745510 11.545510 10.426895 43 H 11.040931 12.199299 12.305703 11.267753 10.007574 44 H 7.077491 8.229747 8.540673 7.772426 6.543832 45 H 5.410120 6.503491 6.798484 6.086564 4.905007 46 H 6.455403 7.445000 7.325268 6.172147 4.940559 47 H 6.782292 7.941021 8.096714 7.135057 5.821113 48 H 7.837362 8.942386 8.944921 7.837935 6.554820 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615825 6.433754 7.194005 7.204614 33 H 3.163575 3.684482 4.089129 4.080297 3.605664 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045921 4.093912 36 H 7.308985 8.319233 9.601307 10.029613 9.215255 37 H 8.331962 9.143319 10.509157 11.151460 10.504533 38 H 10.046888 10.631488 12.014678 12.839837 12.369452 39 H 8.150189 8.193480 9.479088 10.608555 10.582970 40 H 5.905605 6.140458 7.479537 8.485602 8.323459 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987090 4.919335 4.974353 4.039227 45 H 3.460954 4.488625 5.708051 6.128961 5.423103 46 H 3.319661 3.649159 4.728186 5.434030 5.217851 47 H 4.008034 4.724401 5.634193 5.957530 5.405628 48 H 2.672064 3.194736 3.927611 4.237056 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109176 4.161249 0.000000 34 H 4.434733 5.019572 4.977585 0.000000 35 H 2.827614 7.126666 4.781726 3.484905 0.000000 36 H 7.860470 8.791814 8.575368 5.232224 5.211303 37 H 9.129073 8.388813 9.262193 5.634240 6.806501 38 H 11.023194 9.118692 10.880957 7.019132 8.931716 39 H 9.438507 7.378143 9.491145 5.013369 8.081847 40 H 7.131154 6.475490 7.588355 2.757639 5.632769 41 H 3.363394 5.280713 4.246665 3.182433 4.521076 42 H 3.383813 7.972743 4.844656 6.933305 6.052136 43 H 2.132468 7.990571 4.104379 6.554245 4.562394 44 H 2.799282 5.158583 2.679480 3.644374 2.562173 45 H 4.098633 4.601348 3.784792 2.558897 3.028511 46 H 4.242485 7.413631 6.256985 2.654889 3.060090 47 H 4.429262 8.595242 6.840410 3.883504 2.514429 48 H 3.070038 7.888273 5.749645 3.755758 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282629 4.951592 4.297980 0.000000 40 H 4.744292 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816227 10.101229 7.353709 5.458259 42 H 11.090892 12.233723 13.911027 11.584801 9.504026 43 H 9.722469 11.144730 13.113687 11.542244 9.239800 44 H 6.056763 7.088056 9.033714 8.287219 6.107841 45 H 4.864049 5.513214 7.319427 6.656453 4.598508 46 H 5.799451 6.885688 8.469032 6.399360 4.061711 47 H 5.351866 6.962872 8.869224 7.554706 5.163834 48 H 6.692004 8.110931 9.929668 8.105590 5.719774 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973432 4.512982 0.000000 45 H 4.571465 7.186707 6.069032 1.770219 0.000000 46 H 3.490841 6.387827 6.051267 4.763354 4.411025 47 H 4.893580 6.870728 5.983911 4.909986 4.828809 48 H 3.557771 5.132190 4.545771 4.418212 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598579104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000016 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 79. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000132 0.000000632 0.000000271 2 9 0.000000362 0.000001076 0.000000632 3 9 -0.000000206 0.000000409 -0.000000092 4 8 -0.000000014 -0.000000098 -0.000000137 5 7 0.000000604 -0.000000101 0.000000518 6 7 0.000000736 -0.000000624 0.000000208 7 7 0.000001054 -0.000000437 0.000000611 8 7 -0.000000257 0.000000180 -0.000000260 9 7 -0.000000455 -0.000002047 -0.000001046 10 6 0.000000844 -0.000000602 0.000000232 11 6 0.000000760 -0.000000246 0.000000450 12 6 0.000000499 0.000000255 0.000000344 13 6 -0.000000131 0.000000189 0.000000169 14 6 -0.000000110 0.000000793 0.000000083 15 6 -0.000000655 0.000000772 -0.000000091 16 6 0.000000148 0.000000249 0.000000087 17 6 -0.000000065 0.000000164 -0.000000040 18 6 -0.000000252 -0.000000121 0.000000084 19 6 -0.000000481 -0.000001667 -0.000000969 20 6 -0.000000243 -0.000000488 -0.000000455 21 6 -0.000000129 -0.000000702 -0.000000284 22 6 -0.000000252 -0.000001054 -0.000000503 23 6 -0.000000289 -0.000001338 -0.000000736 24 6 -0.000000447 -0.000001137 -0.000000717 25 6 -0.000000434 -0.000000690 -0.000000548 26 6 0.000000047 0.000000593 0.000000206 27 6 -0.000000108 0.000000381 0.000000072 28 6 -0.000000273 0.000000655 0.000000153 29 6 0.000000042 0.000000938 0.000000337 30 6 0.000000146 0.000001103 0.000000556 31 6 0.000000167 0.000000899 0.000000389 32 1 0.000000908 -0.000001074 0.000000253 33 1 0.000000868 0.000000240 0.000000668 34 1 -0.000000167 -0.000000115 -0.000000127 35 1 0.000000027 0.000000895 0.000000344 36 1 -0.000000089 0.000000196 0.000000017 37 1 0.000000041 -0.000000557 -0.000000167 38 1 -0.000000105 -0.000001222 -0.000000507 39 1 -0.000000615 -0.000001275 -0.000000903 40 1 -0.000000473 -0.000000604 -0.000000556 41 1 -0.000000253 0.000000113 -0.000000134 42 1 -0.000000013 0.000001099 0.000000397 43 1 0.000000292 0.000001378 0.000000715 44 1 0.000000588 0.000000438 0.000000541 45 1 0.000000412 0.000000032 0.000000337 46 1 -0.000000654 0.000000533 -0.000000254 47 1 -0.000000667 0.000001010 -0.000000105 48 1 -0.000000576 0.000000974 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000036 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= 2.36D-11 DEPred=-2.35D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00238 0.00256 0.00304 0.00441 0.00753 Eigenvalues --- 0.00902 0.01033 0.01441 0.01567 0.01649 Eigenvalues --- 0.01822 0.01911 0.02056 0.02123 0.02126 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02266 0.02274 Eigenvalues --- 0.02297 0.02298 0.02310 0.02348 0.02491 Eigenvalues --- 0.02518 0.02559 0.03027 0.03271 0.04393 Eigenvalues --- 0.04747 0.04977 0.05199 0.05473 0.05546 Eigenvalues --- 0.05615 0.06005 0.06735 0.07023 0.07329 Eigenvalues --- 0.07393 0.08501 0.08542 0.09541 0.12773 Eigenvalues --- 0.15302 0.15779 0.15847 0.15990 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16031 0.16119 0.16272 0.17323 0.17644 Eigenvalues --- 0.18892 0.19507 0.21283 0.22033 0.22252 Eigenvalues --- 0.22838 0.23138 0.23332 0.23490 0.23784 Eigenvalues --- 0.24168 0.24586 0.24858 0.24995 0.25005 Eigenvalues --- 0.25285 0.25721 0.25855 0.26259 0.27129 Eigenvalues --- 0.28216 0.29530 0.29933 0.30319 0.31090 Eigenvalues --- 0.32549 0.33300 0.34131 0.34572 0.34671 Eigenvalues --- 0.34718 0.34939 0.35005 0.35126 0.35518 Eigenvalues --- 0.35538 0.35572 0.35601 0.35612 0.35803 Eigenvalues --- 0.35832 0.35960 0.36047 0.36329 0.36396 Eigenvalues --- 0.38872 0.40734 0.41020 0.42670 0.42788 Eigenvalues --- 0.43315 0.43684 0.46109 0.46240 0.46922 Eigenvalues --- 0.47138 0.47282 0.47607 0.47883 0.47943 Eigenvalues --- 0.48498 0.48786 0.49964 0.51774 0.52490 Eigenvalues --- 0.52795 0.53279 0.54053 0.56265 0.60082 Eigenvalues --- 0.64773 0.67334 1.31363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.23481417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37532065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.012198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977897 7.926405 6.673204 2 9 0 -1.990501 10.818695 2.821768 3 9 0 2.366482 9.377830 -0.055846 4 8 0 1.084615 8.418778 4.468687 5 7 0 1.126032 11.196764 5.089683 6 7 0 2.141864 10.917897 5.937919 7 7 0 2.704293 12.620379 4.567923 8 7 0 -0.492101 7.381584 6.489922 9 7 0 3.768878 4.254797 11.990755 10 6 0 3.060122 11.794833 5.586295 11 6 0 1.482628 12.211053 4.283787 12 6 0 -0.101942 10.427918 5.115419 13 6 0 -0.055168 9.191388 4.179111 14 6 0 -1.350972 8.338846 4.373507 15 6 0 -1.368175 7.117345 3.443818 16 6 0 -1.477979 7.879388 5.803048 17 6 0 -2.193722 7.228957 8.033977 18 6 0 -0.874374 7.013037 7.765465 19 6 0 2.985231 4.722757 11.279117 20 6 0 0.121154 6.430270 8.682392 21 6 0 -0.114489 6.371666 10.060246 22 6 0 0.818110 5.810338 10.914303 23 6 0 2.013886 5.302248 10.397598 24 6 0 2.264563 5.362521 9.024190 25 6 0 1.322736 5.923022 8.178269 26 6 0 0.069152 9.649633 2.729421 27 6 0 1.178327 9.295785 1.965423 28 6 0 1.282401 9.735484 0.657630 29 6 0 0.319153 10.525748 0.057531 30 6 0 -0.792651 10.886036 0.808271 31 6 0 -0.894023 10.445762 2.114498 32 1 0 4.017924 11.846034 6.084941 33 1 0 0.829210 12.615830 3.524568 34 1 0 0.914570 7.975118 5.322577 35 1 0 -2.207736 8.974012 4.140213 36 1 0 -2.743977 7.003232 8.934601 37 1 0 -1.027653 6.782408 10.475253 38 1 0 0.628712 5.770991 11.980541 39 1 0 3.191984 4.968506 8.625204 40 1 0 1.511675 5.964459 7.112862 41 1 0 1.953725 8.678742 2.398033 42 1 0 0.439318 10.848508 -0.969361 43 1 0 -1.581457 11.502784 0.394743 44 1 0 -0.929538 11.081282 4.840451 45 1 0 -0.240722 10.104597 6.146319 46 1 0 -0.485621 6.499244 3.616770 47 1 0 -2.258778 6.512960 3.627395 48 1 0 -1.376629 7.427139 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916691 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648261 4.234180 4.799412 0.000000 5 N 5.481333 3.872875 5.596758 2.846850 0.000000 6 N 5.975083 5.176552 6.192534 3.085776 1.352474 7 N 7.665042 5.323177 5.657515 4.504070 2.188566 8 N 2.551392 5.245407 7.416439 2.765357 4.374313 9 N 9.342164 12.661972 13.165590 9.006970 10.139049 10 C 7.252846 5.839884 6.177118 4.068097 2.084469 11 C 6.630520 4.017311 5.257448 3.817584 1.343656 12 C 4.117691 2.996698 5.825614 2.421327 1.449036 13 C 4.045123 2.869847 4.882008 1.407085 2.499181 14 C 2.847033 2.994419 5.875211 2.438756 3.849175 15 C 3.697934 3.804501 5.595096 2.959774 5.056837 16 C 1.734686 4.217847 7.166020 2.939107 4.277235 17 C 1.718449 6.332033 9.531964 4.987430 5.952573 18 C 2.540095 6.337895 8.790238 4.084421 5.353971 19 C 8.187594 11.551845 12.269227 7.978400 9.147593 20 C 3.984893 7.619991 9.491385 4.757912 6.052833 21 C 4.699827 8.700061 10.841012 6.074047 7.037539 22 C 6.072424 9.922755 11.639099 6.958517 7.939433 23 C 6.758344 10.191149 11.225381 6.762270 7.981702 24 C 6.291583 9.292225 9.928753 5.611202 7.128463 25 C 4.977370 7.977296 8.990314 4.477332 6.114769 26 C 5.273275 2.370106 3.620679 2.360342 3.013544 27 C 6.427487 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669356 29 C 7.835448 3.614045 2.349921 4.948086 5.140415 30 C 6.923304 2.343832 3.605760 4.796888 4.701956 31 C 5.609945 1.357046 4.059773 3.683189 3.673739 32 H 8.040588 6.914109 6.821185 4.791937 3.126520 33 H 6.811658 3.416781 5.066282 4.309506 2.133411 34 H 4.120420 4.772779 5.744831 0.977179 3.236967 35 H 2.847221 2.277794 6.220406 3.354960 4.117783 36 H 2.453749 7.245151 10.610544 6.050312 6.880848 37 H 4.423546 8.706005 11.364876 6.574057 7.288982 38 H 6.769141 10.780665 12.684784 7.977881 8.784661 39 H 7.115259 9.734616 9.771603 5.798450 7.453808 40 H 4.919226 7.364940 7.985748 3.632867 5.623076 41 H 6.569931 4.507313 2.584688 2.260651 3.777630 42 H 8.867065 4.503062 2.590630 5.991024 6.107772 43 H 7.359320 2.554553 4.506071 5.763337 5.428316 44 H 4.184257 2.295578 6.143225 3.359158 2.073842 45 H 3.537549 3.824174 6.767019 2.722674 2.043851 46 H 4.194045 4.642666 5.468899 2.622216 5.180115 47 H 3.433934 4.388663 6.570143 3.939314 5.960977 48 H 4.592906 3.472676 4.882119 3.366125 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443871 6.430862 0.000000 9 N 9.147726 11.234533 7.628361 0.000000 10 C 1.317518 1.358390 5.736862 9.918245 0.000000 11 C 2.200682 1.319373 5.664835 11.310451 2.087643 12 C 2.439519 3.602997 3.364764 10.018029 3.476899 13 C 3.301695 4.418572 2.967516 10.000752 4.296874 14 C 4.615062 5.900381 2.476535 10.045635 5.733450 15 C 5.743267 6.937722 3.180579 10.374662 6.788145 16 C 4.728000 6.441577 1.300600 8.885656 5.997670 17 C 6.066222 8.066691 2.302805 7.749472 7.378431 18 C 5.261706 7.380611 1.381654 6.857168 6.564649 19 C 8.223102 10.367810 6.488265 1.157375 9.078991 20 C 5.635085 7.868856 2.467387 5.383664 6.855791 21 C 6.538572 8.783937 3.729576 4.825820 7.713957 22 C 7.252853 9.497941 4.874486 3.505066 8.320365 23 C 7.172212 9.381728 5.086604 2.591389 8.148430 24 C 6.356282 8.528082 4.254212 3.505784 7.336666 25 C 5.535243 7.732909 2.876030 4.827176 6.649436 26 C 4.024809 4.376002 4.427236 11.338630 4.659347 27 C 4.397769 4.489376 5.188987 11.516500 4.785091 28 C 5.478890 5.063081 6.534932 12.831999 5.629649 29 C 6.168875 5.515433 7.205523 13.915001 6.300057 30 C 5.909796 5.419552 6.682266 13.777838 6.204779 31 C 4.904903 4.867867 5.356777 12.554327 5.432185 32 H 2.098250 2.150949 6.358902 9.621202 1.081043 33 H 3.229598 2.145821 6.159263 12.256624 3.146701 34 H 3.247283 5.034984 1.921900 8.151837 4.388982 35 H 5.092098 6.132451 3.316679 10.937180 6.148050 36 H 6.940904 8.961242 3.345228 7.701380 8.237607 37 H 6.909088 9.105266 4.065549 5.629589 8.107787 38 H 8.080443 10.303838 5.830706 3.487061 9.115087 39 H 6.612072 8.674706 4.894370 3.488426 7.473359 40 H 5.129734 7.224979 2.532077 5.640190 6.222648 41 H 4.192852 4.561609 4.940470 10.718506 4.593381 42 H 7.114352 6.239483 8.278165 14.917359 7.123255 43 H 6.703135 6.085401 7.437889 14.684239 6.970062 44 H 3.265676 3.955732 4.074294 10.945449 4.121022 45 H 2.526184 4.182536 2.756093 9.189911 3.750480 46 H 5.640559 6.967678 3.005590 9.657221 6.670426 47 H 6.641359 7.925732 3.474150 10.553564 7.747655 48 H 6.090945 6.952288 4.187148 11.338877 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551731 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462295 2.976796 2.526441 1.506924 2.481680 17 C 7.238837 4.809041 4.825406 3.916775 4.665141 18 C 6.685575 4.390992 4.275307 3.672914 4.351017 19 C 10.356980 8.948222 8.923160 8.919989 9.277829 20 C 7.390452 5.362299 5.285300 4.937237 5.489337 21 C 8.367599 6.395675 6.522431 6.143101 6.775314 22 C 9.239831 7.469645 7.586629 7.340319 7.892798 23 C 9.240807 7.658371 7.620760 7.538758 7.942794 24 C 8.365718 6.821810 6.596679 6.599959 6.885981 25 C 7.398100 5.630706 5.345475 5.240337 5.575162 26 C 3.312830 2.515549 1.525465 2.537307 2.998125 27 C 3.737137 3.583753 2.536301 3.621042 3.662775 28 C 4.395173 4.718872 3.806042 4.763716 4.652209 29 C 4.696292 5.076329 4.348339 5.118545 5.092271 30 C 4.360250 4.386168 3.844252 4.417103 4.634692 31 C 3.670223 3.103746 2.557295 3.122662 3.615283 32 H 3.131313 4.463667 5.222012 6.637350 7.638461 33 H 1.080377 2.860911 3.596853 4.875088 5.921855 34 H 4.398286 2.663164 1.930601 2.483085 3.078382 35 H 4.910992 2.738474 2.163866 1.091745 2.153379 36 H 8.161842 5.770180 5.884931 4.952566 5.661674 37 H 8.608481 6.547863 6.811044 6.305422 7.047639 38 H 10.071922 8.327709 8.545708 8.269220 8.869942 39 H 8.615352 7.278305 6.938622 7.076339 7.229061 40 H 6.857437 5.149370 4.634109 4.619148 4.804640 41 H 4.031776 3.830088 2.733258 3.865106 3.816627 42 H 5.526354 6.123268 5.431144 6.168450 6.055143 43 H 5.001492 5.062517 4.689728 5.088633 5.345505 44 H 2.721176 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737406 4.183101 46 H 6.078131 4.222279 2.783731 2.169243 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254484 5.762257 10.289554 6.767928 27 C 4.877448 7.243606 6.562393 10.531969 7.378784 28 C 6.126999 8.530920 7.911050 11.867731 8.756125 29 C 6.576007 8.989274 8.554291 12.911494 9.549888 30 C 5.870043 8.218762 7.962998 12.723876 9.093440 31 C 4.531300 6.861289 6.611914 11.480054 7.764791 32 H 6.783707 7.981271 7.079308 8.876203 7.159752 33 H 5.740076 7.647960 7.230401 11.273068 8.084902 34 H 2.442192 4.191649 3.177046 7.095481 3.782117 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686752 4.590302 2.148011 41 H 4.899968 7.146122 6.291426 9.776884 6.921496 42 H 7.639190 10.054558 9.629840 13.929527 10.619717 43 H 6.510719 8.774871 8.659407 13.612237 9.864806 44 H 3.388142 5.161122 5.010925 9.859649 6.123428 45 H 2.569084 3.955599 3.546955 8.106577 4.479206 46 H 2.769365 4.791847 4.198425 8.597341 5.102299 47 H 2.685189 4.464845 4.392069 9.447397 5.587835 48 H 3.436919 5.698819 5.407269 10.257790 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032420 9.071572 9.026776 7.926113 6.719303 27 C 8.703332 9.610440 9.367394 8.153322 7.070773 28 C 10.083440 10.991892 10.726399 9.491405 8.431874 29 C 10.839684 11.847090 11.707863 10.528272 9.388219 30 C 10.316902 11.423185 11.445983 10.361327 9.133632 31 C 8.963305 10.092330 10.174548 9.141107 7.882799 32 H 7.927710 8.366072 8.089271 7.331398 6.835797 33 H 9.088193 10.046046 10.105963 9.215019 8.166651 34 H 5.106420 5.996914 5.840254 4.727587 3.540151 35 H 6.797107 8.065536 8.393975 7.543046 6.170791 36 H 2.929191 4.246255 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264963 9.057827 8.683166 7.416192 6.434537 42 H 11.916419 12.913099 12.745510 11.545503 10.426887 43 H 11.040938 12.199303 12.305700 11.267744 10.007565 44 H 7.077503 8.229751 8.540660 7.772398 6.543807 45 H 5.410132 6.503495 6.798469 6.086532 4.904976 46 H 6.455416 7.445018 7.325296 6.172183 4.940593 47 H 6.782293 7.941029 8.096736 7.135090 5.821144 48 H 7.837370 8.942399 8.944942 7.837963 6.554844 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615827 6.433756 7.194007 7.204615 33 H 3.163586 3.684496 4.089146 4.080312 3.605675 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308993 8.319237 9.601311 10.029619 9.215263 37 H 8.331978 9.143337 10.509174 11.151476 10.504548 38 H 10.046900 10.631502 12.014693 12.839849 12.369462 39 H 8.150171 8.193463 9.479073 10.608540 10.582954 40 H 5.905585 6.140438 7.479520 8.485586 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319655 3.649152 4.728177 5.434021 5.217842 47 H 4.008033 4.724400 5.634192 5.957527 5.405625 48 H 2.672063 3.194738 3.927610 4.237052 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469344 0.000000 33 H 3.109184 4.161250 0.000000 34 H 4.434734 5.019561 4.977584 0.000000 35 H 2.827616 7.126663 4.781726 3.484906 0.000000 36 H 7.860480 8.791848 8.575394 5.232231 5.211303 37 H 9.129088 8.388861 9.262223 5.634257 6.806501 38 H 11.023204 9.118717 10.880971 7.019144 8.931715 39 H 9.438489 7.378041 9.491089 5.013350 8.081844 40 H 7.131136 6.475401 7.588304 2.757608 5.632767 41 H 3.363394 5.280715 4.246679 3.182435 4.521077 42 H 3.383813 7.972745 4.844671 6.933306 6.052139 43 H 2.132467 7.990572 4.104387 6.554245 4.562396 44 H 2.799280 5.158583 2.679474 3.644370 2.562169 45 H 4.098631 4.601352 3.784789 2.558892 3.028503 46 H 4.242478 7.413633 6.256989 2.654904 3.060089 47 H 4.429260 8.595243 6.840414 3.883514 2.514431 48 H 3.070032 7.888276 5.749650 3.755772 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316925 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816245 10.101245 7.353693 5.458237 42 H 11.090896 12.233739 13.911040 11.584787 9.504011 43 H 9.722479 11.144744 13.113696 11.542227 9.239785 44 H 6.056794 7.088084 9.033727 8.287179 6.107802 45 H 4.864079 5.513244 7.319440 6.656408 4.598460 46 H 5.799440 6.885693 8.469047 6.399402 4.061754 47 H 5.351842 6.962861 8.869226 7.554750 5.163880 48 H 6.691991 8.110932 9.929677 8.105624 5.719805 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512979 0.000000 45 H 4.571467 7.186708 6.069030 1.770219 0.000000 46 H 3.490837 6.387817 6.051258 4.763353 4.411027 47 H 4.893580 6.870726 5.983907 4.909984 4.828807 48 H 3.557776 5.132186 4.545762 4.418207 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595640859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000011 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2984 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3247 2628. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000086 0.000000746 0.000000187 2 9 0.000000312 0.000001059 0.000000613 3 9 -0.000000282 0.000000450 -0.000000060 4 8 -0.000000185 -0.000000013 -0.000000064 5 7 0.000000702 -0.000000113 0.000000142 6 7 0.000000690 -0.000000387 0.000000503 7 7 0.000000937 -0.000000430 0.000000288 8 7 -0.000000289 -0.000000120 0.000000047 9 7 -0.000000578 -0.000001987 -0.000001168 10 6 0.000000838 -0.000000975 0.000000414 11 6 0.000000772 0.000000049 0.000000625 12 6 0.000000346 -0.000000063 0.000000357 13 6 0.000000181 0.000000584 0.000000110 14 6 -0.000000180 0.000000484 0.000000133 15 6 -0.000000473 0.000000782 -0.000000105 16 6 -0.000000142 0.000000424 0.000000055 17 6 0.000000056 0.000000228 -0.000000014 18 6 -0.000000080 -0.000000106 -0.000000228 19 6 -0.000000080 -0.000001901 -0.000000601 20 6 -0.000000234 -0.000000494 -0.000000369 21 6 -0.000000074 -0.000000681 -0.000000491 22 6 -0.000000263 -0.000001009 -0.000000454 23 6 -0.000000585 -0.000001188 -0.000000776 24 6 -0.000000506 -0.000001124 -0.000000986 25 6 -0.000000508 -0.000000712 -0.000000503 26 6 0.000000029 0.000000506 0.000000264 27 6 -0.000000148 0.000000438 0.000000037 28 6 -0.000000171 0.000000582 0.000000235 29 6 0.000000008 0.000000959 0.000000320 30 6 0.000000185 0.000001111 0.000000457 31 6 0.000000253 0.000000853 0.000000555 32 1 0.000000928 -0.000001025 0.000000229 33 1 0.000000905 0.000000160 0.000000691 34 1 -0.000000143 -0.000000142 -0.000000182 35 1 -0.000000060 0.000000897 0.000000313 36 1 -0.000000061 0.000000213 0.000000040 37 1 0.000000039 -0.000000476 -0.000000155 38 1 -0.000000047 -0.000001187 -0.000000500 39 1 -0.000000604 -0.000001365 -0.000000880 40 1 -0.000000524 -0.000000635 -0.000000524 41 1 -0.000000244 0.000000139 -0.000000143 42 1 -0.000000021 0.000001102 0.000000403 43 1 0.000000269 0.000001376 0.000000688 44 1 0.000000639 0.000000428 0.000000570 45 1 0.000000510 0.000000073 0.000000326 46 1 -0.000000739 0.000000545 -0.000000290 47 1 -0.000000717 0.000000971 -0.000000106 48 1 -0.000000575 0.000000974 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000091 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 104 DE= -2.91D-11 DEPred=-1.01D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00240 0.00296 0.00392 0.00442 0.00734 Eigenvalues --- 0.00899 0.01034 0.01419 0.01597 0.01645 Eigenvalues --- 0.01823 0.01911 0.02075 0.02123 0.02125 Eigenvalues --- 0.02177 0.02191 0.02217 0.02224 0.02232 Eigenvalues --- 0.02239 0.02241 0.02262 0.02266 0.02274 Eigenvalues --- 0.02296 0.02299 0.02317 0.02351 0.02500 Eigenvalues --- 0.02520 0.02558 0.03032 0.03273 0.04400 Eigenvalues --- 0.04740 0.04954 0.05197 0.05462 0.05542 Eigenvalues --- 0.05616 0.06012 0.06736 0.06950 0.07085 Eigenvalues --- 0.07421 0.08469 0.08543 0.09540 0.12772 Eigenvalues --- 0.15224 0.15734 0.15842 0.15990 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16029 0.16110 0.16269 0.17305 0.17576 Eigenvalues --- 0.18899 0.19495 0.21301 0.22031 0.22197 Eigenvalues --- 0.22896 0.23200 0.23316 0.23472 0.23768 Eigenvalues --- 0.24156 0.24600 0.24855 0.24994 0.25006 Eigenvalues --- 0.25277 0.25737 0.25851 0.26274 0.26949 Eigenvalues --- 0.28159 0.29539 0.29892 0.30293 0.30951 Eigenvalues --- 0.32531 0.33296 0.34154 0.34563 0.34666 Eigenvalues --- 0.34716 0.34884 0.35000 0.35127 0.35515 Eigenvalues --- 0.35535 0.35571 0.35599 0.35609 0.35797 Eigenvalues --- 0.35826 0.35955 0.36044 0.36331 0.36405 Eigenvalues --- 0.38798 0.40686 0.41048 0.42638 0.42775 Eigenvalues --- 0.43252 0.43614 0.46054 0.46163 0.46921 Eigenvalues --- 0.47142 0.47279 0.47599 0.47864 0.47916 Eigenvalues --- 0.48477 0.48766 0.49909 0.51756 0.52480 Eigenvalues --- 0.52786 0.53260 0.54045 0.56216 0.60064 Eigenvalues --- 0.64653 0.67310 1.31281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.85117548D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40161380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 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0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.789174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926467 6.673226 2 9 0 -1.990517 10.818665 2.821747 3 9 0 2.366509 9.377853 -0.055827 4 8 0 1.084623 8.418805 4.468702 5 7 0 1.126003 11.196788 5.089683 6 7 0 2.141821 10.917948 5.937945 7 7 0 2.704261 12.620405 4.567921 8 7 0 -0.492099 7.381571 6.489918 9 7 0 3.768862 4.254720 11.990725 10 6 0 3.060078 11.794884 5.586319 11 6 0 1.482605 12.211064 4.283772 12 6 0 -0.101964 10.427931 5.115414 13 6 0 -0.055169 9.191396 4.179113 14 6 0 -1.350962 8.338836 4.373505 15 6 0 -1.368137 7.117326 3.443828 16 6 0 -1.477973 7.879394 5.803050 17 6 0 -2.193702 7.229016 8.033998 18 6 0 -0.874365 7.013053 7.765470 19 6 0 2.985220 4.722696 11.279093 20 6 0 0.121158 6.430268 8.682390 21 6 0 -0.114453 6.371718 10.060252 22 6 0 0.818142 5.810372 10.914303 23 6 0 2.013880 5.302207 10.397582 24 6 0 2.264524 5.362426 9.024165 25 6 0 1.322703 5.922947 8.178252 26 6 0 0.069154 9.649634 2.729422 27 6 0 1.178341 9.295799 1.965434 28 6 0 1.282418 9.735493 0.657639 29 6 0 0.319162 10.525740 0.057529 30 6 0 -0.792653 10.886014 0.808259 31 6 0 -0.894028 10.445745 2.114487 32 1 0 4.017871 11.846104 6.084982 33 1 0 0.829198 12.615818 3.524532 34 1 0 0.914572 7.975130 5.322584 35 1 0 -2.207734 8.973987 4.140196 36 1 0 -2.743952 7.003318 8.934633 37 1 0 -1.027585 6.782519 10.475270 38 1 0 0.628770 5.771067 11.980547 39 1 0 3.191916 4.968353 8.625168 40 1 0 1.511615 5.964343 7.112839 41 1 0 1.953745 8.678770 2.398053 42 1 0 0.439330 10.848497 -0.969364 43 1 0 -1.581465 11.502748 0.394722 44 1 0 -0.929566 11.081283 4.840439 45 1 0 -0.240745 10.104612 6.146316 46 1 0 -0.485578 6.499238 3.616796 47 1 0 -2.258735 6.512931 3.627401 48 1 0 -1.376584 7.427110 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916663 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648249 4.234180 4.799413 0.000000 5 N 5.481280 3.872881 5.596754 2.846844 0.000000 6 N 5.975023 5.176559 6.192550 3.085784 1.352474 7 N 7.664988 5.323188 5.657497 4.504056 2.188566 8 N 2.551392 5.245412 7.416438 2.765361 4.374333 9 N 9.342163 12.661990 13.165580 9.006973 10.139102 10 C 7.252787 5.839895 6.177126 4.068096 2.084469 11 C 6.630471 4.017321 5.257422 3.817567 1.343657 12 C 4.117641 2.996701 5.825612 2.421325 1.449037 13 C 4.045104 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994417 5.875213 2.438757 3.849176 15 C 3.697970 3.804505 5.595100 2.959772 5.056836 16 C 1.734685 4.217841 7.166021 2.939106 4.277229 17 C 1.718450 6.332016 9.531962 4.987419 5.952533 18 C 2.540095 6.337892 8.790235 4.084416 5.353966 19 C 8.187593 11.551861 12.269217 7.978403 9.147641 20 C 3.984893 7.619996 9.491380 4.757910 6.052848 21 C 4.699828 8.700052 10.840990 6.074024 7.037513 22 C 6.072425 9.922753 11.639077 6.958498 7.939424 23 C 6.758343 10.191162 11.225373 6.762271 7.981741 24 C 6.291580 9.292250 9.928762 5.611226 7.128545 25 C 4.977366 7.977319 8.990325 4.477359 6.114846 26 C 5.273261 2.370106 3.620679 2.360342 3.013544 27 C 6.427481 3.618570 2.346054 2.654102 3.657517 28 C 7.590123 4.070471 1.346177 4.036954 4.669354 29 C 7.835440 3.614045 2.349920 4.948086 5.140415 30 C 6.923290 2.343832 3.605760 4.796888 4.701959 31 C 5.609927 1.357046 4.059773 3.683188 3.673742 32 H 8.040526 6.914120 6.821202 4.791939 3.126520 33 H 6.811615 3.416790 5.066232 4.309480 2.133410 34 H 4.120407 4.772779 5.744829 0.977179 3.236978 35 H 2.847218 2.277791 6.220403 3.354960 4.117788 36 H 2.453750 7.245130 10.610542 6.050300 6.880798 37 H 4.423549 8.705982 11.364842 6.574018 7.288913 38 H 6.769144 10.780655 12.684752 7.977852 8.784628 39 H 7.115255 9.734653 9.771625 5.798492 7.453928 40 H 4.919220 7.364974 7.985778 3.632927 5.623196 41 H 6.569928 4.507313 2.584688 2.260651 3.777624 42 H 8.867058 4.503062 2.590630 5.991024 6.107772 43 H 7.359304 2.554554 4.506071 5.763337 5.428320 44 H 4.184202 2.295583 6.143224 3.359157 2.073844 45 H 3.537490 3.824177 6.767017 2.722671 2.043849 46 H 4.194079 4.642671 5.468910 2.622215 5.180112 47 H 3.433992 4.388664 6.570146 3.939313 5.960976 48 H 4.592938 3.472683 4.882120 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443892 6.430877 0.000000 9 N 9.147788 11.234593 7.628360 0.000000 10 C 1.317518 1.358390 5.736880 9.918310 0.000000 11 C 2.200682 1.319373 5.664851 11.310504 2.087643 12 C 2.439518 3.602998 3.364784 10.018070 3.476899 13 C 3.301702 4.418566 2.967523 10.000763 4.296876 14 C 4.615065 5.900378 2.476531 10.045629 5.733451 15 C 5.743271 6.937715 3.180555 10.374619 6.788145 16 C 4.727993 6.441569 1.300600 8.885655 5.997662 17 C 6.066171 8.066648 2.302805 7.749471 7.378381 18 C 5.261696 7.380602 1.381653 6.857167 6.564637 19 C 8.223159 10.367862 6.488264 1.157375 9.079049 20 C 5.635099 7.868867 2.467387 5.383664 6.855802 21 C 6.538532 8.783902 3.729572 4.825820 7.713914 22 C 7.252835 9.497924 4.874483 3.505066 8.320342 23 C 7.172258 9.381769 5.086602 2.591389 8.148475 24 C 6.356386 8.528174 4.254213 3.505784 7.336772 25 C 5.535338 7.732990 2.876032 4.827176 6.649529 26 C 4.024821 4.375997 4.427239 11.338636 4.659354 27 C 4.397784 4.489363 5.188988 11.516499 4.785098 28 C 5.478905 5.063069 6.534932 12.831996 5.629658 29 C 6.168889 5.515429 7.205523 13.915002 6.300068 30 C 5.909808 5.419556 6.682268 13.777846 6.204792 31 C 4.904914 4.867871 5.356781 12.554338 5.432195 32 H 2.098250 2.150949 6.358920 9.621275 1.081043 33 H 3.229598 2.145821 6.159276 12.256672 3.146701 34 H 3.247305 5.034986 1.921901 8.151842 4.388995 35 H 5.092103 6.132456 3.316682 10.937183 6.148055 36 H 6.940839 8.961186 3.345228 7.701379 8.237541 37 H 6.908997 9.105183 4.065543 5.629590 8.107691 38 H 8.080394 10.303791 5.830702 3.487061 9.115031 39 H 6.612228 8.674846 4.894372 3.488426 7.473521 40 H 5.129887 7.225107 2.532081 5.640191 6.222798 41 H 4.192866 4.561588 4.940470 10.718500 4.593384 42 H 7.114366 6.239479 8.278165 14.917358 7.123268 43 H 6.703147 6.085409 7.437892 14.684250 6.970075 44 H 3.265672 3.955737 4.074314 10.945492 4.121022 45 H 2.526174 4.182535 2.756120 9.189957 3.750473 46 H 5.640563 6.967668 3.005558 9.657163 6.670424 47 H 6.641362 7.925727 3.474124 10.553513 7.747655 48 H 6.090950 6.952281 4.187127 11.338831 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799094 2.544551 1.563243 0.000000 15 C 5.897322 3.918865 2.562479 1.535149 0.000000 16 C 5.462288 2.976791 2.526439 1.506924 2.481681 17 C 7.238800 4.809008 4.825392 3.916775 4.665158 18 C 6.685570 4.390990 4.275303 3.672911 4.351008 19 C 10.357027 8.948259 8.923170 8.919983 9.277788 20 C 7.390465 5.362313 5.285303 4.937233 5.489315 21 C 8.367573 6.395658 6.522415 6.143094 6.775302 22 C 9.239822 7.469642 7.586618 7.340312 7.892777 23 C 9.240845 7.658403 7.620768 7.538752 7.942757 24 C 8.365798 6.821872 6.596705 6.599955 6.885932 25 C 7.398172 5.630766 5.345503 5.240334 5.575117 26 C 3.312819 2.515549 1.525465 2.537308 2.998127 27 C 3.737116 3.583752 2.536300 3.621044 3.662778 28 C 4.395153 4.718871 3.806042 4.763717 4.652214 29 C 4.696280 5.076329 4.348338 5.118545 5.092277 30 C 4.360246 4.386169 3.844252 4.417103 4.634697 31 C 3.670222 3.103747 2.557295 3.122661 3.615287 32 H 3.131313 4.463666 5.222017 6.637353 7.638463 33 H 1.080376 2.860913 3.596838 4.875082 5.921842 34 H 4.398287 2.663174 1.930603 2.483079 3.078362 35 H 4.910996 2.738480 2.163867 1.091745 2.153379 36 H 8.161795 5.770139 5.884914 4.952567 5.661696 37 H 8.608414 6.547813 6.811011 6.305413 7.047641 38 H 10.071889 8.327689 8.545689 8.269212 8.869928 39 H 8.615470 7.278393 6.938664 7.076337 7.229001 40 H 6.857549 5.149461 4.634159 4.619147 4.804579 41 H 4.031750 3.830086 2.733257 3.865108 3.816629 42 H 5.526341 6.123267 5.431144 6.168451 6.055149 43 H 5.001495 5.062518 4.689728 5.088632 5.345511 44 H 2.721185 1.089682 2.184856 2.813649 4.225616 45 H 3.297899 1.089290 2.176761 2.737409 4.183101 46 H 6.078120 4.222279 2.783732 2.169244 1.091266 47 H 6.848150 4.710952 3.512017 2.171325 1.091859 48 H 5.883799 4.244583 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196428 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869695 6.254474 5.762254 10.289560 6.767928 27 C 4.877448 7.243600 6.562389 10.531967 7.378781 28 C 6.126999 8.530915 7.911046 11.867728 8.756122 29 C 6.576006 8.989268 8.554287 12.911494 9.549886 30 C 5.870040 8.218752 7.962995 12.723882 9.093441 31 C 4.531296 6.861276 6.611911 11.480063 7.764793 32 H 6.783699 7.981216 7.079294 8.876266 7.159761 33 H 5.740069 7.647931 7.230399 11.273111 8.084915 34 H 2.442188 4.191637 3.177039 7.095485 3.782116 35 H 2.120322 4.266944 4.331944 9.798168 5.703137 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742078 2.723901 4.581660 2.158265 38 H 6.858927 5.066282 4.644225 2.672822 3.401478 39 H 6.184365 5.870687 4.631903 2.673273 3.401474 40 H 3.784257 4.022103 2.686749 4.590302 2.148010 41 H 4.899969 7.146117 6.291422 9.776878 6.921491 42 H 7.639189 10.054552 9.629836 13.929526 10.619714 43 H 6.510716 8.774860 8.659404 13.612247 9.864807 44 H 3.388136 5.161088 5.010924 9.859688 6.123443 45 H 2.569078 3.955559 3.546953 8.106620 4.479225 46 H 2.769365 4.791862 4.198411 8.597286 5.102267 47 H 2.685193 4.464875 4.392063 9.447349 5.587812 48 H 3.436920 5.698834 5.407260 10.257747 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384479 0.000000 26 C 8.032404 9.071560 9.026780 7.926134 6.719325 27 C 8.703312 9.610422 9.367392 8.153337 7.070790 28 C 10.083420 10.991874 10.726395 9.491418 8.431889 29 C 10.839667 11.847076 11.707863 10.528286 9.388233 30 C 10.316889 11.423175 11.445988 10.361345 9.133650 31 C 8.963292 10.092322 10.174555 9.141129 7.882819 32 H 7.927659 8.366043 8.089320 7.331515 6.835898 33 H 9.088174 10.046041 10.105998 9.215087 8.166712 34 H 5.106400 5.996899 5.840257 4.727610 3.540178 35 H 6.797109 8.065538 8.393978 7.543051 6.170795 36 H 2.929198 4.246260 5.260319 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264940 9.057805 8.683160 7.416205 6.434553 42 H 11.916402 12.913084 12.745509 11.545516 10.426900 43 H 11.040927 12.199297 12.305707 11.267763 10.007582 44 H 7.077490 8.229752 8.540693 7.772458 6.543863 45 H 5.410116 6.503495 6.798507 6.086602 4.905044 46 H 6.455394 7.444986 7.325246 6.172118 4.940533 47 H 6.782290 7.941014 8.096693 7.135026 5.821084 48 H 7.837356 8.942377 8.944904 7.837914 6.554801 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615840 6.433773 7.194025 7.204632 33 H 3.163560 3.684455 4.089102 4.080278 3.605656 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762427 4.037160 4.988914 5.045920 4.093911 36 H 7.308981 8.319230 9.601305 10.029611 9.215251 37 H 8.331947 9.143303 10.509141 11.151446 10.504521 38 H 10.046879 10.631475 12.014665 12.839826 12.369444 39 H 8.150206 8.193494 9.479099 10.608567 10.582985 40 H 5.905625 6.140476 7.479552 8.485616 8.323474 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987089 4.919333 4.974351 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319662 3.649161 4.728188 5.434032 5.217852 47 H 4.008034 4.724403 5.634195 5.957530 5.405628 48 H 2.672064 3.194737 3.927612 4.237058 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469357 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434733 5.019577 4.977576 0.000000 35 H 2.827613 7.126668 4.781729 3.484903 0.000000 36 H 7.860465 8.791776 8.575357 5.232219 5.211304 37 H 9.129060 8.388751 9.262169 5.634222 6.806499 38 H 11.023188 9.118650 10.880946 7.019120 8.931716 39 H 9.438524 7.378226 9.491188 5.013388 8.081849 40 H 7.131171 6.475563 7.588396 2.757668 5.632771 41 H 3.363394 5.280726 4.246634 3.182432 4.521076 42 H 3.383813 7.972764 4.844638 6.933304 6.052135 43 H 2.132468 7.990589 4.104380 6.554244 4.562392 44 H 2.799283 5.158582 2.679488 3.644379 2.562177 45 H 4.098632 4.601344 3.784796 2.558903 3.028510 46 H 4.242485 7.413634 6.256971 2.654880 3.060090 47 H 4.429262 8.595244 6.840405 3.883497 2.514429 48 H 3.070038 7.888280 5.749634 3.755752 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316943 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282625 4.951592 4.297981 0.000000 40 H 4.744286 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816209 10.101213 7.353722 5.458278 42 H 11.090890 12.233709 13.911016 11.584812 9.504038 43 H 9.722465 11.144720 13.113682 11.542258 9.239814 44 H 6.056750 7.088039 9.033712 8.287262 6.107884 45 H 4.864030 5.513190 7.319422 6.656503 4.598561 46 H 5.799460 6.885686 8.469022 6.399325 4.061675 47 H 5.351881 6.962881 8.869222 7.554667 5.163794 48 H 6.692013 8.110931 9.929661 8.105564 5.719749 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973430 4.512982 0.000000 45 H 4.571464 7.186707 6.069031 1.770219 0.000000 46 H 3.490844 6.387829 6.051268 4.763356 4.411024 47 H 4.893582 6.870730 5.983910 4.909989 4.828808 48 H 3.557772 5.132192 4.545771 4.418214 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598004593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000018 0.000024 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000237 0.000000671 0.000000304 2 9 0.000000439 0.000001074 0.000000610 3 9 -0.000000085 0.000000364 -0.000000180 4 8 0.000000064 -0.000000226 -0.000000078 5 7 0.000000541 0.000000077 0.000000453 6 7 0.000000751 -0.000000484 0.000000387 7 7 0.000001061 -0.000000181 0.000000784 8 7 -0.000000427 0.000000326 -0.000000342 9 7 -0.000000446 -0.000002038 -0.000001052 10 6 0.000000922 -0.000000909 0.000000002 11 6 0.000000711 -0.000000512 0.000000457 12 6 0.000000522 0.000000037 0.000000275 13 6 -0.000000298 0.000000378 0.000000102 14 6 -0.000000116 0.000000798 0.000000102 15 6 -0.000000663 0.000000822 -0.000000047 16 6 0.000000489 0.000000128 0.000000083 17 6 -0.000000116 0.000000146 -0.000000097 18 6 -0.000000213 -0.000000126 0.000000132 19 6 -0.000000578 -0.000001634 -0.000001029 20 6 -0.000000241 -0.000000483 -0.000000450 21 6 -0.000000122 -0.000000715 -0.000000299 22 6 -0.000000122 -0.000001115 -0.000000554 23 6 -0.000000294 -0.000001328 -0.000000698 24 6 -0.000000473 -0.000001123 -0.000000621 25 6 -0.000000402 -0.000000704 -0.000000532 26 6 0.000000002 0.000000588 0.000000233 27 6 -0.000000023 0.000000363 0.000000028 28 6 -0.000000469 0.000000698 0.000000350 29 6 0.000000087 0.000000941 0.000000247 30 6 0.000000196 0.000001090 0.000000545 31 6 0.000000102 0.000000917 0.000000480 32 1 0.000000912 -0.000001048 0.000000238 33 1 0.000000862 0.000000291 0.000000660 34 1 -0.000000134 -0.000000137 -0.000000126 35 1 0.000000007 0.000000919 0.000000355 36 1 -0.000000082 0.000000195 0.000000022 37 1 0.000000027 -0.000000562 -0.000000153 38 1 -0.000000116 -0.000001219 -0.000000516 39 1 -0.000000626 -0.000001265 -0.000000904 40 1 -0.000000469 -0.000000595 -0.000000567 41 1 -0.000000262 0.000000120 -0.000000163 42 1 -0.000000030 0.000001099 0.000000411 43 1 0.000000281 0.000001382 0.000000717 44 1 0.000000574 0.000000461 0.000000483 45 1 0.000000403 0.000000051 0.000000357 46 1 -0.000000653 0.000000519 -0.000000260 47 1 -0.000000677 0.000000991 -0.000000106 48 1 -0.000000577 0.000000955 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000065 Search for a local minimum. Step number 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= 8.64D-12 DEPred=-5.79D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00246 0.00265 0.00307 0.00440 0.00750 Eigenvalues --- 0.00903 0.01031 0.01443 0.01580 0.01647 Eigenvalues --- 0.01822 0.01911 0.02064 0.02123 0.02126 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02262 0.02266 0.02274 Eigenvalues --- 0.02297 0.02299 0.02310 0.02352 0.02491 Eigenvalues --- 0.02520 0.02558 0.03030 0.03275 0.04395 Eigenvalues --- 0.04749 0.04989 0.05202 0.05462 0.05550 Eigenvalues --- 0.05615 0.06003 0.06738 0.07023 0.07363 Eigenvalues --- 0.07413 0.08494 0.08535 0.09538 0.12775 Eigenvalues --- 0.15322 0.15782 0.15841 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16015 0.16016 Eigenvalues --- 0.16028 0.16102 0.16269 0.17336 0.17689 Eigenvalues --- 0.18906 0.19521 0.21303 0.22033 0.22260 Eigenvalues --- 0.22852 0.23144 0.23340 0.23477 0.23781 Eigenvalues --- 0.24174 0.24588 0.24864 0.24995 0.25005 Eigenvalues --- 0.25284 0.25722 0.25853 0.26306 0.27351 Eigenvalues --- 0.28163 0.29543 0.29990 0.30346 0.31071 Eigenvalues --- 0.32564 0.33311 0.34144 0.34567 0.34673 Eigenvalues --- 0.34723 0.34897 0.35009 0.35128 0.35518 Eigenvalues --- 0.35537 0.35572 0.35601 0.35621 0.35795 Eigenvalues --- 0.35821 0.35960 0.36049 0.36334 0.36418 Eigenvalues --- 0.38862 0.40658 0.40957 0.42677 0.42776 Eigenvalues --- 0.43338 0.43673 0.46101 0.46278 0.46907 Eigenvalues --- 0.47142 0.47281 0.47599 0.47796 0.47928 Eigenvalues --- 0.48517 0.48836 0.49915 0.51675 0.52511 Eigenvalues --- 0.52749 0.53181 0.54026 0.56294 0.60070 Eigenvalues --- 0.64983 0.67309 1.31299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.38013457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64730 0.35270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A59 2.09548 0.00000 -0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 0.00000 2.09400 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 0.00000 -0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 -0.00000 -0.00000 -0.00000 2.06814 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0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000017 0.000004 NO Predicted change in Energy=-1.917657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926448 6.673219 2 9 0 -1.990511 10.818675 2.821754 3 9 0 2.366501 9.377845 -0.055833 4 8 0 1.084621 8.418795 4.468697 5 7 0 1.126012 11.196780 5.089683 6 7 0 2.141836 10.917931 5.937935 7 7 0 2.704270 12.620397 4.567922 8 7 0 -0.492099 7.381576 6.489920 9 7 0 3.768868 4.254744 11.990735 10 6 0 3.060093 11.794866 5.586309 11 6 0 1.482611 12.211061 4.283778 12 6 0 -0.101957 10.427926 5.115415 13 6 0 -0.055168 9.191393 4.179112 14 6 0 -1.350965 8.338840 4.373506 15 6 0 -1.368150 7.117332 3.443825 16 6 0 -1.477974 7.879392 5.803050 17 6 0 -2.193709 7.228997 8.033992 18 6 0 -0.874368 7.013048 7.765469 19 6 0 2.985224 4.722716 11.279101 20 6 0 0.121157 6.430269 8.682391 21 6 0 -0.114465 6.371699 10.060250 22 6 0 0.818131 5.810359 10.914303 23 6 0 2.013882 5.302220 10.397588 24 6 0 2.264537 5.362458 9.024174 25 6 0 1.322715 5.922973 8.178258 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178337 9.295794 1.965431 28 6 0 1.282413 9.735490 0.657636 29 6 0 0.319160 10.525743 0.057530 30 6 0 -0.792652 10.886021 0.808263 31 6 0 -0.894026 10.445750 2.114491 32 1 0 4.017889 11.846080 6.084966 33 1 0 0.829200 12.615824 3.524545 34 1 0 0.914572 7.975126 5.322582 35 1 0 -2.207735 8.973995 4.140203 36 1 0 -2.743960 7.003291 8.934623 37 1 0 -1.027609 6.782480 10.475265 38 1 0 0.628749 5.771039 11.980545 39 1 0 3.191939 4.968406 8.625180 40 1 0 1.511636 5.964384 7.112847 41 1 0 1.953739 8.678761 2.398046 42 1 0 0.439327 10.848501 -0.969363 43 1 0 -1.581462 11.502759 0.394729 44 1 0 -0.929557 11.081282 4.840441 45 1 0 -0.240739 10.104608 6.146316 46 1 0 -0.485593 6.499240 3.616788 47 1 0 -2.258750 6.512941 3.627400 48 1 0 -1.376600 7.427119 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916672 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481296 3.872878 5.596756 2.846847 0.000000 6 N 5.975042 5.176556 6.192543 3.085781 1.352474 7 N 7.665005 5.323183 5.657503 4.504061 2.188566 8 N 2.551392 5.245411 7.416439 2.765359 4.374327 9 N 9.342163 12.661984 13.165583 9.006972 10.139086 10 C 7.252805 5.839890 6.177121 4.068096 2.084469 11 C 6.630486 4.017316 5.257432 3.817574 1.343656 12 C 4.117656 2.996699 5.825613 2.421326 1.449037 13 C 4.045110 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849176 15 C 3.697958 3.804504 5.595100 2.959773 5.056836 16 C 1.734686 4.217844 7.166021 2.939106 4.277230 17 C 1.718449 6.332022 9.531963 4.987423 5.952545 18 C 2.540095 6.337893 8.790236 4.084417 5.353967 19 C 8.187594 11.551857 12.269221 7.978402 9.147627 20 C 3.984893 7.619995 9.491382 4.757911 6.052843 21 C 4.699828 8.700056 10.840998 6.074033 7.037523 22 C 6.072425 9.922755 11.639085 6.958505 7.939428 23 C 6.758344 10.191158 11.225376 6.762271 7.981729 24 C 6.291581 9.292242 9.928759 5.611218 7.128518 25 C 4.977368 7.977312 8.990321 4.477349 6.114820 26 C 5.273266 2.370106 3.620679 2.360342 3.013544 27 C 6.427483 3.618570 2.346055 2.654101 3.657518 28 C 7.590124 4.070470 1.346178 4.036953 4.669355 29 C 7.835443 3.614045 2.349921 4.948086 5.140415 30 C 6.923295 2.343832 3.605760 4.796888 4.701958 31 C 5.609933 1.357046 4.059773 3.683188 3.673741 32 H 8.040546 6.914115 6.821192 4.791937 3.126520 33 H 6.811628 3.416786 5.066252 4.309491 2.133410 34 H 4.120411 4.772779 5.744830 0.977179 3.236975 35 H 2.847219 2.277793 6.220405 3.354960 4.117785 36 H 2.453750 7.245137 10.610543 6.050304 6.880813 37 H 4.423549 8.705991 11.364854 6.574032 7.288938 38 H 6.769143 10.780660 12.684764 7.977863 8.784641 39 H 7.115256 9.734640 9.771617 5.798477 7.453888 40 H 4.919222 7.364962 7.985767 3.632906 5.623154 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867061 4.503062 2.590630 5.991024 6.107772 43 H 7.359309 2.554553 4.506071 5.763337 5.428318 44 H 4.184220 2.295579 6.143223 3.359158 2.073843 45 H 3.537508 3.824175 6.767018 2.722673 2.043850 46 H 4.194067 4.642669 5.468908 2.622215 5.180114 47 H 3.433972 4.388664 6.570147 3.939313 5.960976 48 H 4.592927 3.472680 4.882121 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443884 6.430871 0.000000 9 N 9.147769 11.234575 7.628360 0.000000 10 C 1.317518 1.358390 5.736874 9.918290 0.000000 11 C 2.200682 1.319373 5.664845 11.310488 2.087643 12 C 2.439518 3.602997 3.364777 10.018058 3.476899 13 C 3.301699 4.418568 2.967521 10.000760 4.296874 14 C 4.615063 5.900379 2.476533 10.045631 5.733450 15 C 5.743269 6.937718 3.180563 10.374634 6.788144 16 C 4.727995 6.441571 1.300600 8.885655 5.997663 17 C 6.066187 8.066662 2.302805 7.749472 7.378397 18 C 5.261699 7.380605 1.381654 6.857168 6.564641 19 C 8.223141 10.367846 6.488264 1.157375 9.079031 20 C 5.635094 7.868864 2.467387 5.383664 6.855798 21 C 6.538547 8.783915 3.729573 4.825820 7.713930 22 C 7.252843 9.497931 4.874484 3.505066 8.320351 23 C 7.172244 9.381756 5.086603 2.591389 8.148461 24 C 6.356351 8.528143 4.254212 3.505784 7.336736 25 C 5.535305 7.732963 2.876031 4.827176 6.649497 26 C 4.024816 4.375998 4.427238 11.338634 4.659350 27 C 4.397778 4.489367 5.188988 11.516499 4.785094 28 C 5.478899 5.063073 6.534932 12.831997 5.629653 29 C 6.168884 5.515430 7.205523 13.915002 6.300062 30 C 5.909803 5.419554 6.682267 13.777843 6.204786 31 C 4.904910 4.867869 5.356780 12.554335 5.432190 32 H 2.098250 2.150949 6.358913 9.621252 1.081043 33 H 3.229598 2.145821 6.159272 12.256658 3.146701 34 H 3.247297 5.034986 1.921901 8.151840 4.388990 35 H 5.092101 6.132453 3.316681 10.937182 6.148052 36 H 6.940860 8.961204 3.345228 7.701380 8.237562 37 H 6.909030 9.105213 4.065545 5.629590 8.107725 38 H 8.080412 10.303809 5.830703 3.487061 9.115053 39 H 6.612175 8.674799 4.894371 3.488426 7.473466 40 H 5.129833 7.225062 2.532079 5.640190 6.222745 41 H 4.192860 4.561596 4.940470 10.718502 4.593381 42 H 7.114360 6.239480 8.278165 14.917359 7.123261 43 H 6.703142 6.085405 7.437891 14.684247 6.970069 44 H 3.265674 3.955735 4.074307 10.945479 4.121022 45 H 2.526179 4.182536 2.756111 9.189944 3.750477 46 H 5.640562 6.967672 3.005569 9.657183 6.670424 47 H 6.641360 7.925729 3.474133 10.553530 7.747654 48 H 6.090948 6.952284 4.187135 11.338846 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976792 2.526439 1.506924 2.481681 17 C 7.238811 4.809018 4.825396 3.916775 4.665152 18 C 6.685571 4.390990 4.275305 3.672912 4.351011 19 C 10.357013 8.948248 8.923167 8.919985 9.277802 20 C 7.390461 5.362309 5.285302 4.937234 5.489323 21 C 8.367582 6.395665 6.522421 6.143097 6.775306 22 C 9.239826 7.469645 7.586623 7.340315 7.892784 23 C 9.240834 7.658393 7.620766 7.538755 7.942770 24 C 8.365771 6.821851 6.596696 6.599956 6.885949 25 C 7.398148 5.630746 5.345493 5.240335 5.575132 26 C 3.312823 2.515549 1.525464 2.537308 2.998127 27 C 3.737124 3.583752 2.536301 3.621044 3.662778 28 C 4.395160 4.718871 3.806042 4.763717 4.652213 29 C 4.696284 5.076329 4.348339 5.118546 5.092276 30 C 4.360247 4.386168 3.844252 4.417104 4.634696 31 C 3.670222 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222014 6.637351 7.638462 33 H 1.080377 2.860912 3.596844 4.875085 5.921848 34 H 4.398287 2.663171 1.930603 2.483081 3.078369 35 H 4.910994 2.738477 2.163866 1.091745 2.153379 36 H 8.161809 5.770152 5.884919 4.952567 5.661689 37 H 8.608438 6.547831 6.811024 6.305417 7.047640 38 H 10.071901 8.327697 8.545697 8.269215 8.869933 39 H 8.615430 7.278363 6.938650 7.076337 7.229021 40 H 6.857510 5.149430 4.634141 4.619147 4.804600 41 H 4.031760 3.830087 2.733258 3.865108 3.816630 42 H 5.526346 6.123267 5.431144 6.168451 6.055148 43 H 5.001493 5.062517 4.689727 5.088633 5.345509 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737407 4.183101 46 H 6.078125 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289558 6.767928 27 C 4.877449 7.243602 6.562391 10.531968 7.378782 28 C 6.126999 8.530917 7.911048 11.867729 8.756123 29 C 6.576006 8.989270 8.554289 12.911494 9.549887 30 C 5.870041 8.218755 7.962996 12.723881 9.093441 31 C 4.531298 6.861280 6.611912 11.480061 7.764792 32 H 6.783701 7.981234 7.079298 8.876247 7.159758 33 H 5.740071 7.647940 7.230399 11.273098 8.084911 34 H 2.442189 4.191641 3.177042 7.095484 3.782116 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686750 4.590302 2.148010 41 H 4.899969 7.146119 6.291424 9.776881 6.921493 42 H 7.639190 10.054555 9.629838 13.929526 10.619715 43 H 6.510717 8.774863 8.659405 13.612244 9.864807 44 H 3.388138 5.161099 5.010925 9.859677 6.123439 45 H 2.569079 3.955571 3.546954 8.106607 4.479219 46 H 2.769365 4.791857 4.198416 8.597305 5.102278 47 H 2.685191 4.464864 4.392065 9.447365 5.587819 48 H 3.436920 5.698829 5.407263 10.257762 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071564 9.026779 7.926127 6.719317 27 C 8.703320 9.610428 9.367393 8.153332 7.070784 28 C 10.083427 10.991880 10.726397 9.491413 8.431883 29 C 10.839673 11.847082 11.707864 10.528281 9.388228 30 C 10.316894 11.423179 11.445987 10.361339 9.133644 31 C 8.963297 10.092326 10.174553 9.141121 7.882812 32 H 7.927678 8.366055 8.089305 7.331476 6.835863 33 H 9.088181 10.046044 10.105988 9.215065 8.166691 34 H 5.106407 5.996904 5.840256 4.727602 3.540169 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057813 8.683163 7.416200 6.434548 42 H 11.916409 12.913090 12.745510 11.545511 10.426896 43 H 11.040931 12.199300 12.305705 11.267756 10.007576 44 H 7.077496 8.229754 8.540683 7.772439 6.543844 45 H 5.410123 6.503497 6.798496 6.086580 4.905022 46 H 6.455401 7.444997 7.325263 6.172140 4.940553 47 H 6.782290 7.941018 8.096707 7.135048 5.821104 48 H 7.837361 8.942384 8.944917 7.837931 6.554816 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615833 6.433764 7.194016 7.204624 33 H 3.163571 3.684472 4.089119 4.080291 3.605664 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308985 8.319232 9.601307 10.029614 9.215255 37 H 8.331959 9.143316 10.509153 11.151457 10.504531 38 H 10.046887 10.631485 12.014675 12.839835 12.369451 39 H 8.150194 8.193483 9.479090 10.608558 10.582974 40 H 5.905610 6.140463 7.479541 8.485605 8.323463 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919332 4.974350 4.039224 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319660 3.649159 4.728185 5.434029 5.217849 47 H 4.008035 4.724403 5.634195 5.957531 5.405628 48 H 2.672064 3.194739 3.927613 4.237057 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434734 5.019571 4.977580 0.000000 35 H 2.827615 7.126665 4.781728 3.484904 0.000000 36 H 7.860470 8.791800 8.575368 5.232223 5.211303 37 H 9.129071 8.388791 9.262189 5.634235 6.806500 38 H 11.023194 9.118676 10.880956 7.019129 8.931716 39 H 9.438512 7.378163 9.491155 5.013375 8.081847 40 H 7.131158 6.475506 7.588365 2.757647 5.632770 41 H 3.363394 5.280720 4.246653 3.182433 4.521077 42 H 3.383813 7.972755 4.844651 6.933305 6.052137 43 H 2.132468 7.990582 4.104382 6.554245 4.562394 44 H 2.799280 5.158583 2.679482 3.644376 2.562173 45 H 4.098632 4.601348 3.784793 2.558901 3.028506 46 H 4.242483 7.413632 6.256979 2.654889 3.060090 47 H 4.429262 8.595243 6.840409 3.883503 2.514430 48 H 3.070036 7.888278 5.749642 3.755759 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816222 10.101224 7.353712 5.458264 42 H 11.090892 12.233721 13.911025 11.584803 9.504029 43 H 9.722469 11.144730 13.113688 11.542248 9.239804 44 H 6.056765 7.088057 9.033720 8.287234 6.107856 45 H 4.864045 5.513211 7.319430 6.656472 4.598527 46 H 5.799454 6.885689 8.469030 6.399351 4.061702 47 H 5.351868 6.962874 8.869222 7.554695 5.163823 48 H 6.692005 8.110931 9.929666 8.105584 5.719768 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973429 4.512979 0.000000 45 H 4.571466 7.186707 6.069030 1.770219 0.000000 46 H 3.490843 6.387826 6.051264 4.763354 4.411025 47 H 4.893583 6.870730 5.983910 4.909987 4.828807 48 H 3.557775 5.132191 4.545769 4.418211 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597356588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000647 0.000000237 2 9 0.000000342 0.000001071 0.000000633 3 9 -0.000000287 0.000000431 -0.000000045 4 8 -0.000000095 -0.000000065 -0.000000103 5 7 0.000000642 -0.000000213 0.000000449 6 7 0.000000603 -0.000000557 0.000000247 7 7 0.000001069 -0.000000489 0.000000520 8 7 -0.000000240 0.000000121 -0.000000265 9 7 -0.000000481 -0.000002032 -0.000001072 10 6 0.000000853 -0.000000632 0.000000217 11 6 0.000000807 -0.000000110 0.000000586 12 6 0.000000509 0.000000222 0.000000374 13 6 0.000000007 0.000000283 0.000000217 14 6 -0.000000158 0.000000643 0.000000141 15 6 -0.000000585 0.000000772 -0.000000091 16 6 -0.000000021 0.000000351 0.000000057 17 6 -0.000000097 0.000000198 -0.000000014 18 6 -0.000000281 -0.000000104 -0.000000010 19 6 -0.000000438 -0.000001698 -0.000000923 20 6 -0.000000215 -0.000000506 -0.000000380 21 6 -0.000000119 -0.000000702 -0.000000255 22 6 -0.000000192 -0.000001074 -0.000000519 23 6 -0.000000368 -0.000001291 -0.000000745 24 6 -0.000000474 -0.000001128 -0.000000726 25 6 -0.000000353 -0.000000752 -0.000000549 26 6 0.000000016 0.000000565 0.000000242 27 6 -0.000000088 0.000000374 0.000000055 28 6 -0.000000164 0.000000625 0.000000079 29 6 -0.000000009 0.000000951 0.000000366 30 6 0.000000178 0.000001095 0.000000537 31 6 0.000000164 0.000000934 0.000000368 32 1 0.000000916 -0.000001068 0.000000246 33 1 0.000000856 0.000000228 0.000000642 34 1 -0.000000151 -0.000000108 -0.000000164 35 1 0.000000002 0.000000894 0.000000334 36 1 -0.000000062 0.000000194 0.000000023 37 1 0.000000031 -0.000000518 -0.000000177 38 1 -0.000000092 -0.000001203 -0.000000516 39 1 -0.000000631 -0.000001297 -0.000000898 40 1 -0.000000502 -0.000000605 -0.000000568 41 1 -0.000000244 0.000000113 -0.000000121 42 1 -0.000000010 0.000001095 0.000000402 43 1 0.000000294 0.000001370 0.000000712 44 1 0.000000604 0.000000425 0.000000557 45 1 0.000000446 0.000000040 0.000000314 46 1 -0.000000691 0.000000538 -0.000000273 47 1 -0.000000682 0.000000999 -0.000000108 48 1 -0.000000577 0.000000974 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000021 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= 2.91D-11 DEPred=-1.92D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00246 0.00293 0.00332 0.00439 0.00737 Eigenvalues --- 0.00901 0.01028 0.01437 0.01588 0.01645 Eigenvalues --- 0.01823 0.01910 0.02073 0.02123 0.02126 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02232 Eigenvalues --- 0.02239 0.02242 0.02262 0.02266 0.02274 Eigenvalues --- 0.02296 0.02299 0.02312 0.02351 0.02494 Eigenvalues --- 0.02520 0.02557 0.03033 0.03274 0.04399 Eigenvalues --- 0.04746 0.04962 0.05202 0.05462 0.05548 Eigenvalues --- 0.05618 0.06007 0.06746 0.07006 0.07215 Eigenvalues --- 0.07423 0.08477 0.08537 0.09541 0.12785 Eigenvalues --- 0.15338 0.15765 0.15843 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16016 Eigenvalues --- 0.16027 0.16104 0.16276 0.17334 0.17680 Eigenvalues --- 0.18916 0.19510 0.21324 0.22033 0.22240 Eigenvalues --- 0.22904 0.23197 0.23315 0.23465 0.23784 Eigenvalues --- 0.24175 0.24595 0.24864 0.24997 0.25005 Eigenvalues --- 0.25285 0.25723 0.25849 0.26334 0.27199 Eigenvalues --- 0.28116 0.29547 0.29969 0.30308 0.31023 Eigenvalues --- 0.32562 0.33306 0.34127 0.34564 0.34672 Eigenvalues --- 0.34720 0.34882 0.35009 0.35127 0.35519 Eigenvalues --- 0.35536 0.35571 0.35601 0.35622 0.35791 Eigenvalues --- 0.35820 0.35963 0.36045 0.36327 0.36426 Eigenvalues --- 0.38835 0.40651 0.40974 0.42674 0.42768 Eigenvalues --- 0.43290 0.43687 0.46095 0.46248 0.46910 Eigenvalues --- 0.47142 0.47281 0.47601 0.47750 0.47959 Eigenvalues --- 0.48521 0.48841 0.49932 0.51768 0.52484 Eigenvalues --- 0.52739 0.53196 0.54030 0.56281 0.60037 Eigenvalues --- 0.64969 0.67296 1.31234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.87510704D-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= 2.46187470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 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D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.989450D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926449 6.673219 2 9 0 -1.990513 10.818673 2.821751 3 9 0 2.366503 9.377847 -0.055831 4 8 0 1.084620 8.418797 4.468698 5 7 0 1.126010 11.196780 5.089685 6 7 0 2.141830 10.917932 5.937942 7 7 0 2.704272 12.620394 4.567926 8 7 0 -0.492100 7.381575 6.489919 9 7 0 3.768869 4.254744 11.990732 10 6 0 3.060090 11.794865 5.586316 11 6 0 1.482613 12.211058 4.283778 12 6 0 -0.101960 10.427927 5.115415 13 6 0 -0.055170 9.191394 4.179112 14 6 0 -1.350966 8.338839 4.373505 15 6 0 -1.368149 7.117331 3.443825 16 6 0 -1.477974 7.879392 5.803049 17 6 0 -2.193708 7.228999 8.033992 18 6 0 -0.874368 7.013048 7.765468 19 6 0 2.985225 4.722715 11.279099 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114461 6.371705 10.060250 22 6 0 0.818135 5.810365 10.914303 23 6 0 2.013883 5.302220 10.397586 24 6 0 2.264535 5.362453 9.024171 25 6 0 1.322712 5.922968 8.178256 26 6 0 0.069153 9.649634 2.729421 27 6 0 1.178337 9.295796 1.965431 28 6 0 1.282414 9.735491 0.657637 29 6 0 0.319160 10.525743 0.057530 30 6 0 -0.792652 10.886020 0.808262 31 6 0 -0.894027 10.445750 2.114489 32 1 0 4.017884 11.846079 6.084977 33 1 0 0.829205 12.615820 3.524542 34 1 0 0.914571 7.975127 5.322583 35 1 0 -2.207736 8.973994 4.140202 36 1 0 -2.743959 7.003294 8.934624 37 1 0 -1.027602 6.782490 10.475265 38 1 0 0.628756 5.771049 11.980546 39 1 0 3.191935 4.968395 8.625177 40 1 0 1.511632 5.964375 7.112845 41 1 0 1.953740 8.678763 2.398048 42 1 0 0.439328 10.848500 -0.969363 43 1 0 -1.581463 11.502757 0.394727 44 1 0 -0.929559 11.081284 4.840438 45 1 0 -0.240744 10.104609 6.146315 46 1 0 -0.485591 6.499240 3.616788 47 1 0 -2.258748 6.512939 3.627400 48 1 0 -1.376599 7.427118 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916672 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481293 3.872880 5.596756 2.846845 0.000000 6 N 5.975036 5.176558 6.192548 3.085781 1.352474 7 N 7.665002 5.323187 5.657501 4.504057 2.188566 8 N 2.551392 5.245411 7.416438 2.765359 4.374326 9 N 9.342163 12.661985 13.165580 9.006971 10.139084 10 C 7.252800 5.839893 6.177124 4.068094 2.084469 11 C 6.630484 4.017320 5.257428 3.817570 1.343656 12 C 4.117654 2.996699 5.825612 2.421326 1.449036 13 C 4.045109 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697959 3.804503 5.595101 2.959773 5.056836 16 C 1.734686 4.217844 7.166021 2.939106 4.277229 17 C 1.718449 6.332022 9.531963 4.987422 5.952542 18 C 2.540095 6.337894 8.790236 4.084416 5.353965 19 C 8.187594 11.551857 12.269218 7.978401 9.147625 20 C 3.984893 7.619995 9.491380 4.757910 6.052841 21 C 4.699828 8.700055 10.840995 6.074030 7.037516 22 C 6.072425 9.922754 11.639081 6.958502 7.939422 23 C 6.758343 10.191159 11.225373 6.762270 7.981727 24 C 6.291581 9.292244 9.928758 5.611219 7.128520 25 C 4.977367 7.977314 8.990321 4.477351 6.114822 26 C 5.273266 2.370106 3.620679 2.360342 3.013545 27 C 6.427483 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346177 4.036953 4.669356 29 C 7.835443 3.614045 2.349921 4.948086 5.140417 30 C 6.923295 2.343832 3.605760 4.796888 4.701960 31 C 5.609933 1.357046 4.059773 3.683189 3.673743 32 H 8.040539 6.914118 6.821198 4.791936 3.126520 33 H 6.811628 3.416791 5.066243 4.309486 2.133411 34 H 4.120410 4.772780 5.744829 0.977179 3.236973 35 H 2.847219 2.277793 6.220406 3.354960 4.117785 36 H 2.453750 7.245137 10.610542 6.050303 6.880809 37 H 4.423549 8.705989 11.364850 6.574027 7.288928 38 H 6.769143 10.780658 12.684759 7.977859 8.784633 39 H 7.115256 9.734643 9.771617 5.798480 7.453893 40 H 4.919222 7.364965 7.985769 3.632910 5.623161 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867061 4.503062 2.590630 5.991024 6.107774 43 H 7.359310 2.554553 4.506071 5.763337 5.428321 44 H 4.184220 2.295579 6.143222 3.359158 2.073843 45 H 3.537504 3.824174 6.767019 2.722674 2.043850 46 H 4.194069 4.642669 5.468907 2.622216 5.180113 47 H 3.433975 4.388663 6.570147 3.939314 5.960976 48 H 4.592928 3.472680 4.882122 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430869 0.000000 9 N 9.147765 11.234568 7.628360 0.000000 10 C 1.317518 1.358390 5.736870 9.918283 0.000000 11 C 2.200682 1.319373 5.664844 11.310484 2.087643 12 C 2.439518 3.602998 3.364778 10.018059 3.476899 13 C 3.301700 4.418567 2.967521 10.000760 4.296874 14 C 4.615063 5.900378 2.476532 10.045630 5.733449 15 C 5.743269 6.937717 3.180562 10.374632 6.788144 16 C 4.727992 6.441569 1.300600 8.885655 5.997660 17 C 6.066180 8.066657 2.302805 7.749472 7.378390 18 C 5.261694 7.380600 1.381654 6.857168 6.564635 19 C 8.223137 10.367840 6.488264 1.157375 9.079025 20 C 5.635089 7.868859 2.467387 5.383664 6.855792 21 C 6.538537 8.783906 3.729573 4.825820 7.713918 22 C 7.252833 9.497922 4.874483 3.505066 8.320340 23 C 7.172239 9.381751 5.086603 2.591389 8.148454 24 C 6.356353 8.528142 4.254213 3.505784 7.336736 25 C 5.535307 7.732962 2.876032 4.827176 6.649497 26 C 4.024820 4.375999 4.427238 11.338633 4.659353 27 C 4.397782 4.489366 5.188987 11.516498 4.785097 28 C 5.478903 5.063072 6.534932 12.831995 5.629657 29 C 6.168888 5.515432 7.205523 13.915000 6.300067 30 C 5.909807 5.419557 6.682267 13.777843 6.204791 31 C 4.904913 4.867872 5.356780 12.554335 5.432194 32 H 2.098250 2.150949 6.358909 9.621244 1.081043 33 H 3.229598 2.145821 6.159272 12.256655 3.146701 34 H 3.247296 5.034982 1.921900 8.151840 4.388987 35 H 5.092100 6.132454 3.316681 10.937182 6.148052 36 H 6.940852 8.961199 3.345228 7.701380 8.237554 37 H 6.909015 9.105200 4.065545 5.629590 8.107710 38 H 8.080400 10.303797 5.830703 3.487061 9.115038 39 H 6.612181 8.674802 4.894372 3.488425 7.473470 40 H 5.129842 7.225067 2.532080 5.640190 6.222751 41 H 4.192864 4.561592 4.940469 10.718500 4.593382 42 H 7.114365 6.239483 8.278165 14.917357 7.123267 43 H 6.703146 6.085410 7.437891 14.684246 6.970074 44 H 3.265674 3.955736 4.074310 10.945482 4.121023 45 H 2.526178 4.182536 2.756113 9.189947 3.750476 46 H 5.640562 6.967669 3.005568 9.657181 6.670423 47 H 6.641360 7.925728 3.474132 10.553528 7.747654 48 H 6.090950 6.952284 4.187134 11.338845 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390295 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897323 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976792 2.526439 1.506924 2.481681 17 C 7.238809 4.809017 4.825395 3.916775 4.665153 18 C 6.685569 4.390990 4.275304 3.672912 4.351011 19 C 10.357009 8.948249 8.923167 8.919985 9.277800 20 C 7.390458 5.362310 5.285302 4.937234 5.489322 21 C 8.367576 6.395662 6.522419 6.143096 6.775306 22 C 9.239820 7.469643 7.586621 7.340314 7.892784 23 C 9.240830 7.658394 7.620766 7.538754 7.942768 24 C 8.365771 6.821855 6.596698 6.599956 6.885947 25 C 7.398149 5.630750 5.345495 5.240335 5.575130 26 C 3.312822 2.515549 1.525465 2.537308 2.998127 27 C 3.737121 3.583752 2.536301 3.621044 3.662779 28 C 4.395158 4.718871 3.806042 4.763717 4.652213 29 C 4.696284 5.076328 4.348339 5.118546 5.092276 30 C 4.360249 4.386168 3.844252 4.417104 4.634696 31 C 3.670224 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222015 6.637350 7.638461 33 H 1.080377 2.860912 3.596842 4.875084 5.921846 34 H 4.398284 2.663172 1.930603 2.483081 3.078369 35 H 4.910995 2.738477 2.163866 1.091745 2.153379 36 H 8.161807 5.770150 5.884918 4.952567 5.661690 37 H 8.608429 6.547826 6.811020 6.305416 7.047641 38 H 10.071893 8.327694 8.545694 8.269215 8.869933 39 H 8.615433 7.278370 6.938653 7.076337 7.229018 40 H 6.857515 5.149437 4.634145 4.619148 4.804597 41 H 4.031755 3.830086 2.733258 3.865108 3.816630 42 H 5.526346 6.123267 5.431144 6.168451 6.055148 43 H 5.001497 5.062517 4.689727 5.088633 5.345509 44 H 2.721183 1.089682 2.184855 2.813648 4.225614 45 H 3.297899 1.089290 2.176761 2.737406 4.183100 46 H 6.078122 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289557 6.767928 27 C 4.877448 7.243602 6.562390 10.531966 7.378781 28 C 6.126999 8.530917 7.911047 11.867727 8.756122 29 C 6.576006 8.989270 8.554288 12.911493 9.549886 30 C 5.870041 8.218755 7.962996 12.723880 9.093441 31 C 4.531298 6.861280 6.611913 11.480060 7.764793 32 H 6.783697 7.981225 7.079291 8.876238 7.159750 33 H 5.740072 7.647940 7.230399 11.273095 8.084910 34 H 2.442189 4.191640 3.177041 7.095483 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742077 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784257 4.022105 2.686750 4.590302 2.148010 41 H 4.899969 7.146118 6.291423 9.776878 6.921491 42 H 7.639190 10.054555 9.629837 13.929525 10.619715 43 H 6.510717 8.774864 8.659405 13.612243 9.864807 44 H 3.388140 5.161100 5.010927 9.859679 6.123441 45 H 2.569078 3.955569 3.546954 8.106610 4.479221 46 H 2.769365 4.791858 4.198416 8.597303 5.102277 47 H 2.685191 4.464866 4.392065 9.447363 5.587819 48 H 3.436920 5.698830 5.407263 10.257760 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071562 9.026778 7.926128 6.719319 27 C 8.703317 9.610425 9.367391 8.153332 7.070785 28 C 10.083425 10.991877 10.726395 9.491413 8.431884 29 C 10.839671 11.847079 11.707862 10.528281 9.388229 30 C 10.316893 11.423177 11.445987 10.361340 9.133645 31 C 8.963296 10.092324 10.174553 9.141123 7.882814 32 H 7.927664 8.366041 8.089296 7.331474 6.835862 33 H 9.088177 10.046039 10.105985 9.215065 8.166693 34 H 5.106404 5.996902 5.840255 4.727603 3.540170 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929197 4.246259 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264945 9.057809 8.683160 7.416200 6.434548 42 H 11.916407 12.913087 12.745508 11.545511 10.426896 43 H 11.040930 12.199299 12.305705 11.267757 10.007578 44 H 7.077496 8.229754 8.540686 7.772444 6.543850 45 H 5.410121 6.503496 6.798499 6.086586 4.905028 46 H 6.455402 7.444997 7.325262 6.172137 4.940551 47 H 6.782292 7.941019 8.096706 7.135044 5.821101 48 H 7.837361 8.942384 8.944916 7.837929 6.554814 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628197 5.615837 6.433770 7.194023 7.204630 33 H 3.163567 3.684465 4.089112 4.080287 3.605663 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308984 8.319232 9.601307 10.029614 9.215255 37 H 8.331956 9.143312 10.509149 11.151454 10.504529 38 H 10.046884 10.631481 12.014671 12.839831 12.369449 39 H 8.150196 8.193484 9.479091 10.608559 10.582976 40 H 5.905614 6.140465 7.479543 8.485607 8.323466 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987086 4.919330 4.974348 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319659 3.649159 4.728185 5.434028 5.217849 47 H 4.008035 4.724403 5.634196 5.957531 5.405628 48 H 2.672064 3.194739 3.927614 4.237057 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469355 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434734 5.019568 4.977576 0.000000 35 H 2.827615 7.126665 4.781730 3.484904 0.000000 36 H 7.860470 8.791790 8.575368 5.232222 5.211303 37 H 9.129068 8.388772 9.262183 5.634231 6.806499 38 H 11.023192 9.118657 10.880950 7.019125 8.931715 39 H 9.438514 7.378167 9.491157 5.013377 8.081848 40 H 7.131162 6.475512 7.588369 2.757652 5.632770 41 H 3.363394 5.280722 4.246644 3.182433 4.521077 42 H 3.383813 7.972762 4.844647 6.933304 6.052138 43 H 2.132467 7.990588 4.104384 6.554245 4.562395 44 H 2.799279 5.158583 2.679484 3.644377 2.562174 45 H 4.098631 4.601347 3.784794 2.558902 3.028504 46 H 4.242482 7.413631 6.256976 2.654888 3.060090 47 H 4.429262 8.595242 6.840408 3.883503 2.514430 48 H 3.070036 7.888279 5.749640 3.755759 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708638 2.456096 0.000000 39 H 6.282627 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816218 10.101220 7.353713 5.458266 42 H 11.090892 12.233718 13.911022 11.584804 9.504031 43 H 9.722470 11.144727 13.113686 11.542250 9.239806 44 H 6.056765 7.088054 9.033719 8.287241 6.107863 45 H 4.864042 5.513205 7.319427 6.656480 4.598536 46 H 5.799455 6.885690 8.469031 6.399348 4.061698 47 H 5.351870 6.962876 8.869224 7.554690 5.163818 48 H 6.692006 8.110932 9.929666 8.105582 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512978 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490843 6.387826 6.051264 4.763355 4.411025 47 H 4.893583 6.870730 5.983910 4.909988 4.828806 48 H 3.557776 5.132191 4.545768 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598290582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3627 724. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000604 0.000000217 2 9 0.000000347 0.000001078 0.000000642 3 9 -0.000000290 0.000000422 -0.000000054 4 8 -0.000000104 -0.000000075 -0.000000107 5 7 0.000000630 -0.000000165 0.000000493 6 7 0.000000709 -0.000000667 0.000000150 7 7 0.000001015 -0.000000411 0.000000615 8 7 -0.000000167 0.000000162 -0.000000279 9 7 -0.000000556 -0.000001981 -0.000001129 10 6 0.000000868 -0.000000663 0.000000195 11 6 0.000000776 -0.000000100 0.000000539 12 6 0.000000489 0.000000208 0.000000372 13 6 0.000000032 0.000000294 0.000000196 14 6 -0.000000148 0.000000651 0.000000182 15 6 -0.000000598 0.000000786 -0.000000081 16 6 -0.000000130 0.000000404 0.000000009 17 6 -0.000000098 0.000000189 -0.000000057 18 6 -0.000000307 -0.000000152 0.000000137 19 6 -0.000000201 -0.000001843 -0.000000719 20 6 -0.000000204 -0.000000499 -0.000000406 21 6 -0.000000143 -0.000000728 -0.000000296 22 6 -0.000000319 -0.000001071 -0.000000485 23 6 -0.000000452 -0.000001244 -0.000000806 24 6 -0.000000437 -0.000001069 -0.000000845 25 6 -0.000000381 -0.000000695 -0.000000554 26 6 0.000000002 0.000000577 0.000000246 27 6 -0.000000105 0.000000366 0.000000057 28 6 -0.000000163 0.000000615 0.000000090 29 6 -0.000000016 0.000000957 0.000000359 30 6 0.000000185 0.000001105 0.000000535 31 6 0.000000190 0.000000911 0.000000380 32 1 0.000000920 -0.000001083 0.000000225 33 1 0.000000843 0.000000247 0.000000674 34 1 -0.000000151 -0.000000103 -0.000000169 35 1 0.000000011 0.000000888 0.000000327 36 1 -0.000000055 0.000000180 0.000000016 37 1 0.000000012 -0.000000569 -0.000000182 38 1 -0.000000104 -0.000001258 -0.000000505 39 1 -0.000000585 -0.000001260 -0.000000885 40 1 -0.000000481 -0.000000564 -0.000000557 41 1 -0.000000254 0.000000104 -0.000000127 42 1 -0.000000009 0.000001095 0.000000401 43 1 0.000000298 0.000001384 0.000000713 44 1 0.000000605 0.000000423 0.000000559 45 1 0.000000450 0.000000045 0.000000328 46 1 -0.000000683 0.000000530 -0.000000272 47 1 -0.000000680 0.000001000 -0.000000109 48 1 -0.000000576 0.000000975 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000083 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00171 0.00255 0.00306 0.00442 0.00776 Eigenvalues --- 0.00902 0.01042 0.01464 0.01583 0.01654 Eigenvalues --- 0.01823 0.01912 0.02070 0.02124 0.02127 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02238 0.02244 0.02262 0.02266 0.02275 Eigenvalues --- 0.02298 0.02300 0.02313 0.02359 0.02486 Eigenvalues --- 0.02521 0.02558 0.03036 0.03277 0.04401 Eigenvalues --- 0.04753 0.05023 0.05217 0.05478 0.05554 Eigenvalues --- 0.05617 0.06001 0.06751 0.07026 0.07349 Eigenvalues --- 0.07579 0.08516 0.08541 0.09554 0.12760 Eigenvalues --- 0.15480 0.15780 0.15852 0.15993 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16015 0.16016 Eigenvalues --- 0.16026 0.16113 0.16292 0.17355 0.17851 Eigenvalues --- 0.18926 0.19529 0.21309 0.22034 0.22266 Eigenvalues --- 0.22708 0.23094 0.23369 0.23496 0.23785 Eigenvalues --- 0.24186 0.24584 0.24862 0.24998 0.25005 Eigenvalues --- 0.25287 0.25726 0.25853 0.26362 0.27414 Eigenvalues --- 0.28151 0.29535 0.30051 0.30352 0.31272 Eigenvalues --- 0.32650 0.33327 0.34145 0.34582 0.34681 Eigenvalues --- 0.34724 0.34923 0.35031 0.35129 0.35523 Eigenvalues --- 0.35542 0.35571 0.35602 0.35628 0.35804 Eigenvalues --- 0.35823 0.35977 0.36046 0.36325 0.36438 Eigenvalues --- 0.38935 0.40548 0.41182 0.42646 0.42815 Eigenvalues --- 0.43318 0.43772 0.46095 0.46304 0.46922 Eigenvalues --- 0.47149 0.47284 0.47599 0.47741 0.47983 Eigenvalues --- 0.48555 0.48904 0.49958 0.51783 0.52488 Eigenvalues --- 0.52717 0.53158 0.54035 0.56314 0.60042 Eigenvalues --- 0.65197 0.67331 1.31389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.79409410D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05607 0.94393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 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-0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.573293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926446 6.673218 2 9 0 -1.990511 10.818675 2.821753 3 9 0 2.366502 9.377846 -0.055832 4 8 0 1.084620 8.418795 4.468697 5 7 0 1.126012 11.196779 5.089685 6 7 0 2.141834 10.917929 5.937938 7 7 0 2.704272 12.620394 4.567924 8 7 0 -0.492100 7.381575 6.489919 9 7 0 3.768869 4.254747 11.990734 10 6 0 3.060093 11.794863 5.586312 11 6 0 1.482613 12.211059 4.283779 12 6 0 -0.101958 10.427926 5.115415 13 6 0 -0.055169 9.191393 4.179112 14 6 0 -1.350966 8.338839 4.373505 15 6 0 -1.368151 7.117332 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193709 7.228996 8.033991 18 6 0 -0.874368 7.013048 7.765468 19 6 0 2.985225 4.722718 11.279101 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114464 6.371701 10.060250 22 6 0 0.818132 5.810361 10.914303 23 6 0 2.013883 5.302222 10.397588 24 6 0 2.264537 5.362458 9.024173 25 6 0 1.322714 5.922973 8.178257 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178337 9.295795 1.965431 28 6 0 1.282413 9.735490 0.657636 29 6 0 0.319160 10.525743 0.057530 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894026 10.445751 2.114490 32 1 0 4.017888 11.846076 6.084970 33 1 0 0.829202 12.615823 3.524546 34 1 0 0.914571 7.975126 5.322582 35 1 0 -2.207735 8.973995 4.140203 36 1 0 -2.743960 7.003290 8.934623 37 1 0 -1.027607 6.782482 10.475264 38 1 0 0.628752 5.771043 11.980545 39 1 0 3.191939 4.968405 8.625180 40 1 0 1.511636 5.964383 7.112847 41 1 0 1.953739 8.678761 2.398046 42 1 0 0.439327 10.848501 -0.969363 43 1 0 -1.581462 11.502760 0.394728 44 1 0 -0.929557 11.081283 4.840440 45 1 0 -0.240741 10.104608 6.146316 46 1 0 -0.485594 6.499240 3.616786 47 1 0 -2.258751 6.512941 3.627399 48 1 0 -1.376601 7.427120 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916673 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481296 3.872879 5.596756 2.846846 0.000000 6 N 5.975041 5.176557 6.192545 3.085780 1.352474 7 N 7.665005 5.323185 5.657503 4.504060 2.188566 8 N 2.551392 5.245411 7.416439 2.765359 4.374325 9 N 9.342164 12.661984 13.165582 9.006971 10.139082 10 C 7.252804 5.839891 6.177122 4.068094 2.084469 11 C 6.630487 4.017318 5.257431 3.817572 1.343656 12 C 4.117657 2.996699 5.825613 2.421326 1.449036 13 C 4.045110 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697957 3.804503 5.595100 2.959773 5.056836 16 C 1.734686 4.217844 7.166021 2.939106 4.277230 17 C 1.718449 6.332023 9.531963 4.987423 5.952544 18 C 2.540095 6.337894 8.790236 4.084417 5.353966 19 C 8.187594 11.551856 12.269219 7.978401 9.147623 20 C 3.984893 7.619995 9.491381 4.757910 6.052841 21 C 4.699828 8.700056 10.840997 6.074032 7.037519 22 C 6.072425 9.922754 11.639083 6.958504 7.939425 23 C 6.758344 10.191158 11.225375 6.762270 7.981726 24 C 6.291581 9.292242 9.928758 5.611218 7.128516 25 C 4.977368 7.977312 8.990321 4.477349 6.114818 26 C 5.273266 2.370106 3.620679 2.360342 3.013545 27 C 6.427483 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346178 4.036953 4.669355 29 C 7.835443 3.614045 2.349921 4.948086 5.140416 30 C 6.923296 2.343832 3.605760 4.796888 4.701959 31 C 5.609934 1.357046 4.059773 3.683189 3.673742 32 H 8.040544 6.914116 6.821194 4.791936 3.126520 33 H 6.811629 3.416788 5.066250 4.309490 2.133411 34 H 4.120411 4.772779 5.744829 0.977179 3.236974 35 H 2.847219 2.277793 6.220406 3.354960 4.117785 36 H 2.453750 7.245138 10.610543 6.050304 6.880813 37 H 4.423549 8.705991 11.364853 6.574031 7.288934 38 H 6.769143 10.780659 12.684762 7.977862 8.784637 39 H 7.115256 9.734640 9.771616 5.798477 7.453887 40 H 4.919222 7.364963 7.985767 3.632906 5.623154 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867061 4.503062 2.590630 5.991024 6.107773 43 H 7.359310 2.554553 4.506071 5.763337 5.428319 44 H 4.184222 2.295579 6.143222 3.359158 2.073843 45 H 3.537507 3.824174 6.767019 2.722674 2.043850 46 H 4.194067 4.642669 5.468907 2.622215 5.180113 47 H 3.433972 4.388664 6.570147 3.939314 5.960976 48 H 4.592927 3.472680 4.882122 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430869 0.000000 9 N 9.147764 11.234568 7.628360 0.000000 10 C 1.317518 1.358390 5.736871 9.918283 0.000000 11 C 2.200682 1.319373 5.664844 11.310483 2.087643 12 C 2.439518 3.602997 3.364777 10.018056 3.476899 13 C 3.301699 4.418568 2.967521 10.000759 4.296874 14 C 4.615063 5.900379 2.476533 10.045631 5.733449 15 C 5.743269 6.937718 3.180564 10.374635 6.788144 16 C 4.727993 6.441570 1.300600 8.885655 5.997662 17 C 6.066185 8.066660 2.302805 7.749472 7.378395 18 C 5.261696 7.380602 1.381654 6.857168 6.564638 19 C 8.223136 10.367840 6.488264 1.157375 9.079025 20 C 5.635090 7.868860 2.467387 5.383664 6.855794 21 C 6.538542 8.783911 3.729573 4.825820 7.713924 22 C 7.252837 9.497926 4.874484 3.505066 8.320345 23 C 7.172239 9.381751 5.086603 2.591389 8.148455 24 C 6.356348 8.528139 4.254213 3.505784 7.336732 25 C 5.535303 7.732959 2.876032 4.827176 6.649493 26 C 4.024817 4.375999 4.427238 11.338633 4.659351 27 C 4.397779 4.489367 5.188987 11.516498 4.785095 28 C 5.478900 5.063073 6.534932 12.831996 5.629654 29 C 6.168885 5.515431 7.205523 13.915001 6.300064 30 C 5.909805 5.419556 6.682267 13.777843 6.204788 31 C 4.904911 4.867871 5.356780 12.554334 5.432192 32 H 2.098250 2.150949 6.358910 9.621244 1.081043 33 H 3.229598 2.145821 6.159271 12.256654 3.146701 34 H 3.247296 5.034983 1.921900 8.151840 4.388988 35 H 5.092100 6.132454 3.316681 10.937182 6.148052 36 H 6.940858 8.961203 3.345228 7.701380 8.237560 37 H 6.909024 9.105208 4.065545 5.629590 8.107719 38 H 8.080406 10.303803 5.830703 3.487061 9.115046 39 H 6.612173 8.674796 4.894372 3.488425 7.473462 40 H 5.129832 7.225060 2.532080 5.640190 6.222743 41 H 4.192861 4.561595 4.940470 10.718501 4.593381 42 H 7.114362 6.239481 8.278165 14.917358 7.123264 43 H 6.703143 6.085408 7.437891 14.684246 6.970071 44 H 3.265674 3.955735 4.074308 10.945479 4.121023 45 H 2.526179 4.182536 2.756111 9.189944 3.750477 46 H 5.640561 6.967671 3.005570 9.657184 6.670423 47 H 6.641360 7.925729 3.474133 10.553531 7.747654 48 H 6.090948 6.952284 4.187135 11.338848 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976792 2.526439 1.506924 2.481681 17 C 7.238811 4.809019 4.825396 3.916775 4.665152 18 C 6.685570 4.390990 4.275305 3.672912 4.351012 19 C 10.357009 8.948247 8.923167 8.919985 9.277803 20 C 7.390458 5.362309 5.285302 4.937234 5.489324 21 C 8.367579 6.395663 6.522420 6.143097 6.775307 22 C 9.239822 7.469643 7.586622 7.340315 7.892785 23 C 9.240830 7.658392 7.620766 7.538755 7.942771 24 C 8.365768 6.821851 6.596696 6.599956 6.885950 25 C 7.398146 5.630746 5.345493 5.240336 5.575133 26 C 3.312823 2.515549 1.525465 2.537308 2.998127 27 C 3.737123 3.583752 2.536301 3.621044 3.662779 28 C 4.395160 4.718871 3.806042 4.763717 4.652213 29 C 4.696285 5.076329 4.348339 5.118546 5.092276 30 C 4.360249 4.386168 3.844252 4.417104 4.634696 31 C 3.670223 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222014 6.637350 7.638461 33 H 1.080377 2.860912 3.596844 4.875085 5.921847 34 H 4.398285 2.663171 1.930603 2.483081 3.078370 35 H 4.910994 2.738476 2.163866 1.091745 2.153379 36 H 8.161809 5.770152 5.884919 4.952567 5.661689 37 H 8.608435 6.547830 6.811022 6.305416 7.047641 38 H 10.071897 8.327696 8.545695 8.269215 8.869934 39 H 8.615428 7.278364 6.938650 7.076338 7.229022 40 H 6.857509 5.149431 4.634142 4.619147 4.804601 41 H 4.031759 3.830087 2.733258 3.865108 3.816630 42 H 5.526347 6.123267 5.431144 6.168451 6.055148 43 H 5.001495 5.062517 4.689727 5.088633 5.345509 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183100 46 H 6.078124 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289557 6.767928 27 C 4.877449 7.243602 6.562391 10.531967 7.378781 28 C 6.126999 8.530917 7.911048 11.867728 8.756123 29 C 6.576007 8.989270 8.554289 12.911493 9.549887 30 C 5.870041 8.218756 7.962997 12.723880 9.093441 31 C 4.531298 6.861281 6.611913 11.480060 7.764792 32 H 6.783699 7.981231 7.079295 8.876239 7.159753 33 H 5.740072 7.647940 7.230399 11.273095 8.084909 34 H 2.442189 4.191641 3.177041 7.095483 3.782116 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820336 2.742077 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686750 4.590302 2.148010 41 H 4.899969 7.146119 6.291424 9.776879 6.921492 42 H 7.639190 10.054555 9.629838 13.929525 10.619715 43 H 6.510718 8.774864 8.659406 13.612243 9.864807 44 H 3.388139 5.161101 5.010926 9.859677 6.123440 45 H 2.569078 3.955571 3.546954 8.106607 4.479219 46 H 2.769365 4.791858 4.198417 8.597307 5.102279 47 H 2.685191 4.464865 4.392065 9.447366 5.587820 48 H 3.436920 5.698829 5.407264 10.257763 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026778 7.926126 6.719317 27 C 8.703319 9.610427 9.367392 8.153332 7.070784 28 C 10.083426 10.991879 10.726396 9.491413 8.431883 29 C 10.839673 11.847081 11.707863 10.528281 9.388228 30 C 10.316894 11.423178 11.445986 10.361339 9.133644 31 C 8.963297 10.092325 10.174553 9.141122 7.882812 32 H 7.927671 8.366047 8.089297 7.331470 6.835859 33 H 9.088179 10.046041 10.105985 9.215063 8.166690 34 H 5.106406 5.996903 5.840255 4.727602 3.540169 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929196 4.246259 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264947 9.057811 8.683161 7.416200 6.434547 42 H 11.916408 12.913089 12.745509 11.545511 10.426896 43 H 11.040931 12.199299 12.305705 11.267756 10.007576 44 H 7.077496 8.229754 8.540683 7.772440 6.543845 45 H 5.410122 6.503496 6.798496 6.086580 4.905023 46 H 6.455403 7.444999 7.325265 6.172141 4.940555 47 H 6.782292 7.941020 8.096708 7.135048 5.821105 48 H 7.837362 8.942385 8.944918 7.837932 6.554817 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628194 5.615834 6.433766 7.194018 7.204626 33 H 3.163570 3.684470 4.089118 4.080291 3.605665 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308985 8.319232 9.601307 10.029614 9.215256 37 H 8.331958 9.143315 10.509152 11.151456 10.504531 38 H 10.046885 10.631484 12.014674 12.839833 12.369450 39 H 8.150194 8.193483 9.479090 10.608558 10.582974 40 H 5.905611 6.140463 7.479541 8.485605 8.323464 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319659 3.649158 4.728185 5.434028 5.217848 47 H 4.008035 4.724403 5.634196 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469352 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019568 4.977579 0.000000 35 H 2.827615 7.126665 4.781729 3.484904 0.000000 36 H 7.860471 8.791797 8.575369 5.232223 5.211303 37 H 9.129070 8.388784 9.262186 5.634234 6.806500 38 H 11.023193 9.118667 10.880952 7.019128 8.931715 39 H 9.438512 7.378158 9.491153 5.013375 8.081847 40 H 7.131159 6.475504 7.588364 2.757648 5.632770 41 H 3.363394 5.280720 4.246650 3.182433 4.521077 42 H 3.383813 7.972758 4.844651 6.933305 6.052138 43 H 2.132467 7.990584 4.104384 6.554245 4.562395 44 H 2.799279 5.158583 2.679482 3.644377 2.562174 45 H 4.098631 4.601348 3.784793 2.558901 3.028504 46 H 4.242482 7.413632 6.256978 2.654890 3.060090 47 H 4.429262 8.595242 6.840409 3.883504 2.514430 48 H 3.070036 7.888278 5.749642 3.755760 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950895 2.470333 0.000000 41 H 8.222069 8.816221 10.101223 7.353711 5.458264 42 H 11.090892 12.233720 13.911024 11.584803 9.504029 43 H 9.722470 11.144729 13.113687 11.542248 9.239804 44 H 6.056766 7.088057 9.033719 8.287235 6.107857 45 H 4.864045 5.513209 7.319429 6.656473 4.598529 46 H 5.799454 6.885690 8.469032 6.399352 4.061703 47 H 5.351868 6.962875 8.869224 7.554696 5.163823 48 H 6.692005 8.110932 9.929667 8.105586 5.719769 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490843 6.387825 6.051264 4.763354 4.411026 47 H 4.893583 6.870730 5.983910 4.909987 4.828807 48 H 3.557776 5.132191 4.545768 4.418211 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597820081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000000 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2947 930. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000104 0.000000652 0.000000229 2 9 0.000000354 0.000001059 0.000000620 3 9 -0.000000271 0.000000432 -0.000000059 4 8 -0.000000101 -0.000000029 -0.000000107 5 7 0.000000694 -0.000000105 0.000000425 6 7 0.000000660 -0.000000561 0.000000249 7 7 0.000000998 -0.000000464 0.000000519 8 7 -0.000000201 0.000000065 -0.000000142 9 7 -0.000000429 -0.000002061 -0.000001026 10 6 0.000000854 -0.000000700 0.000000312 11 6 0.000000775 -0.000000149 0.000000480 12 6 0.000000496 0.000000207 0.000000370 13 6 0.000000013 0.000000278 0.000000147 14 6 -0.000000147 0.000000668 0.000000107 15 6 -0.000000584 0.000000798 -0.000000081 16 6 -0.000000037 0.000000355 0.000000089 17 6 -0.000000083 0.000000201 -0.000000008 18 6 -0.000000179 -0.000000097 -0.000000116 19 6 -0.000000592 -0.000001608 -0.000001060 20 6 -0.000000239 -0.000000499 -0.000000372 21 6 -0.000000126 -0.000000676 -0.000000310 22 6 -0.000000114 -0.000001102 -0.000000533 23 6 -0.000000297 -0.000001336 -0.000000679 24 6 -0.000000481 -0.000001141 -0.000000648 25 6 -0.000000409 -0.000000739 -0.000000563 26 6 0.000000043 0.000000563 0.000000210 27 6 -0.000000129 0.000000395 0.000000058 28 6 -0.000000188 0.000000609 0.000000147 29 6 0.000000019 0.000000945 0.000000342 30 6 0.000000165 0.000001102 0.000000529 31 6 0.000000174 0.000000896 0.000000451 32 1 0.000000913 -0.000001065 0.000000237 33 1 0.000000881 0.000000213 0.000000669 34 1 -0.000000168 -0.000000127 -0.000000140 35 1 0.000000001 0.000000888 0.000000323 36 1 -0.000000068 0.000000188 0.000000031 37 1 0.000000024 -0.000000525 -0.000000176 38 1 -0.000000103 -0.000001209 -0.000000515 39 1 -0.000000629 -0.000001287 -0.000000905 40 1 -0.000000505 -0.000000597 -0.000000561 41 1 -0.000000256 0.000000120 -0.000000130 42 1 -0.000000011 0.000001098 0.000000395 43 1 0.000000285 0.000001383 0.000000703 44 1 0.000000594 0.000000429 0.000000556 45 1 0.000000450 0.000000034 0.000000343 46 1 -0.000000682 0.000000529 -0.000000270 47 1 -0.000000688 0.000000992 -0.000000107 48 1 -0.000000575 0.000000975 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000018 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= -3.59D-11 DEPred=-8.57D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00247 0.00293 0.00334 0.00442 0.00734 Eigenvalues --- 0.00901 0.01035 0.01436 0.01601 0.01646 Eigenvalues --- 0.01823 0.01911 0.02098 0.02123 0.02126 Eigenvalues --- 0.02177 0.02192 0.02217 0.02225 0.02232 Eigenvalues --- 0.02239 0.02242 0.02262 0.02266 0.02274 Eigenvalues --- 0.02297 0.02299 0.02319 0.02355 0.02496 Eigenvalues --- 0.02521 0.02556 0.03032 0.03275 0.04400 Eigenvalues --- 0.04715 0.04936 0.05206 0.05466 0.05540 Eigenvalues --- 0.05620 0.06002 0.06756 0.06975 0.07112 Eigenvalues --- 0.07451 0.08475 0.08546 0.09540 0.12797 Eigenvalues --- 0.15288 0.15733 0.15842 0.15992 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16028 0.16104 0.16272 0.17299 0.17666 Eigenvalues --- 0.18936 0.19478 0.21315 0.22033 0.22222 Eigenvalues --- 0.22873 0.23184 0.23298 0.23484 0.23777 Eigenvalues --- 0.24180 0.24596 0.24849 0.24998 0.25005 Eigenvalues --- 0.25290 0.25710 0.25842 0.26326 0.27041 Eigenvalues --- 0.28179 0.29539 0.29932 0.30297 0.30984 Eigenvalues --- 0.32552 0.33291 0.34118 0.34565 0.34663 Eigenvalues --- 0.34714 0.34881 0.35001 0.35126 0.35518 Eigenvalues --- 0.35537 0.35571 0.35601 0.35616 0.35796 Eigenvalues --- 0.35820 0.35963 0.36039 0.36322 0.36396 Eigenvalues --- 0.38834 0.40681 0.41006 0.42688 0.42764 Eigenvalues --- 0.43258 0.43699 0.46081 0.46207 0.46908 Eigenvalues --- 0.47144 0.47281 0.47606 0.47748 0.47984 Eigenvalues --- 0.48516 0.48816 0.49988 0.51827 0.52447 Eigenvalues --- 0.52729 0.53203 0.54045 0.56278 0.60022 Eigenvalues --- 0.64781 0.67312 1.31178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.48199552D-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= 2.47297367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 -0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 -0.00000 -0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26883 0.00000 0.00000 0.00000 0.00000 1.26883 D6 -0.83884 0.00000 0.00000 0.00000 0.00000 -0.83883 D7 -2.93753 -0.00000 0.00000 0.00000 0.00000 -2.93753 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 -0.00000 -0.00000 3.11798 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.841334D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926446 6.673219 2 9 0 -1.990514 10.818673 2.821750 3 9 0 2.366503 9.377847 -0.055831 4 8 0 1.084619 8.418799 4.468698 5 7 0 1.126010 11.196780 5.089687 6 7 0 2.141826 10.917933 5.937948 7 7 0 2.704277 12.620388 4.567927 8 7 0 -0.492100 7.381576 6.489919 9 7 0 3.768871 4.254746 11.990731 10 6 0 3.060089 11.794863 5.586322 11 6 0 1.482618 12.211054 4.283776 12 6 0 -0.101961 10.427929 5.115414 13 6 0 -0.055171 9.191395 4.179112 14 6 0 -1.350967 8.338840 4.373505 15 6 0 -1.368151 7.117332 3.443825 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193708 7.228996 8.033991 18 6 0 -0.874368 7.013048 7.765468 19 6 0 2.985227 4.722717 11.279098 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114461 6.371706 10.060250 22 6 0 0.818136 5.810366 10.914302 23 6 0 2.013884 5.302222 10.397585 24 6 0 2.264536 5.362454 9.024171 25 6 0 1.322713 5.922969 8.178255 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178337 9.295796 1.965431 28 6 0 1.282414 9.735491 0.657637 29 6 0 0.319160 10.525742 0.057529 30 6 0 -0.792653 10.886020 0.808261 31 6 0 -0.894028 10.445749 2.114488 32 1 0 4.017881 11.846077 6.084986 33 1 0 0.829214 12.615814 3.524536 34 1 0 0.914570 7.975129 5.322583 35 1 0 -2.207736 8.973995 4.140202 36 1 0 -2.743959 7.003290 8.934623 37 1 0 -1.027601 6.782491 10.475265 38 1 0 0.628758 5.771050 11.980545 39 1 0 3.191936 4.968397 8.625176 40 1 0 1.511632 5.964376 7.112844 41 1 0 1.953739 8.678763 2.398048 42 1 0 0.439327 10.848500 -0.969364 43 1 0 -1.581463 11.502757 0.394725 44 1 0 -0.929559 11.081286 4.840435 45 1 0 -0.240748 10.104611 6.146314 46 1 0 -0.485592 6.499241 3.616787 47 1 0 -2.258749 6.512940 3.627400 48 1 0 -1.376601 7.427120 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481295 3.872883 5.596757 2.846844 0.000000 6 N 5.975035 5.176560 6.192554 3.085782 1.352474 7 N 7.665004 5.323192 5.657500 4.504053 2.188566 8 N 2.551392 5.245412 7.416438 2.765358 4.374323 9 N 9.342163 12.661985 13.165578 9.006970 10.139081 10 C 7.252799 5.839897 6.177129 4.068092 2.084469 11 C 6.630488 4.017324 5.257424 3.817565 1.343656 12 C 4.117657 2.996699 5.825612 2.421326 1.449036 13 C 4.045110 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697958 3.804502 5.595101 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939105 4.277228 17 C 1.718449 6.332024 9.531962 4.987422 5.952543 18 C 2.540095 6.337895 8.790235 4.084416 5.353964 19 C 8.187593 11.551857 12.269216 7.978400 9.147622 20 C 3.984893 7.619996 9.491380 4.757909 6.052839 21 C 4.699828 8.700056 10.840994 6.074029 7.037514 22 C 6.072425 9.922755 11.639080 6.958502 7.939420 23 C 6.758343 10.191159 11.225372 6.762269 7.981725 24 C 6.291581 9.292244 9.928757 5.611218 7.128518 25 C 4.977367 7.977314 8.990320 4.477350 6.114820 26 C 5.273267 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669357 29 C 7.835444 3.614045 2.349921 4.948086 5.140419 30 C 6.923297 2.343832 3.605760 4.796888 4.701962 31 C 5.609934 1.357046 4.059773 3.683189 3.673745 32 H 8.040537 6.914122 6.821206 4.791936 3.126520 33 H 6.811634 3.416795 5.066233 4.309479 2.133411 34 H 4.120410 4.772779 5.744829 0.977179 3.236971 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453750 7.245139 10.610542 6.050303 6.880811 37 H 4.423550 8.705990 11.364850 6.574027 7.288926 38 H 6.769144 10.780659 12.684758 7.977858 8.784631 39 H 7.115256 9.734643 9.771616 5.798479 7.453891 40 H 4.919221 7.364965 7.985768 3.632910 5.623159 41 H 6.569929 4.507313 2.584688 2.260651 3.777626 42 H 8.867062 4.503062 2.590630 5.991024 6.107775 43 H 7.359311 2.554553 4.506071 5.763337 5.428323 44 H 4.184225 2.295579 6.143220 3.359158 2.073843 45 H 3.537505 3.824172 6.767019 2.722675 2.043849 46 H 4.194068 4.642668 5.468907 2.622216 5.180112 47 H 3.433972 4.388663 6.570148 3.939314 5.960976 48 H 4.592927 3.472678 4.882123 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430865 0.000000 9 N 9.147760 11.234560 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918275 0.000000 11 C 2.200682 1.319373 5.664841 11.310479 2.087643 12 C 2.439518 3.602997 3.364779 10.018059 3.476899 13 C 3.301701 4.418566 2.967521 10.000759 4.296875 14 C 4.615063 5.900377 2.476533 10.045630 5.733449 15 C 5.743270 6.937715 3.180563 10.374632 6.788144 16 C 4.727990 6.441568 1.300600 8.885654 5.997658 17 C 6.066178 8.066657 2.302805 7.749472 7.378388 18 C 5.261690 7.380598 1.381654 6.857167 6.564631 19 C 8.223133 10.367833 6.488264 1.157375 9.079017 20 C 5.635085 7.868854 2.467387 5.383664 6.855786 21 C 6.538531 8.783901 3.729573 4.825820 7.713911 22 C 7.252827 9.497916 4.874483 3.505066 8.320332 23 C 7.172235 9.381744 5.086603 2.591389 8.148447 24 C 6.356349 8.528135 4.254213 3.505784 7.336729 25 C 5.535304 7.732956 2.876032 4.827176 6.649491 26 C 4.024823 4.375999 4.427238 11.338633 4.659356 27 C 4.397787 4.489365 5.188987 11.516496 4.785100 28 C 5.478909 5.063072 6.534931 12.831993 5.629661 29 C 6.168894 5.515434 7.205523 13.914999 6.300073 30 C 5.909812 5.419561 6.682267 13.777842 6.204796 31 C 4.904916 4.867875 5.356780 12.554334 5.432198 32 H 2.098250 2.150949 6.358904 9.621233 1.081043 33 H 3.229598 2.145821 6.159270 12.256651 3.146701 34 H 3.247295 5.034977 1.921899 8.151839 4.388984 35 H 5.092100 6.132455 3.316681 10.937182 6.148052 36 H 6.940850 8.961200 3.345228 7.701380 8.237552 37 H 6.909009 9.105196 4.065544 5.629590 8.107703 38 H 8.080394 10.303791 5.830702 3.487061 9.115030 39 H 6.612178 8.674794 4.894372 3.488425 7.473463 40 H 5.129839 7.225061 2.532081 5.640190 6.222746 41 H 4.192869 4.561589 4.940469 10.718498 4.593385 42 H 7.114371 6.239485 8.278165 14.917356 7.123273 43 H 6.703150 6.085415 7.437891 14.684246 6.970080 44 H 3.265673 3.955737 4.074312 10.945484 4.121022 45 H 2.526176 4.182536 2.756113 9.189949 3.750475 46 H 5.640563 6.967666 3.005569 9.657182 6.670422 47 H 6.641360 7.925727 3.474132 10.553528 7.747653 48 H 6.090952 6.952283 4.187135 11.338845 6.994986 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390293 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897321 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976793 2.526439 1.506924 2.481681 17 C 7.238811 4.809019 4.825396 3.916775 4.665152 18 C 6.685568 4.390992 4.275305 3.672912 4.351011 19 C 10.357005 8.948250 8.923167 8.919985 9.277801 20 C 7.390456 5.362311 5.285302 4.937234 5.489323 21 C 8.367574 6.395663 6.522419 6.143096 6.775307 22 C 9.239817 7.469644 7.586621 7.340314 7.892784 23 C 9.240826 7.658395 7.620766 7.538754 7.942769 24 C 8.365767 6.821856 6.596698 6.599956 6.885947 25 C 7.398145 5.630751 5.345495 5.240336 5.575131 26 C 3.312820 2.515548 1.525465 2.537308 2.998127 27 C 3.737117 3.583752 2.536301 3.621044 3.662779 28 C 4.395155 4.718871 3.806042 4.763718 4.652213 29 C 4.696283 5.076328 4.348339 5.118546 5.092276 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670225 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637349 7.638462 33 H 1.080377 2.860912 3.596839 4.875084 5.921843 34 H 4.398279 2.663171 1.930603 2.483081 3.078370 35 H 4.910996 2.738476 2.163866 1.091745 2.153379 36 H 8.161810 5.770153 5.884919 4.952567 5.661689 37 H 8.608428 6.547827 6.811020 6.305415 7.047641 38 H 10.071890 8.327695 8.545694 8.269215 8.869933 39 H 8.615428 7.278370 6.938653 7.076338 7.229019 40 H 6.857510 5.149438 4.634146 4.619148 4.804598 41 H 4.031749 3.830086 2.733258 3.865108 3.816631 42 H 5.526345 6.123266 5.431144 6.168451 6.055148 43 H 5.001500 5.062517 4.689727 5.088633 5.345508 44 H 2.721184 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078119 4.222279 2.783732 2.169244 1.091266 47 H 6.848150 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289557 6.767928 27 C 4.877448 7.243602 6.562390 10.531965 7.378780 28 C 6.126999 8.530917 7.911047 11.867726 8.756121 29 C 6.576007 8.989271 8.554288 12.911492 9.549886 30 C 5.870042 8.218756 7.962997 12.723879 9.093441 31 C 4.531298 6.861281 6.611913 11.480060 7.764793 32 H 6.783694 7.981221 7.079285 8.876228 7.159743 33 H 5.740072 7.647944 7.230399 11.273092 8.084909 34 H 2.442188 4.191639 3.177040 7.095482 3.782115 35 H 2.120322 4.266944 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742078 2.723901 4.581660 2.158266 38 H 6.858927 5.066282 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784257 4.022104 2.686750 4.590302 2.148010 41 H 4.899969 7.146118 6.291422 9.776877 6.921490 42 H 7.639190 10.054555 9.629837 13.929524 10.619714 43 H 6.510718 8.774865 8.659406 13.612243 9.864807 44 H 3.388142 5.161105 5.010930 9.859681 6.123444 45 H 2.569078 3.955571 3.546956 8.106612 4.479223 46 H 2.769365 4.791857 4.198416 8.597304 5.102278 47 H 2.685191 4.464864 4.392064 9.447363 5.587819 48 H 3.436920 5.698829 5.407263 10.257761 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071562 9.026778 7.926127 6.719318 27 C 8.703316 9.610425 9.367390 8.153331 7.070784 28 C 10.083424 10.991877 10.726394 9.491412 8.431883 29 C 10.839671 11.847079 11.707862 10.528281 9.388228 30 C 10.316893 11.423177 11.445986 10.361340 9.133645 31 C 8.963296 10.092324 10.174553 9.141123 7.882813 32 H 7.927655 8.366031 8.089286 7.331466 6.835855 33 H 9.088177 10.046038 10.105982 9.215061 8.166689 34 H 5.106403 5.996901 5.840254 4.727603 3.540170 35 H 6.797108 8.065537 8.393976 7.543049 6.170794 36 H 2.929198 4.246260 5.260320 5.271184 4.275162 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264944 9.057808 8.683159 7.416199 6.434547 42 H 11.916406 12.913087 12.745508 11.545510 10.426896 43 H 11.040930 12.199299 12.305705 11.267757 10.007577 44 H 7.077499 8.229757 8.540688 7.772446 6.543852 45 H 5.410122 6.503498 6.798501 6.086588 4.905030 46 H 6.455402 7.444998 7.325262 6.172138 4.940552 47 H 6.782291 7.941019 8.096706 7.135045 5.821101 48 H 7.837361 8.942384 8.944917 7.837930 6.554815 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628200 5.615842 6.433777 7.194030 7.204636 33 H 3.163562 3.684456 4.089103 4.080281 3.605661 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308985 8.319232 9.601307 10.029614 9.215256 37 H 8.331955 9.143311 10.509149 11.151454 10.504529 38 H 10.046883 10.631480 12.014671 12.839831 12.369449 39 H 8.150195 8.193483 9.479090 10.608558 10.582976 40 H 5.905613 6.140464 7.479542 8.485607 8.323465 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987085 4.919328 4.974346 4.039221 45 H 3.460954 4.488626 5.708052 6.128960 5.423100 46 H 3.319658 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724403 5.634196 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469360 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019565 4.977571 0.000000 35 H 2.827616 7.126665 4.781732 3.484904 0.000000 36 H 7.860471 8.791786 8.575373 5.232221 5.211303 37 H 9.129069 8.388763 9.262184 5.634230 6.806499 38 H 11.023192 9.118647 10.880949 7.019124 8.931715 39 H 9.438514 7.378159 9.491152 5.013377 8.081848 40 H 7.131161 6.475507 7.588364 2.757652 5.632771 41 H 3.363394 5.280727 4.246634 3.182433 4.521078 42 H 3.383813 7.972770 4.844641 6.933305 6.052139 43 H 2.132467 7.990594 4.104385 6.554245 4.562396 44 H 2.799278 5.158582 2.679486 3.644378 2.562175 45 H 4.098630 4.601346 3.784795 2.558904 3.028502 46 H 4.242481 7.413631 6.256971 2.654890 3.060090 47 H 4.429261 8.595241 6.840407 3.883503 2.514430 48 H 3.070035 7.888282 5.749636 3.755761 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316941 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282627 4.951592 4.297980 0.000000 40 H 4.744289 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816217 10.101219 7.353712 5.458265 42 H 11.090893 12.233717 13.911021 11.584803 9.504030 43 H 9.722471 11.144728 13.113686 11.542249 9.239806 44 H 6.056771 7.088058 9.033721 8.287243 6.107865 45 H 4.864044 5.513206 7.319429 6.656483 4.598539 46 H 5.799454 6.885690 8.469031 6.399348 4.061699 47 H 5.351867 6.962876 8.869224 7.554691 5.163818 48 H 6.692005 8.110932 9.929667 8.105583 5.719767 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973425 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770219 0.000000 46 H 3.490842 6.387824 6.051262 4.763355 4.411026 47 H 4.893584 6.870730 5.983909 4.909989 4.828806 48 H 3.557777 5.132191 4.545767 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598754778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000007 0.000000633 0.000000221 2 9 0.000000344 0.000001077 0.000000630 3 9 -0.000000281 0.000000421 -0.000000063 4 8 -0.000000125 -0.000000054 -0.000000106 5 7 0.000000658 -0.000000256 0.000000473 6 7 0.000000648 -0.000000615 0.000000081 7 7 0.000001092 -0.000000383 0.000000579 8 7 -0.000000221 0.000000111 -0.000000239 9 7 -0.000000428 -0.000002056 -0.000001012 10 6 0.000000870 -0.000000709 0.000000223 11 6 0.000000717 -0.000000067 0.000000661 12 6 0.000000498 0.000000221 0.000000365 13 6 0.000000040 0.000000307 0.000000170 14 6 -0.000000156 0.000000648 0.000000155 15 6 -0.000000572 0.000000787 -0.000000077 16 6 -0.000000095 0.000000389 0.000000011 17 6 -0.000000110 0.000000203 -0.000000021 18 6 -0.000000250 -0.000000127 0.000000007 19 6 -0.000000605 -0.000001601 -0.000001085 20 6 -0.000000231 -0.000000496 -0.000000397 21 6 -0.000000128 -0.000000738 -0.000000243 22 6 -0.000000092 -0.000001151 -0.000000554 23 6 -0.000000314 -0.000001324 -0.000000676 24 6 -0.000000475 -0.000001104 -0.000000606 25 6 -0.000000330 -0.000000726 -0.000000557 26 6 0.000000015 0.000000568 0.000000230 27 6 -0.000000134 0.000000384 0.000000065 28 6 -0.000000162 0.000000610 0.000000124 29 6 -0.000000010 0.000000955 0.000000350 30 6 0.000000175 0.000001113 0.000000531 31 6 0.000000209 0.000000894 0.000000425 32 1 0.000000925 -0.000001078 0.000000213 33 1 0.000000835 0.000000255 0.000000670 34 1 -0.000000142 -0.000000119 -0.000000163 35 1 0.000000004 0.000000884 0.000000330 36 1 -0.000000060 0.000000189 0.000000029 37 1 0.000000001 -0.000000546 -0.000000180 38 1 -0.000000119 -0.000001229 -0.000000539 39 1 -0.000000626 -0.000001253 -0.000000903 40 1 -0.000000497 -0.000000571 -0.000000570 41 1 -0.000000252 0.000000104 -0.000000132 42 1 -0.000000008 0.000001097 0.000000398 43 1 0.000000296 0.000001386 0.000000709 44 1 0.000000611 0.000000416 0.000000566 45 1 0.000000452 0.000000049 0.000000325 46 1 -0.000000695 0.000000532 -0.000000276 47 1 -0.000000688 0.000000993 -0.000000110 48 1 -0.000000576 0.000000976 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000595 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 0.000000070 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 Trust test= 0.00D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00263 0.00305 0.00442 0.00765 Eigenvalues --- 0.00897 0.01038 0.01468 0.01592 0.01653 Eigenvalues --- 0.01823 0.01913 0.02084 0.02124 0.02127 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02238 0.02244 0.02262 0.02267 0.02274 Eigenvalues --- 0.02298 0.02300 0.02314 0.02359 0.02486 Eigenvalues --- 0.02521 0.02564 0.03039 0.03276 0.04402 Eigenvalues --- 0.04729 0.04958 0.05227 0.05462 0.05549 Eigenvalues --- 0.05616 0.06003 0.06754 0.07037 0.07361 Eigenvalues --- 0.07487 0.08517 0.08546 0.09544 0.12756 Eigenvalues --- 0.15423 0.15771 0.15851 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16017 Eigenvalues --- 0.16030 0.16105 0.16277 0.17339 0.17819 Eigenvalues --- 0.18919 0.19533 0.21356 0.22033 0.22276 Eigenvalues --- 0.22777 0.23098 0.23357 0.23487 0.23789 Eigenvalues --- 0.24198 0.24583 0.24856 0.25000 0.25005 Eigenvalues --- 0.25285 0.25725 0.25847 0.26361 0.27424 Eigenvalues --- 0.28181 0.29534 0.30018 0.30357 0.31120 Eigenvalues --- 0.32635 0.33316 0.34127 0.34576 0.34676 Eigenvalues --- 0.34721 0.34906 0.35017 0.35128 0.35524 Eigenvalues --- 0.35541 0.35573 0.35602 0.35625 0.35803 Eigenvalues --- 0.35822 0.35976 0.36046 0.36320 0.36432 Eigenvalues --- 0.38887 0.40629 0.40910 0.42700 0.42792 Eigenvalues --- 0.43329 0.43757 0.46107 0.46338 0.46908 Eigenvalues --- 0.47148 0.47287 0.47585 0.47783 0.47985 Eigenvalues --- 0.48543 0.48870 0.50013 0.51730 0.52451 Eigenvalues --- 0.52720 0.53164 0.54039 0.56328 0.60035 Eigenvalues --- 0.65142 0.67363 1.31213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.29794747D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08945 0.91055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96768 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.054454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926444 6.673217 2 9 0 -1.990512 10.818675 2.821753 3 9 0 2.366501 9.377846 -0.055832 4 8 0 1.084619 8.418795 4.468697 5 7 0 1.126012 11.196778 5.089686 6 7 0 2.141833 10.917928 5.937941 7 7 0 2.704275 12.620391 4.567926 8 7 0 -0.492100 7.381577 6.489919 9 7 0 3.768871 4.254750 11.990734 10 6 0 3.060093 11.794861 5.586316 11 6 0 1.482616 12.211056 4.283779 12 6 0 -0.101959 10.427927 5.115415 13 6 0 -0.055170 9.191393 4.179112 14 6 0 -1.350967 8.338840 4.373505 15 6 0 -1.368153 7.117333 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193710 7.228994 8.033990 18 6 0 -0.874368 7.013047 7.765468 19 6 0 2.985227 4.722721 11.279100 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114464 6.371701 10.060250 22 6 0 0.818133 5.810362 10.914303 23 6 0 2.013884 5.302224 10.397587 24 6 0 2.264538 5.362460 9.024173 25 6 0 1.322715 5.922974 8.178257 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178336 9.295795 1.965430 28 6 0 1.282413 9.735490 0.657636 29 6 0 0.319160 10.525743 0.057530 30 6 0 -0.792652 10.886022 0.808262 31 6 0 -0.894026 10.445751 2.114490 32 1 0 4.017887 11.846073 6.084975 33 1 0 0.829208 12.615820 3.524544 34 1 0 0.914570 7.975126 5.322582 35 1 0 -2.207736 8.973996 4.140203 36 1 0 -2.743961 7.003286 8.934621 37 1 0 -1.027607 6.782481 10.475264 38 1 0 0.628752 5.771043 11.980545 39 1 0 3.191941 4.968408 8.625180 40 1 0 1.511636 5.964384 7.112846 41 1 0 1.953738 8.678761 2.398046 42 1 0 0.439327 10.848501 -0.969363 43 1 0 -1.581462 11.502760 0.394728 44 1 0 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6.332024 9.531963 4.987423 5.952545 18 C 2.540095 6.337894 8.790236 4.084417 5.353965 19 C 8.187594 11.551856 12.269218 7.978401 9.147620 20 C 3.984893 7.619995 9.491381 4.757910 6.052839 21 C 4.699828 8.700056 10.840997 6.074032 7.037518 22 C 6.072425 9.922754 11.639083 6.958504 7.939423 23 C 6.758344 10.191158 11.225374 6.762270 7.981723 24 C 6.291581 9.292242 9.928757 5.611217 7.128513 25 C 4.977368 7.977312 8.990320 4.477349 6.114816 26 C 5.273267 2.370106 3.620679 2.360342 3.013545 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346178 4.036953 4.669356 29 C 7.835444 3.614045 2.349921 4.948086 5.140417 30 C 6.923297 2.343832 3.605760 4.796888 4.701960 31 C 5.609935 1.357046 4.059773 3.683189 3.673743 32 H 8.040544 6.914118 6.821198 4.791936 3.126520 33 H 6.811633 3.416791 5.066245 4.309486 2.133411 34 H 4.120411 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453750 7.245139 10.610543 6.050304 6.880814 37 H 4.423549 8.705991 11.364853 6.574030 7.288933 38 H 6.769143 10.780659 12.684762 7.977861 8.784635 39 H 7.115256 9.734640 9.771615 5.798476 7.453883 40 H 4.919222 7.364962 7.985766 3.632906 5.623151 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867062 4.503062 2.590631 5.991024 6.107774 43 H 7.359312 2.554553 4.506071 5.763337 5.428321 44 H 4.184226 2.295579 6.143221 3.359158 2.073843 45 H 3.537509 3.824173 6.767019 2.722675 2.043850 46 H 4.194066 4.642668 5.468907 2.622216 5.180113 47 H 3.433969 4.388663 6.570148 3.939314 5.960976 48 H 4.592925 3.472678 4.882123 3.366123 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430867 0.000000 9 N 9.147759 11.234562 7.628360 0.000000 10 C 1.317518 1.358390 5.736868 9.918276 0.000000 11 C 2.200682 1.319373 5.664842 11.310479 2.087643 12 C 2.439518 3.602997 3.364777 10.018056 3.476899 13 C 3.301700 4.418567 2.967520 10.000759 4.296874 14 C 4.615062 5.900378 2.476533 10.045631 5.733449 15 C 5.743269 6.937717 3.180565 10.374636 6.788144 16 C 4.727992 6.441569 1.300600 8.885655 5.997661 17 C 6.066184 8.066661 2.302805 7.749472 7.378394 18 C 5.261693 7.380601 1.381654 6.857168 6.564635 19 C 8.223132 10.367834 6.488264 1.157375 9.079018 20 C 5.635087 7.868857 2.467387 5.383664 6.855790 21 C 6.538538 8.783907 3.729573 4.825820 7.713920 22 C 7.252833 9.497922 4.874484 3.505066 8.320340 23 C 7.172235 9.381746 5.086603 2.591389 8.148449 24 C 6.356344 8.528133 4.254213 3.505784 7.336726 25 C 5.535299 7.732954 2.876032 4.827176 6.649488 26 C 4.024819 4.375999 4.427238 11.338633 4.659353 27 C 4.397781 4.489367 5.188987 11.516497 4.785097 28 C 5.478903 5.063073 6.534932 12.831995 5.629657 29 C 6.168888 5.515433 7.205523 13.915000 6.300067 30 C 5.909807 5.419558 6.682267 13.777842 6.204791 31 C 4.904913 4.867873 5.356780 12.554334 5.432194 32 H 2.098250 2.150949 6.358906 9.621235 1.081043 33 H 3.229598 2.145821 6.159270 12.256650 3.146701 34 H 3.247294 5.034981 1.921900 8.151839 4.388985 35 H 5.092099 6.132454 3.316681 10.937182 6.148052 36 H 6.940857 8.961203 3.345228 7.701380 8.237559 37 H 6.909021 9.105206 4.065545 5.629590 8.107716 38 H 8.080402 10.303799 5.830703 3.487061 9.115041 39 H 6.612168 8.674789 4.894372 3.488425 7.473455 40 H 5.129829 7.225055 2.532080 5.640190 6.222738 41 H 4.192863 4.561593 4.940469 10.718500 4.593382 42 H 7.114365 6.239483 8.278165 14.917357 7.123267 43 H 6.703145 6.085411 7.437891 14.684245 6.970074 44 H 3.265674 3.955736 4.074309 10.945479 4.121022 45 H 2.526178 4.182536 2.756111 9.189944 3.750476 46 H 5.640562 6.967669 3.005571 9.657186 6.670423 47 H 6.641359 7.925728 3.474134 10.553532 7.747654 48 H 6.090950 6.952285 4.187136 11.338849 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390296 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976792 2.526440 1.506924 2.481681 17 C 7.238812 4.809020 4.825397 3.916775 4.665151 18 C 6.685569 4.390991 4.275305 3.672912 4.351012 19 C 10.357004 8.948246 8.923166 8.919985 9.277804 20 C 7.390456 5.362309 5.285302 4.937234 5.489324 21 C 8.367577 6.395664 6.522420 6.143097 6.775307 22 C 9.239820 7.469643 7.586622 7.340315 7.892786 23 C 9.240826 7.658392 7.620765 7.538755 7.942771 24 C 8.365764 6.821851 6.596696 6.599956 6.885951 25 C 7.398142 5.630746 5.345493 5.240336 5.575134 26 C 3.312823 2.515548 1.525465 2.537308 2.998127 27 C 3.737121 3.583752 2.536301 3.621044 3.662779 28 C 4.395159 4.718871 3.806042 4.763718 4.652213 29 C 4.696285 5.076328 4.348339 5.118546 5.092276 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670225 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463666 5.222014 6.637349 7.638461 33 H 1.080377 2.860912 3.596843 4.875085 5.921846 34 H 4.398283 2.663171 1.930603 2.483081 3.078371 35 H 4.910995 2.738476 2.163866 1.091745 2.153379 36 H 8.161811 5.770154 5.884920 4.952567 5.661688 37 H 8.608434 6.547830 6.811023 6.305416 7.047641 38 H 10.071895 8.327696 8.545695 8.269215 8.869934 39 H 8.615423 7.278363 6.938649 7.076338 7.229023 40 H 6.857505 5.149430 4.634142 4.619148 4.804602 41 H 4.031756 3.830086 2.733258 3.865108 3.816631 42 H 5.526347 6.123266 5.431144 6.168451 6.055148 43 H 5.001497 5.062517 4.689727 5.088633 5.345508 44 H 2.721182 1.089682 2.184855 2.813648 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183100 46 H 6.078122 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877449 7.243602 6.562390 10.531966 7.378781 28 C 6.126999 8.530917 7.911048 11.867727 8.756122 29 C 6.576007 8.989271 8.554289 12.911493 9.549886 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531298 6.861282 6.611913 11.480060 7.764792 32 H 6.783697 7.981229 7.079291 8.876231 7.159748 33 H 5.740072 7.647943 7.230399 11.273091 8.084908 34 H 2.442189 4.191641 3.177041 7.095483 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742077 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784256 4.022105 2.686750 4.590302 2.148011 41 H 4.899969 7.146119 6.291423 9.776878 6.921492 42 H 7.639190 10.054555 9.629838 13.929524 10.619715 43 H 6.510718 8.774865 8.659406 13.612243 9.864807 44 H 3.388141 5.161104 5.010928 9.859677 6.123441 45 H 2.569078 3.955572 3.546955 8.106607 4.479220 46 H 2.769365 4.791857 4.198417 8.597308 5.102280 47 H 2.685191 4.464863 4.392065 9.447367 5.587821 48 H 3.436920 5.698829 5.407264 10.257764 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026778 7.926126 6.719317 27 C 8.703319 9.610427 9.367391 8.153331 7.070783 28 C 10.083426 10.991879 10.726395 9.491412 8.431883 29 C 10.839673 11.847080 11.707862 10.528280 9.388228 30 C 10.316894 11.423178 11.445986 10.361338 9.133643 31 C 8.963297 10.092325 10.174552 9.141121 7.882812 32 H 7.927666 8.366041 8.089290 7.331463 6.835853 33 H 9.088178 10.046040 10.105982 9.215059 8.166687 34 H 5.106406 5.996903 5.840255 4.727601 3.540168 35 H 6.797108 8.065537 8.393976 7.543049 6.170794 36 H 2.929197 4.246259 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264947 9.057811 8.683161 7.416199 6.434546 42 H 11.916408 12.913088 12.745508 11.545510 10.426895 43 H 11.040931 12.199299 12.305704 11.267756 10.007576 44 H 7.077498 8.229755 8.540684 7.772440 6.543846 45 H 5.410123 6.503497 6.798497 6.086581 4.905023 46 H 6.455404 7.445000 7.325266 6.172143 4.940556 47 H 6.782292 7.941020 8.096709 7.135050 5.821106 48 H 7.837362 8.942386 8.944919 7.837933 6.554818 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628196 5.615837 6.433770 7.194022 7.204630 33 H 3.163568 3.684466 4.089114 4.080289 3.605664 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331958 9.143315 10.509152 11.151457 10.504531 38 H 10.046885 10.631483 12.014674 12.839833 12.369450 39 H 8.150193 8.193481 9.479088 10.608557 10.582974 40 H 5.905610 6.140462 7.479540 8.485605 8.323463 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319659 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469355 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019566 4.977576 0.000000 35 H 2.827616 7.126665 4.781730 3.484904 0.000000 36 H 7.860472 8.791795 8.575372 5.232223 5.211303 37 H 9.129071 8.388779 9.262187 5.634234 6.806499 38 H 11.023193 9.118660 10.880952 7.019127 8.931715 39 H 9.438511 7.378150 9.491148 5.013374 8.081847 40 H 7.131159 6.475498 7.588360 2.757647 5.632770 41 H 3.363394 5.280722 4.246646 3.182433 4.521078 42 H 3.383813 7.972762 4.844648 6.933305 6.052139 43 H 2.132467 7.990588 4.104385 6.554245 4.562396 44 H 2.799278 5.158583 2.679483 3.644377 2.562174 45 H 4.098631 4.601347 3.784794 2.558902 3.028503 46 H 4.242481 7.413631 6.256976 2.654891 3.060090 47 H 4.429262 8.595241 6.840409 3.883504 2.514430 48 H 3.070035 7.888280 5.749641 3.755761 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316939 0.000000 38 H 4.708638 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816221 10.101222 7.353710 5.458263 42 H 11.090893 12.233720 13.911024 11.584802 9.504028 43 H 9.722471 11.144730 13.113687 11.542247 9.239804 44 H 6.056770 7.088059 9.033721 8.287235 6.107858 45 H 4.864047 5.513210 7.319429 6.656474 4.598529 46 H 5.799453 6.885691 8.469033 6.399354 4.061705 47 H 5.351866 6.962874 8.869224 7.554697 5.163825 48 H 6.692004 8.110932 9.929668 8.105587 5.719771 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512977 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490842 6.387825 6.051263 4.763355 4.411026 47 H 4.893584 6.870730 5.983910 4.909987 4.828806 48 H 3.557777 5.132191 4.545767 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598219497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000087 0.000000653 0.000000221 2 9 0.000000347 0.000001062 0.000000616 3 9 -0.000000280 0.000000433 -0.000000057 4 8 -0.000000116 -0.000000021 -0.000000100 5 7 0.000000680 -0.000000165 0.000000379 6 7 0.000000632 -0.000000504 0.000000280 7 7 0.000001019 -0.000000481 0.000000459 8 7 -0.000000226 0.000000046 -0.000000099 9 7 -0.000000499 -0.000002020 -0.000001089 10 6 0.000000852 -0.000000718 0.000000317 11 6 0.000000800 -0.000000096 0.000000554 12 6 0.000000478 0.000000187 0.000000375 13 6 0.000000033 0.000000299 0.000000145 14 6 -0.000000151 0.000000654 0.000000106 15 6 -0.000000563 0.000000793 -0.000000083 16 6 -0.000000061 0.000000375 0.000000066 17 6 -0.000000072 0.000000194 0.000000010 18 6 -0.000000151 -0.000000091 -0.000000160 19 6 -0.000000363 -0.000001743 -0.000000853 20 6 -0.000000245 -0.000000504 -0.000000343 21 6 -0.000000132 -0.000000676 -0.000000360 22 6 -0.000000232 -0.000001052 -0.000000500 23 6 -0.000000364 -0.000001297 -0.000000726 24 6 -0.000000473 -0.000001125 -0.000000789 25 6 -0.000000438 -0.000000717 -0.000000561 26 6 0.000000043 0.000000555 0.000000212 27 6 -0.000000134 0.000000401 0.000000055 28 6 -0.000000170 0.000000603 0.000000150 29 6 0.000000014 0.000000944 0.000000342 30 6 0.000000164 0.000001106 0.000000521 31 6 0.000000177 0.000000897 0.000000465 32 1 0.000000913 -0.000001056 0.000000236 33 1 0.000000882 0.000000202 0.000000663 34 1 -0.000000158 -0.000000132 -0.000000143 35 1 -0.000000006 0.000000887 0.000000325 36 1 -0.000000065 0.000000189 0.000000028 37 1 0.000000037 -0.000000525 -0.000000173 38 1 -0.000000091 -0.000001212 -0.000000496 39 1 -0.000000611 -0.000001301 -0.000000897 40 1 -0.000000504 -0.000000602 -0.000000549 41 1 -0.000000251 0.000000119 -0.000000129 42 1 -0.000000010 0.000001098 0.000000395 43 1 0.000000286 0.000001381 0.000000702 44 1 0.000000599 0.000000430 0.000000563 45 1 0.000000460 0.000000037 0.000000335 46 1 -0.000000693 0.000000532 -0.000000275 47 1 -0.000000693 0.000000989 -0.000000106 48 1 -0.000000575 0.000000976 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 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= -7.28D-12 DEPred=-1.05D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.00298 0.00343 0.00441 0.00726 Eigenvalues --- 0.00902 0.01030 0.01436 0.01594 0.01645 Eigenvalues --- 0.01823 0.01912 0.02089 0.02123 0.02126 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02232 Eigenvalues --- 0.02239 0.02242 0.02262 0.02266 0.02274 Eigenvalues --- 0.02296 0.02299 0.02315 0.02355 0.02495 Eigenvalues --- 0.02522 0.02555 0.03033 0.03277 0.04399 Eigenvalues --- 0.04711 0.04934 0.05209 0.05467 0.05541 Eigenvalues --- 0.05620 0.06000 0.06804 0.06972 0.07148 Eigenvalues --- 0.07456 0.08477 0.08547 0.09535 0.12814 Eigenvalues --- 0.15233 0.15737 0.15841 0.15992 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16028 0.16101 0.16270 0.17293 0.17653 Eigenvalues --- 0.18946 0.19491 0.21318 0.22033 0.22229 Eigenvalues --- 0.22900 0.23192 0.23297 0.23465 0.23770 Eigenvalues --- 0.24191 0.24600 0.24848 0.24999 0.25005 Eigenvalues --- 0.25290 0.25705 0.25845 0.26352 0.27103 Eigenvalues --- 0.28169 0.29537 0.29941 0.30304 0.30981 Eigenvalues --- 0.32576 0.33284 0.34085 0.34564 0.34664 Eigenvalues --- 0.34717 0.34881 0.34997 0.35125 0.35517 Eigenvalues --- 0.35536 0.35571 0.35601 0.35615 0.35793 Eigenvalues --- 0.35821 0.35963 0.36043 0.36314 0.36409 Eigenvalues --- 0.38871 0.40650 0.40917 0.42693 0.42759 Eigenvalues --- 0.43280 0.43690 0.46098 0.46246 0.46916 Eigenvalues --- 0.47140 0.47283 0.47599 0.47764 0.48012 Eigenvalues --- 0.48529 0.48853 0.49986 0.51742 0.52408 Eigenvalues --- 0.52725 0.53203 0.54039 0.56300 0.60012 Eigenvalues --- 0.64836 0.67341 1.31082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.98096583D-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= 2.47989632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 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2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 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0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000008 0.000004 NO Predicted change in Energy=-2.271546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926445 6.673219 2 9 0 -1.990516 10.818672 2.821748 3 9 0 2.366504 9.377848 -0.055830 4 8 0 1.084619 8.418801 4.468699 5 7 0 1.126008 11.196780 5.089688 6 7 0 2.141820 10.917936 5.937956 7 7 0 2.704281 12.620382 4.567929 8 7 0 -0.492100 7.381577 6.489919 9 7 0 3.768873 4.254745 11.990729 10 6 0 3.060086 11.794862 5.586331 11 6 0 1.482623 12.211049 4.283774 12 6 0 -0.101964 10.427931 5.115413 13 6 0 -0.055172 9.191396 4.179112 14 6 0 -1.350967 8.338840 4.373505 15 6 0 -1.368150 7.117333 3.443825 16 6 0 -1.477975 7.879393 5.803049 17 6 0 -2.193708 7.228996 8.033991 18 6 0 -0.874367 7.013049 7.765468 19 6 0 2.985228 4.722717 11.279096 20 6 0 0.121159 6.430271 8.682389 21 6 0 -0.114458 6.371709 10.060250 22 6 0 0.818139 5.810369 10.914302 23 6 0 2.013886 5.302222 10.397584 24 6 0 2.264535 5.362451 9.024169 25 6 0 1.322712 5.922967 8.178254 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178336 9.295797 1.965432 28 6 0 1.282414 9.735491 0.657637 29 6 0 0.319160 10.525742 0.057529 30 6 0 -0.792654 10.886019 0.808259 31 6 0 -0.894029 10.445749 2.114487 32 1 0 4.017876 11.846077 6.085000 33 1 0 0.829224 12.615806 3.524528 34 1 0 0.914569 7.975131 5.322584 35 1 0 -2.207738 8.973995 4.140203 36 1 0 -2.743959 7.003288 8.934623 37 1 0 -1.027598 6.782496 10.475266 38 1 0 0.628762 5.771055 11.980545 39 1 0 3.191934 4.968392 8.625173 40 1 0 1.511630 5.964371 7.112842 41 1 0 1.953739 8.678765 2.398049 42 1 0 0.439328 10.848499 -0.969364 43 1 0 -1.581465 11.502755 0.394723 44 1 0 -0.929560 11.081289 4.840432 45 1 0 -0.240753 10.104614 6.146314 46 1 0 -0.485591 6.499243 3.616787 47 1 0 -2.258749 6.512940 3.627400 48 1 0 -1.376602 7.427120 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481294 3.872886 5.596758 2.846842 0.000000 6 N 5.975030 5.176563 6.192562 3.085784 1.352474 7 N 7.665004 5.323197 5.657496 4.504046 2.188566 8 N 2.551392 5.245412 7.416437 2.765358 4.374322 9 N 9.342163 12.661986 13.165576 9.006970 10.139080 10 C 7.252796 5.839901 6.177134 4.068091 2.084469 11 C 6.630490 4.017329 5.257416 3.817558 1.343656 12 C 4.117658 2.996699 5.825612 2.421326 1.449036 13 C 4.045110 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697958 3.804501 5.595101 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939105 4.277227 17 C 1.718449 6.332025 9.531962 4.987421 5.952542 18 C 2.540095 6.337896 8.790234 4.084415 5.353962 19 C 8.187593 11.551859 12.269214 7.978400 9.147621 20 C 3.984893 7.619997 9.491378 4.757908 6.052837 21 C 4.699829 8.700056 10.840992 6.074027 7.037510 22 C 6.072425 9.922755 11.639078 6.958500 7.939417 23 C 6.758343 10.191160 11.225370 6.762269 7.981723 24 C 6.291581 9.292246 9.928755 5.611219 7.128518 25 C 4.977367 7.977316 8.990319 4.477351 6.114821 26 C 5.273267 2.370106 3.620679 2.360342 3.013548 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590126 4.070470 1.346178 4.036953 4.669358 29 C 7.835445 3.614045 2.349921 4.948086 5.140421 30 C 6.923298 2.343832 3.605760 4.796888 4.701965 31 C 5.609935 1.357046 4.059773 3.683189 3.673747 32 H 8.040533 6.914127 6.821214 4.791935 3.126520 33 H 6.811638 3.416800 5.066217 4.309470 2.133411 34 H 4.120409 4.772780 5.744829 0.977179 3.236969 35 H 2.847219 2.277793 6.220407 3.354961 4.117786 36 H 2.453750 7.245141 10.610542 6.050302 6.880810 37 H 4.423550 8.705990 11.364847 6.574024 7.288921 38 H 6.769144 10.780659 12.684755 7.977856 8.784626 39 H 7.115255 9.734645 9.771615 5.798481 7.453893 40 H 4.919221 7.364967 7.985768 3.632913 5.623163 41 H 6.569929 4.507313 2.584688 2.260651 3.777626 42 H 8.867063 4.503062 2.590630 5.991024 6.107778 43 H 7.359312 2.554553 4.506071 5.763337 5.428326 44 H 4.184229 2.295579 6.143218 3.359158 2.073844 45 H 3.537504 3.824171 6.767020 2.722676 2.043849 46 H 4.194068 4.642666 5.468906 2.622217 5.180111 47 H 3.433972 4.388662 6.570148 3.939314 5.960975 48 H 4.592927 3.472676 4.882124 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430861 0.000000 9 N 9.147757 11.234553 7.628360 0.000000 10 C 1.317518 1.358390 5.736861 9.918269 0.000000 11 C 2.200682 1.319373 5.664839 11.310475 2.087643 12 C 2.439518 3.602998 3.364780 10.018062 3.476899 13 C 3.301703 4.418563 2.967521 10.000760 4.296875 14 C 4.615063 5.900376 2.476533 10.045630 5.733448 15 C 5.743272 6.937713 3.180563 10.374632 6.788144 16 C 4.727987 6.441566 1.300600 8.885654 5.997655 17 C 6.066172 8.066656 2.302805 7.749472 7.378383 18 C 5.261685 7.380594 1.381654 6.857167 6.564625 19 C 8.223129 10.367826 6.488264 1.157375 9.079010 20 C 5.635080 7.868849 2.467387 5.383664 6.855780 21 C 6.538522 8.783894 3.729572 4.825820 7.713901 22 C 7.252820 9.497908 4.874483 3.505066 8.320323 23 C 7.172231 9.381737 5.086603 2.591389 8.148440 24 C 6.356349 8.528131 4.254213 3.505784 7.336726 25 C 5.535304 7.732952 2.876032 4.827176 6.649488 26 C 4.024828 4.375998 4.427237 11.338633 4.659359 27 C 4.397793 4.489361 5.188986 11.516495 4.785104 28 C 5.478916 5.063070 6.534931 12.831992 5.629667 29 C 6.168901 5.515436 7.205523 13.914998 6.300079 30 C 5.909818 5.419565 6.682267 13.777842 6.204802 31 C 4.904921 4.867878 5.356780 12.554335 5.432203 32 H 2.098250 2.150949 6.358899 9.621224 1.081043 33 H 3.229598 2.145821 6.159268 12.256648 3.146701 34 H 3.247295 5.034970 1.921898 8.151839 4.388981 35 H 5.092099 6.132456 3.316681 10.937182 6.148052 36 H 6.940844 8.961199 3.345228 7.701379 8.237547 37 H 6.908997 9.105189 4.065543 5.629590 8.107691 38 H 8.080384 10.303783 5.830702 3.487061 9.115019 39 H 6.612182 8.674791 4.894372 3.488425 7.473463 40 H 5.129844 7.225059 2.532081 5.640190 6.222747 41 H 4.192875 4.561582 4.940468 10.718496 4.593387 42 H 7.114378 6.239487 8.278165 14.917355 7.123280 43 H 6.703155 6.085421 7.437891 14.684246 6.970087 44 H 3.265672 3.955739 4.074315 10.945488 4.121023 45 H 2.526174 4.182536 2.756115 9.189954 3.750474 46 H 5.640565 6.967661 3.005569 9.657181 6.670421 47 H 6.641360 7.925725 3.474132 10.553526 7.747653 48 H 6.090955 6.952282 4.187135 11.338845 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390290 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897319 3.918864 2.562479 1.535149 0.000000 16 C 5.462287 2.976793 2.526439 1.506924 2.481681 17 C 7.238812 4.809021 4.825396 3.916775 4.665152 18 C 6.685567 4.390993 4.275305 3.672912 4.351011 19 C 10.357001 8.948252 8.923167 8.919985 9.277800 20 C 7.390453 5.362312 5.285302 4.937234 5.489322 21 C 8.367570 6.395663 6.522418 6.143096 6.775306 22 C 9.239813 7.469644 7.586620 7.340314 7.892784 23 C 9.240823 7.658397 7.620766 7.538754 7.942768 24 C 8.365765 6.821860 6.596699 6.599956 6.885946 25 C 7.398143 5.630755 5.345497 5.240336 5.575130 26 C 3.312818 2.515548 1.525465 2.537308 2.998126 27 C 3.737110 3.583752 2.536301 3.621044 3.662779 28 C 4.395149 4.718871 3.806042 4.763718 4.652213 29 C 4.696281 5.076328 4.348339 5.118546 5.092275 30 C 4.360251 4.386168 3.844252 4.417104 4.634695 31 C 3.670227 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222016 6.637349 7.638462 33 H 1.080377 2.860913 3.596834 4.875082 5.921838 34 H 4.398273 2.663172 1.930603 2.483081 3.078370 35 H 4.910997 2.738476 2.163866 1.091745 2.153379 36 H 8.161811 5.770154 5.884920 4.952567 5.661689 37 H 8.608424 6.547825 6.811018 6.305415 7.047642 38 H 10.071886 8.327694 8.545692 8.269214 8.869933 39 H 8.615426 7.278375 6.938655 7.076338 7.229017 40 H 6.857510 5.149444 4.634148 4.619148 4.804596 41 H 4.031741 3.830086 2.733258 3.865108 3.816631 42 H 5.526343 6.123266 5.431144 6.168452 6.055148 43 H 5.001503 5.062517 4.689727 5.088633 5.345507 44 H 2.721186 1.089682 2.184855 2.813650 4.225615 45 H 3.297900 1.089290 2.176761 2.737404 4.183100 46 H 6.078114 4.222279 2.783731 2.169244 1.091266 47 H 6.848148 4.710951 3.512017 2.171325 1.091859 48 H 5.883797 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767927 27 C 4.877448 7.243602 6.562389 10.531964 7.378779 28 C 6.126999 8.530917 7.911047 11.867724 8.756121 29 C 6.576007 8.989271 8.554288 12.911491 9.549885 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783691 7.981214 7.079278 8.876219 7.159734 33 H 5.740073 7.647947 7.230400 11.273089 8.084908 34 H 2.442188 4.191639 3.177039 7.095482 3.782114 35 H 2.120322 4.266944 4.331943 9.798166 5.703135 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742079 2.723901 4.581660 2.158266 38 H 6.858927 5.066282 4.644224 2.672822 3.401478 39 H 6.184364 5.870687 4.631903 2.673273 3.401473 40 H 3.784257 4.022104 2.686750 4.590302 2.148010 41 H 4.899968 7.146117 6.291421 9.776875 6.921489 42 H 7.639190 10.054556 9.629837 13.929523 10.619714 43 H 6.510718 8.774866 8.659407 13.612243 9.864808 44 H 3.388145 5.161109 5.010934 9.859685 6.123448 45 H 2.569078 3.955571 3.546957 8.106616 4.479226 46 H 2.769365 4.791857 4.198416 8.597303 5.102277 47 H 2.685191 4.464864 4.392064 9.447362 5.587818 48 H 3.436920 5.698829 5.407263 10.257760 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032407 9.071561 9.026778 7.926128 6.719319 27 C 8.703315 9.610423 9.367389 8.153331 7.070784 28 C 10.083422 10.991875 10.726393 9.491412 8.431883 29 C 10.839670 11.847078 11.707861 10.528281 9.388229 30 C 10.316892 11.423177 11.445986 10.361340 9.133645 31 C 8.963296 10.092324 10.174553 9.141124 7.882814 32 H 7.927642 8.366018 8.089277 7.331461 6.835851 33 H 9.088176 10.046037 10.105980 9.215059 8.166688 34 H 5.106401 5.996899 5.840254 4.727603 3.540171 35 H 6.797107 8.065536 8.393977 7.543050 6.170795 36 H 2.929198 4.246260 5.260320 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264942 9.057806 8.683157 7.416198 6.434546 42 H 11.916405 12.913085 12.745507 11.545510 10.426896 43 H 11.040930 12.199299 12.305705 11.267758 10.007578 44 H 7.077501 8.229759 8.540692 7.772451 6.543857 45 H 5.410123 6.503500 6.798505 6.086594 4.905036 46 H 6.455402 7.444997 7.325262 6.172137 4.940550 47 H 6.782291 7.941018 8.096705 7.135042 5.821099 48 H 7.837361 8.942384 8.944916 7.837929 6.554814 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628205 5.615848 6.433785 7.194039 7.204644 33 H 3.163554 3.684442 4.089090 4.080272 3.605657 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762430 4.037163 4.988917 5.045925 4.093915 36 H 7.308985 8.319232 9.601307 10.029615 9.215257 37 H 8.331954 9.143309 10.509147 11.151452 10.504528 38 H 10.046882 10.631478 12.014668 12.839829 12.369448 39 H 8.150196 8.193483 9.479090 10.608558 10.582977 40 H 5.905615 6.140465 7.479543 8.485607 8.323467 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987084 4.919327 4.974344 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319657 3.649157 4.728183 5.434026 5.217846 47 H 4.008034 4.724404 5.634196 5.957531 5.405628 48 H 2.672064 3.194741 3.927615 4.237057 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469366 0.000000 33 H 3.109174 4.161250 0.000000 34 H 4.434734 5.019563 4.977564 0.000000 35 H 2.827616 7.126665 4.781733 3.484904 0.000000 36 H 7.860472 8.791778 8.575378 5.232220 5.211303 37 H 9.129067 8.388748 9.262183 5.634227 6.806498 38 H 11.023191 9.118631 10.880947 7.019122 8.931714 39 H 9.438515 7.378158 9.491149 5.013379 8.081848 40 H 7.131163 6.475507 7.588363 2.757655 5.632771 41 H 3.363394 5.280731 4.246619 3.182433 4.521078 42 H 3.383813 7.972780 4.844632 6.933304 6.052139 43 H 2.132467 7.990602 4.104385 6.554245 4.562396 44 H 2.799277 5.158582 2.679490 3.644379 2.562176 45 H 4.098630 4.601344 3.784797 2.558905 3.028500 46 H 4.242480 7.413631 6.256963 2.654890 3.060090 47 H 4.429261 8.595241 6.840404 3.883503 2.514431 48 H 3.070034 7.888284 5.749631 3.755761 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316943 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282626 4.951592 4.297981 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816214 10.101216 7.353712 5.458266 42 H 11.090893 12.233716 13.911020 11.584803 9.504030 43 H 9.722473 11.144727 13.113685 11.542250 9.239807 44 H 6.056775 7.088058 9.033723 8.287248 6.107871 45 H 4.864045 5.513204 7.319429 6.656490 4.598547 46 H 5.799454 6.885691 8.469031 6.399347 4.061697 47 H 5.351867 6.962877 8.869224 7.554688 5.163815 48 H 6.692005 8.110932 9.929667 8.105582 5.719765 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477808 5.973423 4.512975 0.000000 45 H 4.571469 7.186706 6.069028 1.770219 0.000000 46 H 3.490842 6.387823 6.051261 4.763356 4.411026 47 H 4.893584 6.870730 5.983909 4.909990 4.828805 48 H 3.557779 5.132191 4.545766 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599366355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 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 -0.000000129 0.000000656 0.000000240 2 9 0.000000372 0.000001065 0.000000623 3 9 -0.000000259 0.000000419 -0.000000077 4 8 -0.000000109 -0.000000036 -0.000000123 5 7 0.000000660 -0.000000072 0.000000363 6 7 0.000000794 -0.000000668 0.000000210 7 7 0.000000881 -0.000000370 0.000000569 8 7 -0.000000258 0.000000068 -0.000000087 9 7 -0.000000423 -0.000002060 -0.000001010 10 6 0.000000878 -0.000000788 0.000000270 11 6 0.000000808 -0.000000053 0.000000534 12 6 0.000000427 0.000000144 0.000000363 13 6 0.000000025 0.000000300 0.000000145 14 6 -0.000000149 0.000000673 0.000000086 15 6 -0.000000556 0.000000796 -0.000000079 16 6 0.000000030 0.000000344 0.000000071 17 6 -0.000000069 0.000000180 -0.000000008 18 6 -0.000000141 -0.000000088 -0.000000159 19 6 -0.000000597 -0.000001600 -0.000001072 20 6 -0.000000255 -0.000000499 -0.000000359 21 6 -0.000000123 -0.000000723 -0.000000348 22 6 -0.000000137 -0.000001125 -0.000000539 23 6 -0.000000292 -0.000001338 -0.000000674 24 6 -0.000000463 -0.000001111 -0.000000644 25 6 -0.000000422 -0.000000689 -0.000000537 26 6 0.000000046 0.000000562 0.000000213 27 6 -0.000000122 0.000000396 0.000000025 28 6 -0.000000218 0.000000611 0.000000194 29 6 0.000000032 0.000000936 0.000000337 30 6 0.000000179 0.000001116 0.000000505 31 6 0.000000152 0.000000903 0.000000494 32 1 0.000000921 -0.000001077 0.000000217 33 1 0.000000869 0.000000219 0.000000717 34 1 -0.000000166 -0.000000142 -0.000000133 35 1 -0.000000007 0.000000895 0.000000324 36 1 -0.000000075 0.000000194 0.000000025 37 1 0.000000019 -0.000000555 -0.000000173 38 1 -0.000000109 -0.000001233 -0.000000523 39 1 -0.000000620 -0.000001258 -0.000000894 40 1 -0.000000491 -0.000000576 -0.000000554 41 1 -0.000000258 0.000000109 -0.000000137 42 1 -0.000000012 0.000001100 0.000000396 43 1 0.000000290 0.000001390 0.000000707 44 1 0.000000601 0.000000432 0.000000547 45 1 0.000000450 0.000000049 0.000000357 46 1 -0.000000695 0.000000532 -0.000000272 47 1 -0.000000698 0.000000991 -0.000000104 48 1 -0.000000578 0.000000981 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000594 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 0.000000062 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= 4.41D-11 DEPred=-2.27D-12 R=-1.94D+01 Trust test=-1.94D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00209 0.00261 0.00306 0.00441 0.00761 Eigenvalues --- 0.00900 0.01036 0.01460 0.01588 0.01651 Eigenvalues --- 0.01823 0.01913 0.02086 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02238 0.02244 0.02262 0.02266 0.02274 Eigenvalues --- 0.02297 0.02300 0.02314 0.02358 0.02487 Eigenvalues --- 0.02522 0.02561 0.03035 0.03279 0.04404 Eigenvalues --- 0.04737 0.04978 0.05230 0.05467 0.05550 Eigenvalues --- 0.05617 0.06004 0.06808 0.07037 0.07387 Eigenvalues --- 0.07444 0.08508 0.08547 0.09544 0.12782 Eigenvalues --- 0.15408 0.15768 0.15849 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16016 0.16017 Eigenvalues --- 0.16028 0.16099 0.16281 0.17342 0.17780 Eigenvalues --- 0.18936 0.19549 0.21347 0.22034 0.22277 Eigenvalues --- 0.22783 0.23106 0.23356 0.23509 0.23766 Eigenvalues --- 0.24206 0.24584 0.24854 0.25000 0.25005 Eigenvalues --- 0.25288 0.25732 0.25849 0.26375 0.27450 Eigenvalues --- 0.28179 0.29536 0.30027 0.30377 0.31054 Eigenvalues --- 0.32634 0.33292 0.34095 0.34575 0.34678 Eigenvalues --- 0.34726 0.34919 0.35009 0.35124 0.35520 Eigenvalues --- 0.35540 0.35572 0.35601 0.35623 0.35796 Eigenvalues --- 0.35818 0.35962 0.36051 0.36311 0.36434 Eigenvalues --- 0.38960 0.40624 0.40907 0.42728 0.42779 Eigenvalues --- 0.43351 0.43750 0.46109 0.46335 0.46911 Eigenvalues --- 0.47145 0.47287 0.47597 0.47849 0.48004 Eigenvalues --- 0.48551 0.48902 0.50072 0.51761 0.52416 Eigenvalues --- 0.52717 0.53171 0.54044 0.56344 0.60049 Eigenvalues --- 0.65193 0.67376 1.31218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.06891546D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09159041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84768 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00001 0.00001 2.11293 A5 2.26021 -0.00000 0.00000 -0.00001 -0.00001 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00001 0.00001 1.85696 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00001 -0.00001 2.14179 A41 2.15773 0.00000 0.00000 0.00001 0.00001 2.15774 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24528 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 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2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00001 -0.00001 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11446 D5 1.26883 -0.00000 0.00000 -0.00003 -0.00003 1.26880 D6 -0.83883 -0.00000 0.00000 -0.00003 -0.00003 -0.83886 D7 -2.93753 0.00000 0.00000 -0.00003 -0.00003 -2.93756 D8 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 -0.00000 0.00000 0.00002 0.00002 3.11800 D10 -0.00161 -0.00000 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0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.943244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977903 7.926382 6.673194 2 9 0 -1.990488 10.818708 2.821781 3 9 0 2.366473 9.377823 -0.055856 4 8 0 1.084614 8.418754 4.468674 5 7 0 1.126051 11.196748 5.089677 6 7 0 2.141910 10.917859 5.937871 7 7 0 2.704281 12.620400 4.567924 8 7 0 -0.492101 7.381582 6.489924 9 7 0 3.768877 4.254830 11.990778 10 6 0 3.060148 11.794819 5.586254 11 6 0 1.482611 12.211074 4.283809 12 6 0 -0.101922 10.427903 5.115424 13 6 0 -0.055163 9.191377 4.179109 14 6 0 -1.350973 8.338846 4.373506 15 6 0 -1.368193 7.117350 3.443810 16 6 0 -1.477980 7.879380 5.803046 17 6 0 -2.193729 7.228935 8.033969 18 6 0 -0.874378 7.013027 7.765463 19 6 0 2.985230 4.722782 11.279135 20 6 0 0.121151 6.430269 8.682394 21 6 0 -0.114508 6.371643 10.060245 22 6 0 0.818091 5.810325 10.914308 23 6 0 2.013884 5.302264 10.397611 24 6 0 2.264576 5.362557 9.024207 25 6 0 1.322749 5.923050 8.178281 26 6 0 0.069155 9.649629 2.729421 27 6 0 1.178325 9.295777 1.965417 28 6 0 1.282398 9.735481 0.657625 29 6 0 0.319153 10.525756 0.057534 30 6 0 -0.792646 10.886048 0.808280 31 6 0 -0.894016 10.445768 2.114505 32 1 0 4.017965 11.846009 6.084874 33 1 0 0.829166 12.615874 3.524626 34 1 0 0.914571 7.975100 5.322568 35 1 0 -2.207732 8.974022 4.140221 36 1 0 -2.743988 7.003205 8.934589 37 1 0 -1.027685 6.782363 10.475247 38 1 0 0.628681 5.770961 11.980543 39 1 0 3.192010 4.968565 8.625227 40 1 0 1.511700 5.964501 7.112877 41 1 0 1.953720 8.678726 2.398021 42 1 0 0.439316 10.848520 -0.969357 43 1 0 -1.581449 11.502804 0.394759 44 1 0 -0.929519 11.081269 4.840466 45 1 0 -0.240696 10.104577 6.146324 46 1 0 -0.485643 6.499242 3.616753 47 1 0 -2.258801 6.512973 3.627390 48 1 0 -1.376652 7.427151 2.397515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916698 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648267 4.234181 4.799411 0.000000 5 N 5.481356 3.872864 5.596752 2.846861 0.000000 6 N 5.975126 5.176540 6.192487 3.085765 1.352473 7 N 7.665063 5.323154 5.657539 4.504110 2.188566 8 N 2.551392 5.245404 7.416445 2.765358 4.374311 9 N 9.342164 12.661961 13.165606 9.006973 10.139031 10 C 7.252883 5.839866 6.177091 4.068112 2.084469 11 C 6.630531 4.017291 5.257491 3.817626 1.343657 12 C 4.117708 2.996699 5.825614 2.421329 1.449036 13 C 4.045131 2.869848 4.882008 1.407084 2.499183 14 C 2.847033 2.994418 5.875212 2.438755 3.849175 15 C 3.697921 3.804499 5.595098 2.959774 5.056839 16 C 1.734687 4.217848 7.166022 2.939108 4.277242 17 C 1.718449 6.332035 9.531968 4.987437 5.952591 18 C 2.540095 6.337893 8.790245 4.084426 5.353977 19 C 8.187594 11.551835 12.269241 7.978403 9.147578 20 C 3.984893 7.619986 9.491394 4.757917 6.052832 21 C 4.699825 8.700060 10.841028 6.074061 7.037555 22 C 6.072423 9.922752 11.639116 6.958529 7.939441 23 C 6.758344 10.191141 11.225394 6.762274 7.981690 24 C 6.291585 9.292213 9.928760 5.611196 7.128433 25 C 4.977371 7.977286 8.990318 4.477324 6.114741 26 C 5.273281 2.370106 3.620679 2.360341 3.013538 27 C 6.427491 3.618570 2.346055 2.654100 3.657515 28 C 7.590130 4.070471 1.346177 4.036952 4.669349 29 C 7.835450 3.614045 2.349921 4.948085 5.140406 30 C 6.923308 2.343832 3.605760 4.796888 4.701945 31 C 5.609950 1.357047 4.059773 3.683188 3.673729 32 H 8.040632 6.914089 6.821138 4.791944 3.126519 33 H 6.811651 3.416759 5.066372 4.309559 2.133411 34 H 4.120427 4.772778 5.744832 0.977179 3.236971 35 H 2.847221 2.277793 6.220407 3.354959 4.117777 36 H 2.453748 7.245153 10.610548 6.050320 6.880869 37 H 4.423543 8.706010 11.364895 6.574078 7.289015 38 H 6.769139 10.780663 12.684805 7.977898 8.784679 39 H 7.115261 9.734600 9.771605 5.798435 7.453762 40 H 4.919231 7.364927 7.985746 3.632845 5.623031 41 H 6.569934 4.507313 2.584688 2.260649 3.777629 42 H 8.867066 4.503062 2.590630 5.991023 6.107762 43 H 7.359323 2.554553 4.506072 5.763336 5.428303 44 H 4.184266 2.295579 6.143229 3.359159 2.073840 45 H 3.537574 3.824178 6.767018 2.722674 2.043854 46 H 4.194034 4.642663 5.468899 2.622214 5.180119 47 H 3.433913 4.388661 6.570146 3.939312 5.960978 48 H 4.592893 3.472672 4.882124 3.366126 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430875 0.000000 9 N 9.147713 11.234540 7.628362 0.000000 10 C 1.317518 1.358389 5.736877 9.918249 0.000000 11 C 2.200682 1.319373 5.664841 11.310446 2.087643 12 C 2.439521 3.602995 3.364752 10.018004 3.476900 13 C 3.301684 4.418587 2.967513 10.000747 4.296875 14 C 4.615060 5.900388 2.476538 10.045640 5.733454 15 C 5.743260 6.937740 3.180592 10.374689 6.788151 16 C 4.728016 6.441591 1.300600 8.885657 5.997688 17 C 6.066263 8.066713 2.302805 7.749471 7.378471 18 C 5.261730 7.380629 1.381655 6.857168 6.564677 19 C 8.223093 10.367818 6.488266 1.157375 9.078998 20 C 5.635099 7.868872 2.467388 5.383664 6.855814 21 C 6.538614 8.783970 3.729578 4.825819 7.714005 22 C 7.252884 9.497970 4.874488 3.505066 8.320406 23 C 7.172209 9.381739 5.086605 2.591389 8.148442 24 C 6.356248 8.528076 4.254212 3.505784 7.336651 25 C 5.535213 7.732904 2.876030 4.827177 6.649424 26 C 4.024782 4.376009 4.427236 11.338630 4.659332 27 C 4.397731 4.489398 5.188991 11.516508 4.785073 28 C 5.478848 5.063096 6.534936 12.832009 5.629622 29 C 6.168837 5.515431 7.205525 13.915006 6.300025 30 C 5.909766 5.419538 6.682266 13.777837 6.204750 31 C 4.904880 4.867856 5.356777 12.554324 5.432163 32 H 2.098250 2.150950 6.358920 9.621213 1.081043 33 H 3.229598 2.145821 6.159265 12.256618 3.146700 34 H 3.247275 5.035014 1.921903 8.151839 4.388996 35 H 5.092096 6.132445 3.316678 10.937178 6.148046 36 H 6.940954 8.961266 3.345229 7.701381 8.237652 37 H 6.909156 9.105312 4.065552 5.629588 8.107857 38 H 8.080489 10.303876 5.830708 3.487060 9.115143 39 H 6.612011 8.674685 4.894369 3.488427 7.473318 40 H 5.129674 7.224958 2.532076 5.640189 6.222610 41 H 4.192812 4.561646 4.940475 10.718518 4.593370 42 H 7.114312 6.239479 8.278168 14.917366 7.123220 43 H 6.703108 6.085376 7.437888 14.684236 6.970030 44 H 3.265682 3.955719 4.074276 10.945417 4.121020 45 H 2.526201 4.182535 2.756078 9.189878 3.750489 46 H 5.640551 6.967706 3.005608 9.657257 6.670436 47 H 6.641356 7.925746 3.474163 10.553595 7.747662 48 H 6.090932 6.952303 4.187161 11.338906 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526268 0.000000 13 C 3.390322 1.551731 0.000000 14 C 4.799103 2.544549 1.563241 0.000000 15 C 5.897347 3.918864 2.562479 1.535149 0.000000 16 C 5.462302 2.976798 2.526443 1.506925 2.481680 17 C 7.238845 4.809049 4.825410 3.916775 4.665139 18 C 6.685582 4.390988 4.275308 3.672916 4.351026 19 C 10.356976 8.948198 8.923155 8.919994 9.277854 20 C 7.390455 5.362286 5.285298 4.937239 5.489353 21 C 8.367613 6.395675 6.522437 6.143105 6.775325 22 C 9.239842 7.469639 7.586632 7.340324 7.892813 23 C 9.240805 7.658350 7.620756 7.538763 7.942817 24 C 8.365705 6.821776 6.596667 6.599963 6.886011 25 C 7.398088 5.630673 5.345463 5.240341 5.575190 26 C 3.312851 2.515549 1.525465 2.537308 2.998126 27 C 3.737176 3.583753 2.536301 3.621043 3.662778 28 C 4.395208 4.718873 3.806043 4.763717 4.652211 29 C 4.696311 5.076330 4.348340 5.118545 5.092271 30 C 4.360252 4.386170 3.844253 4.417103 4.634690 31 C 3.670224 3.103747 2.557296 3.122662 3.615282 32 H 3.131313 4.463667 5.222009 6.637353 7.638464 33 H 1.080377 2.860905 3.596883 4.875097 5.921881 34 H 4.398314 2.663159 1.930599 2.483087 3.078390 35 H 4.910984 2.738472 2.163865 1.091745 2.153379 36 H 8.161850 5.770190 5.884936 4.952566 5.661670 37 H 8.608507 6.547878 6.811057 6.305426 7.047643 38 H 10.071939 8.327710 8.545716 8.269225 8.869954 39 H 8.615328 7.278261 6.938605 7.076342 7.229095 40 H 6.857415 5.149325 4.634089 4.619152 4.804675 41 H 4.031826 3.830087 2.733257 3.865107 3.816631 42 H 5.526371 6.123268 5.431145 6.168450 6.055143 43 H 5.001482 5.062518 4.689729 5.088632 5.345502 44 H 2.721158 1.089681 2.184854 2.813638 4.225605 45 H 3.297890 1.089290 2.176762 2.737409 4.183104 46 H 6.078159 4.222279 2.783729 2.169243 1.091266 47 H 6.848168 4.710950 3.512017 2.171325 1.091859 48 H 5.883826 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737694 6.605567 5.699797 0.000000 20 C 3.598304 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027194 2.500960 3.716559 1.399087 22 C 5.973101 4.402257 3.771760 2.452007 2.418987 23 C 6.320180 5.196429 4.265792 1.434013 2.792276 24 C 5.542292 4.933601 3.763180 2.452214 2.418908 25 C 4.160895 3.753901 2.487134 3.717497 1.398299 26 C 3.869699 6.254488 5.762260 10.289554 6.767930 27 C 4.877451 7.243611 6.562398 10.531976 7.378789 28 C 6.127001 8.530924 7.911055 11.867740 8.756132 29 C 6.576008 8.989277 8.554294 12.911498 9.549891 30 C 5.870044 8.218764 7.963000 12.723875 9.093441 31 C 4.531302 6.861292 6.611915 11.480050 7.764790 32 H 6.783728 7.981320 7.079344 8.876218 7.159784 33 H 5.740077 7.647952 7.230398 11.273061 8.084897 34 H 2.442196 4.191656 3.177052 7.095483 3.782122 35 H 2.120322 4.266942 4.331941 9.798162 5.703132 36 H 3.489560 1.079285 2.205084 6.597057 2.932726 37 H 4.820340 2.742066 2.723901 4.581658 2.158266 38 H 6.858930 5.066274 4.644224 2.672822 3.401479 39 H 6.184364 5.870693 4.631904 2.673274 3.401474 40 H 3.784258 4.022115 2.686754 4.590301 2.148011 41 H 4.899970 7.146127 6.291433 9.776895 6.921504 42 H 7.639192 10.054561 9.629843 13.929533 10.619721 43 H 6.510720 8.774872 8.659407 13.612233 9.864804 44 H 3.388135 5.161120 5.010912 9.859618 6.123407 45 H 2.569088 3.955611 3.546949 8.106544 4.479188 46 H 2.769366 4.791848 4.198439 8.597376 5.102321 47 H 2.685187 4.464837 4.392076 9.447425 5.587851 48 H 3.436920 5.698817 5.407277 10.257816 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032428 9.071578 9.026777 7.926108 6.719298 27 C 8.703345 9.610452 9.367401 8.153323 7.070772 28 C 10.083452 10.991905 10.726408 9.491408 8.431875 29 C 10.839693 11.847099 11.707868 10.528272 9.388218 30 C 10.316907 11.423189 11.445983 10.361323 9.133628 31 C 8.963309 10.092333 10.174546 9.141100 7.882792 32 H 7.927773 8.366128 8.089292 7.331384 6.835787 33 H 9.088193 10.046045 10.105958 9.215009 8.166641 34 H 5.106433 5.996925 5.840257 4.727580 3.540143 35 H 6.797106 8.065534 8.393974 7.543045 6.170790 36 H 2.929187 4.246253 5.260322 5.271193 4.275171 37 H 1.083886 2.131788 3.383469 3.867860 3.396911 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388248 2.140640 1.082823 41 H 8.264979 9.057843 8.683177 7.416195 6.434538 42 H 11.916428 12.913108 12.745516 11.545504 10.426887 43 H 11.040940 12.199305 12.305697 11.267738 10.007559 44 H 7.077493 8.229736 8.540632 7.772361 6.543771 45 H 5.410129 6.503484 6.798440 6.086489 4.904934 46 H 6.455433 7.445041 7.325329 6.172221 4.940629 47 H 6.782300 7.941042 8.096762 7.135126 5.821178 48 H 7.837381 8.942415 8.944967 7.837993 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374721 2.713629 2.389415 1.382152 32 H 5.628165 5.615795 6.433714 7.193963 7.204578 33 H 3.163633 3.684573 4.089226 4.080371 3.605704 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762429 4.037162 4.988918 5.045924 4.093915 36 H 7.308998 8.319242 9.601315 10.029621 9.215265 37 H 8.331992 9.143354 10.509190 11.151488 10.504557 38 H 10.046909 10.631518 12.014709 12.839860 12.369468 39 H 8.150160 8.193458 9.479071 10.608536 10.582946 40 H 5.905573 6.140430 7.479515 8.485580 8.323435 41 H 2.145708 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143994 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987091 4.919337 4.974356 4.039229 45 H 3.460955 4.488625 5.708052 6.128962 5.423104 46 H 3.319654 3.649152 4.728176 5.434018 5.217839 47 H 4.008034 4.724403 5.634195 5.957528 5.405625 48 H 2.672065 3.194743 3.927614 4.237053 3.851065 31 32 33 34 35 31 C 0.000000 32 H 6.469316 0.000000 33 H 3.109205 4.161250 0.000000 34 H 4.434734 5.019571 4.977617 0.000000 35 H 2.827616 7.126660 4.781714 3.484906 0.000000 36 H 7.860483 8.791907 8.575382 5.232240 5.211301 37 H 9.129097 8.388949 9.262229 5.634277 6.806500 38 H 11.023209 9.118791 10.880972 7.019159 8.931713 39 H 9.438478 7.377996 9.491074 5.013335 8.081843 40 H 7.131125 6.475359 7.588291 2.757585 5.632768 41 H 3.363394 5.280688 4.246763 3.182435 4.521078 42 H 3.383812 7.972696 4.844729 6.933306 6.052140 43 H 2.132467 7.990534 4.104394 6.554245 4.562396 44 H 2.799283 5.158583 2.679444 3.644363 2.562160 45 H 4.098634 4.601364 3.784774 2.558885 3.028504 46 H 4.242474 7.413638 6.257028 2.654913 3.060089 47 H 4.429259 8.595248 6.840431 3.883521 2.514431 48 H 3.070030 7.888270 5.749683 3.755781 2.473969 36 37 38 39 40 36 H 0.000000 37 H 2.316915 0.000000 38 H 4.708626 2.456094 0.000000 39 H 6.282638 4.951591 4.297981 0.000000 40 H 4.744305 4.292191 4.950894 2.470330 0.000000 41 H 8.222077 8.816266 10.101265 7.353689 5.458229 42 H 11.090898 12.233752 13.911052 11.584785 9.504007 43 H 9.722479 11.144751 13.113699 11.542218 9.239777 44 H 6.056793 7.088087 9.033718 8.287133 6.107759 45 H 4.864094 5.513260 7.319437 6.656354 4.598407 46 H 5.799438 6.885703 8.469067 6.399447 4.061799 47 H 5.351832 6.962856 8.869233 7.554794 5.163925 48 H 6.691986 8.110936 9.929690 8.105660 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973435 4.512984 0.000000 45 H 4.571464 7.186708 6.069033 1.770217 0.000000 46 H 3.490838 6.387815 6.051254 4.763347 4.411029 47 H 4.893584 6.870727 5.983906 4.909977 4.828809 48 H 3.557783 5.132186 4.545759 4.418203 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772415 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299614 0.0724509 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4588356970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000021 -0.000030 0.000032 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000000706 0.000000131 2 9 0.000000552 0.000000961 0.000000480 3 9 -0.000000230 0.000000428 -0.000000146 4 8 -0.000000042 -0.000000176 0.000000263 5 7 0.000000442 0.000000723 -0.000000187 6 7 0.000000668 0.000000007 0.000000838 7 7 0.000000684 -0.000000120 0.000000558 8 7 -0.000000265 -0.000000024 -0.000000069 9 7 -0.000000827 -0.000001823 -0.000001405 10 6 0.000001059 -0.000001650 0.000000193 11 6 0.000001166 -0.000000557 0.000000630 12 6 0.000000290 -0.000000801 0.000000274 13 6 -0.000000035 0.000001264 -0.000000183 14 6 -0.000000298 0.000000021 0.000000419 15 6 -0.000000275 0.000001082 0.000000085 16 6 -0.000000250 0.000000665 0.000000047 17 6 -0.000000474 0.000000337 -0.000000058 18 6 0.000000145 -0.000000056 -0.000000613 19 6 0.000000222 -0.000002091 -0.000000324 20 6 -0.000000179 -0.000000595 0.000000068 21 6 -0.000000154 -0.000000600 -0.000000639 22 6 0.000000067 -0.000001164 -0.000000679 23 6 -0.000000790 -0.000001075 -0.000000785 24 6 -0.000000591 -0.000001040 -0.000000856 25 6 -0.000000313 -0.000000892 -0.000000537 26 6 -0.000000198 0.000000429 0.000000396 27 6 0.000000114 0.000000348 -0.000000141 28 6 -0.000000295 0.000000525 0.000000604 29 6 -0.000000014 0.000001052 0.000000130 30 6 0.000000363 0.000001057 0.000000395 31 6 -0.000000102 0.000001014 0.000000931 32 1 0.000000979 -0.000000914 0.000000180 33 1 0.000000868 0.000000245 0.000000654 34 1 -0.000000029 -0.000000202 -0.000000182 35 1 -0.000000176 0.000000901 0.000000266 36 1 0.000000047 0.000000124 0.000000050 37 1 -0.000000017 -0.000000478 -0.000000162 38 1 -0.000000074 -0.000001223 -0.000000447 39 1 -0.000000602 -0.000001341 -0.000000865 40 1 -0.000000566 -0.000000538 -0.000000612 41 1 -0.000000251 0.000000160 -0.000000189 42 1 -0.000000062 0.000001099 0.000000449 43 1 0.000000264 0.000001380 0.000000672 44 1 0.000000541 0.000000571 0.000000495 45 1 0.000000682 -0.000000026 0.000000395 46 1 -0.000000811 0.000000483 -0.000000365 47 1 -0.000000787 0.000000876 -0.000000119 48 1 -0.000000554 0.000000929 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000132 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 17 112 DE= 9.09D-13 DEPred=-6.94D-11 R=-1.31D-02 Trust test=-1.31D-02 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00211 0.00298 0.00318 0.00452 0.00720 Eigenvalues --- 0.00878 0.01031 0.01475 0.01583 0.01649 Eigenvalues --- 0.01823 0.01912 0.02087 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02266 0.02274 Eigenvalues --- 0.02297 0.02301 0.02313 0.02354 0.02486 Eigenvalues --- 0.02523 0.02561 0.03049 0.03277 0.04396 Eigenvalues --- 0.04723 0.04952 0.05232 0.05478 0.05546 Eigenvalues --- 0.05617 0.06011 0.06801 0.07051 0.07298 Eigenvalues --- 0.07338 0.08504 0.08531 0.09532 0.12825 Eigenvalues --- 0.15291 0.15820 0.15886 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16014 0.16019 Eigenvalues --- 0.16037 0.16173 0.16259 0.17267 0.17736 Eigenvalues --- 0.18937 0.19548 0.21307 0.22032 0.22303 Eigenvalues --- 0.22910 0.23180 0.23300 0.23564 0.23833 Eigenvalues --- 0.24195 0.24581 0.24856 0.25002 0.25006 Eigenvalues --- 0.25276 0.25729 0.25838 0.26364 0.27188 Eigenvalues --- 0.28235 0.29537 0.29900 0.30318 0.31368 Eigenvalues --- 0.32590 0.33224 0.34078 0.34576 0.34684 Eigenvalues --- 0.34716 0.34957 0.35044 0.35150 0.35520 Eigenvalues --- 0.35544 0.35571 0.35602 0.35621 0.35797 Eigenvalues --- 0.35834 0.35960 0.36045 0.36301 0.36405 Eigenvalues --- 0.39034 0.40691 0.41020 0.42714 0.42793 Eigenvalues --- 0.43279 0.43727 0.46039 0.46126 0.47010 Eigenvalues --- 0.47141 0.47295 0.47562 0.47946 0.48007 Eigenvalues --- 0.48427 0.48683 0.50039 0.51723 0.52554 Eigenvalues --- 0.52733 0.53377 0.54035 0.56284 0.60129 Eigenvalues --- 0.64905 0.67347 1.31444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.09490385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45039 0.54961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 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0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 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Maximum Force 0.000001 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=-6.304716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926424 6.673210 2 9 0 -1.990501 10.818688 2.821766 3 9 0 2.366491 9.377838 -0.055841 4 8 0 1.084619 8.418779 4.468689 5 7 0 1.126026 11.196769 5.089680 6 7 0 2.141865 10.917905 5.937908 7 7 0 2.704274 12.620397 4.567916 8 7 0 -0.492100 7.381578 6.489922 9 7 0 3.768870 4.254776 11.990752 10 6 0 3.060116 11.794847 5.586280 11 6 0 1.482609 12.211066 4.283787 12 6 0 -0.101944 10.427917 5.115419 13 6 0 -0.055166 9.191387 4.179111 14 6 0 -1.350968 8.338842 4.373506 15 6 0 -1.368166 7.117338 3.443820 16 6 0 -1.477976 7.879388 5.803049 17 6 0 -2.193717 7.228974 8.033983 18 6 0 -0.874372 7.013040 7.765467 19 6 0 2.985225 4.722741 11.279115 20 6 0 0.121154 6.430269 8.682393 21 6 0 -0.114484 6.371674 10.060248 22 6 0 0.818113 5.810342 10.914305 23 6 0 2.013882 5.302236 10.397598 24 6 0 2.264553 5.362498 9.024188 25 6 0 1.322729 5.923005 8.178268 26 6 0 0.069155 9.649632 2.729422 27 6 0 1.178333 9.295788 1.965426 28 6 0 1.282408 9.735488 0.657633 29 6 0 0.319158 10.525750 0.057533 30 6 0 -0.792649 10.886033 0.808271 31 6 0 -0.894021 10.445758 2.114497 32 1 0 4.017921 11.846051 6.084920 33 1 0 0.829183 12.615843 3.524575 34 1 0 0.914572 7.975115 5.322577 35 1 0 -2.207734 8.974005 4.140210 36 1 0 -2.743971 7.003260 8.934611 37 1 0 -1.027641 6.782429 10.475258 38 1 0 0.628720 5.771003 11.980544 39 1 0 3.191968 4.968471 8.625200 40 1 0 1.511663 5.964434 7.112860 41 1 0 1.953732 8.678748 2.398037 42 1 0 0.439323 10.848510 -0.969359 43 1 0 -1.581456 11.502778 0.394742 44 1 0 -0.929544 11.081276 4.840452 45 1 0 -0.240721 10.104595 6.146320 46 1 0 -0.485612 6.499240 3.616776 47 1 0 -2.258769 6.512953 3.627397 48 1 0 -1.376619 7.427130 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481318 3.872870 5.596753 2.846854 0.000000 6 N 5.975075 5.176547 6.192518 3.085775 1.352474 7 N 7.665027 5.323167 5.657509 4.504079 2.188566 8 N 2.551392 5.245408 7.416442 2.765359 4.374322 9 N 9.342164 12.661975 13.165592 9.006973 10.139067 10 C 7.252836 5.839877 6.177101 4.068100 2.084469 11 C 6.630502 4.017302 5.257451 3.817594 1.343656 12 C 4.117675 2.996698 5.825613 2.421327 1.449036 13 C 4.045117 2.869847 4.882008 1.407085 2.499182 14 C 2.847034 2.994418 5.875213 2.438756 3.849176 15 C 3.697944 3.804503 5.595100 2.959773 5.056837 16 C 1.734686 4.217845 7.166021 2.939107 4.277235 17 C 1.718449 6.332026 9.531965 4.987428 5.952563 18 C 2.540095 6.337893 8.790240 4.084421 5.353972 19 C 8.187594 11.551848 12.269230 7.978403 9.147611 20 C 3.984893 7.619991 9.491387 4.757913 6.052841 21 C 4.699827 8.700058 10.841011 6.074045 7.037539 22 C 6.072424 9.922754 11.639098 6.958515 7.939437 23 C 6.758344 10.191151 11.225384 6.762272 7.981717 24 C 6.291583 9.292230 9.928759 5.611209 7.128486 25 C 4.977370 7.977300 8.990320 4.477338 6.114790 26 C 5.273271 2.370106 3.620679 2.360342 3.013541 27 C 6.427486 3.618570 2.346055 2.654101 3.657517 28 C 7.590126 4.070470 1.346178 4.036953 4.669351 29 C 7.835445 3.614045 2.349921 4.948086 5.140409 30 C 6.923299 2.343832 3.605760 4.796888 4.701950 31 C 5.609939 1.357046 4.059773 3.683189 3.673734 32 H 8.040580 6.914101 6.821162 4.791937 3.126520 33 H 6.811634 3.416771 5.066297 4.309518 2.133411 34 H 4.120418 4.772779 5.744831 0.977179 3.236976 35 H 2.847219 2.277793 6.220406 3.354960 4.117782 36 H 2.453749 7.245142 10.610545 6.050310 6.880835 37 H 4.423547 8.706000 11.364872 6.574051 7.288973 38 H 6.769141 10.780662 12.684781 7.977878 8.784661 39 H 7.115258 9.734623 9.771612 5.798459 7.453839 40 H 4.919226 7.364946 7.985758 3.632880 5.623105 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991024 6.107766 43 H 7.359314 2.554553 4.506071 5.763337 5.428309 44 H 4.184234 2.295578 6.143226 3.359159 2.073842 45 H 3.537533 3.824176 6.767018 2.722673 2.043851 46 H 4.194055 4.642668 5.468906 2.622215 5.180117 47 H 3.433950 4.388664 6.570148 3.939313 5.960977 48 H 4.592914 3.472679 4.882123 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430874 0.000000 9 N 9.147751 11.234566 7.628361 0.000000 10 C 1.317518 1.358390 5.736876 9.918279 0.000000 11 C 2.200682 1.319373 5.664844 11.310475 2.087643 12 C 2.439519 3.602997 3.364767 10.018037 3.476899 13 C 3.301693 4.418573 2.967518 10.000755 4.296872 14 C 4.615062 5.900381 2.476534 10.045634 5.733450 15 C 5.743265 6.937724 3.180574 10.374654 6.788144 16 C 4.728004 6.441578 1.300600 8.885655 5.997673 17 C 6.066219 8.066683 2.302805 7.749472 7.378428 18 C 5.261714 7.380616 1.381654 6.857168 6.564658 19 C 8.223127 10.367840 6.488265 1.157375 9.079023 20 C 5.635100 7.868870 2.467387 5.383664 6.855808 21 C 6.538579 8.783943 3.729575 4.825820 7.713966 22 C 7.252865 9.497953 4.874486 3.505066 8.320380 23 C 7.172234 9.381754 5.086604 2.591389 8.148458 24 C 6.356313 8.528119 4.254212 3.505784 7.336705 25 C 5.535271 7.732940 2.876030 4.827176 6.649469 26 C 4.024801 4.375998 4.427237 11.338632 4.659338 27 C 4.397757 4.489373 5.188989 11.516503 4.785080 28 C 5.478876 5.063074 6.534934 12.832002 5.629633 29 C 6.168862 5.515422 7.205524 13.915004 6.300040 30 C 5.909785 5.419540 6.682267 13.777841 6.204765 31 C 4.904895 4.867858 5.356779 12.554331 5.432174 32 H 2.098250 2.150949 6.358918 9.621244 1.081043 33 H 3.229598 2.145821 6.159270 12.256645 3.146701 34 H 3.247290 5.034997 1.921902 8.151840 4.388992 35 H 5.092099 6.132448 3.316680 10.937181 6.148049 36 H 6.940898 8.961229 3.345228 7.701380 8.237600 37 H 6.909086 9.105259 4.065549 5.629589 8.107786 38 H 8.080449 10.303843 5.830705 3.487061 9.115097 39 H 6.612111 8.674755 4.894370 3.488426 7.473408 40 H 5.129770 7.225019 2.532078 5.640190 6.222690 41 H 4.192840 4.561610 4.940473 10.718509 4.593371 42 H 7.114338 6.239471 8.278167 14.917362 7.123238 43 H 6.703125 6.085387 7.437890 14.684242 6.970048 44 H 3.265678 3.955730 4.074294 10.945454 4.121022 45 H 2.526188 4.182536 2.756098 9.189917 3.750482 46 H 5.640558 6.967683 3.005583 9.657210 6.670426 47 H 6.641359 7.925733 3.474144 10.553554 7.747656 48 H 6.090941 6.952288 4.187144 11.338868 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390305 1.551730 0.000000 14 C 4.799096 2.544549 1.563242 0.000000 15 C 5.897332 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976793 2.526440 1.506924 2.481680 17 C 7.238824 4.809029 4.825401 3.916774 4.665146 18 C 6.685576 4.390989 4.275306 3.672913 4.351016 19 C 10.357002 8.948229 8.923163 8.919988 9.277821 20 C 7.390461 5.362300 5.285301 4.937236 5.489334 21 C 8.367599 6.395670 6.522428 6.143100 6.775312 22 C 9.239837 7.469644 7.586627 7.340318 7.892794 23 C 9.240826 7.658376 7.620763 7.538758 7.942787 24 C 8.365746 6.821821 6.596685 6.599958 6.885972 25 C 7.398125 5.630716 5.345481 5.240337 5.575154 26 C 3.312830 2.515548 1.525465 2.537308 2.998127 27 C 3.737141 3.583752 2.536301 3.621044 3.662779 28 C 4.395174 4.718871 3.806042 4.763717 4.652213 29 C 4.696289 5.076329 4.348339 5.118546 5.092276 30 C 4.360243 4.386168 3.844252 4.417104 4.634695 31 C 3.670218 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222010 6.637351 7.638460 33 H 1.080377 2.860910 3.596859 4.875088 5.921859 34 H 4.398298 2.663166 1.930602 2.483084 3.078377 35 H 4.910988 2.738475 2.163866 1.091745 2.153379 36 H 8.161825 5.770165 5.884925 4.952566 5.661681 37 H 8.608470 6.547852 6.811038 6.305421 7.047640 38 H 10.071922 8.327704 8.545705 8.269219 8.869940 39 H 8.615390 7.278322 6.938631 7.076339 7.229049 40 H 6.857471 5.149386 4.634119 4.619148 4.804629 41 H 4.031784 3.830087 2.733258 3.865108 3.816631 42 H 5.526350 6.123267 5.431144 6.168451 6.055148 43 H 5.001483 5.062517 4.689728 5.088633 5.345508 44 H 2.721173 1.089682 2.184854 2.813642 4.225609 45 H 3.297895 1.089290 2.176762 2.737408 4.183102 46 H 6.078137 4.222279 2.783731 2.169243 1.091266 47 H 6.848157 4.710950 3.512017 2.171325 1.091859 48 H 5.883809 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762257 10.289557 6.767929 27 C 4.877449 7.243606 6.562394 10.531972 7.378785 28 C 6.127000 8.530920 7.911051 11.867734 8.756127 29 C 6.576007 8.989273 8.554291 12.911496 9.549889 30 C 5.870042 8.218758 7.962998 12.723879 9.093441 31 C 4.531299 6.861284 6.611913 11.480057 7.764792 32 H 6.783712 7.981271 7.079320 8.876242 7.159773 33 H 5.740073 7.647944 7.230399 11.273087 8.084907 34 H 2.442192 4.191647 3.177046 7.095484 3.782119 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784256 4.022110 2.686752 4.590302 2.148011 41 H 4.899970 7.146123 6.291428 9.776887 6.921498 42 H 7.639191 10.054557 9.629840 13.929530 10.619718 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388134 5.161105 5.010918 9.859653 6.123426 45 H 2.569082 3.955586 3.546952 8.106582 4.479207 46 H 2.769365 4.791853 4.198424 8.597331 5.102293 47 H 2.685190 4.464854 4.392068 9.447387 5.587831 48 H 3.436919 5.698824 5.407268 10.257782 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071571 9.026778 7.926119 6.719309 27 C 8.703331 9.610439 9.367397 8.153328 7.070779 28 C 10.083438 10.991891 10.726401 9.491411 8.431880 29 C 10.839682 11.847090 11.707866 10.528277 9.388224 30 C 10.316900 11.423183 11.445986 10.361332 9.133637 31 C 8.963303 10.092329 10.174550 9.141113 7.882803 32 H 7.927724 8.366093 8.089306 7.331443 6.835835 33 H 9.088189 10.046048 10.105978 9.215044 8.166672 34 H 5.106418 5.996913 5.840257 4.727593 3.540158 35 H 6.797108 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264962 9.057826 8.683169 7.416198 6.434544 42 H 11.916417 12.913098 12.745513 11.545509 10.426892 43 H 11.040935 12.199302 12.305702 11.267749 10.007569 44 H 7.077495 8.229747 8.540663 7.772407 6.543814 45 H 5.410127 6.503493 6.798474 6.086542 4.904985 46 H 6.455412 7.445013 7.325287 6.172171 4.940582 47 H 6.782293 7.941026 8.096728 7.135078 5.821133 48 H 7.837368 8.942395 8.944935 7.837954 6.554836 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628177 5.615811 6.433736 7.193987 7.204599 33 H 3.163593 3.684510 4.089158 4.080318 3.605674 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988916 5.045923 4.093914 36 H 7.308989 8.319236 9.601310 10.029616 9.215258 37 H 8.331973 9.143333 10.509169 11.151471 10.504543 38 H 10.046897 10.631499 12.014690 12.839846 12.369459 39 H 8.150180 8.193473 9.479082 10.608549 10.582962 40 H 5.905594 6.140449 7.479530 8.485594 8.323451 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919334 4.974352 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319659 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672065 3.194741 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469332 0.000000 33 H 3.109183 4.161249 0.000000 34 H 4.434734 5.019571 4.977596 0.000000 35 H 2.827615 7.126663 4.781721 3.484905 0.000000 36 H 7.860474 8.791845 8.575372 5.232229 5.211302 37 H 9.129083 8.388863 9.262209 5.634253 6.806501 38 H 11.023201 9.118732 10.880967 7.019141 8.931715 39 H 9.438497 7.378098 9.491124 5.013358 8.081845 40 H 7.131144 6.475447 7.588334 2.757620 5.632768 41 H 3.363394 5.280701 4.246695 3.182435 4.521078 42 H 3.383813 7.972723 4.844677 6.933306 6.052138 43 H 2.132467 7.990556 4.104381 6.554245 4.562395 44 H 2.799281 5.158584 2.679468 3.644371 2.562167 45 H 4.098633 4.601355 3.784787 2.558894 3.028507 46 H 4.242481 7.413632 6.256998 2.654898 3.060090 47 H 4.429262 8.595243 6.840416 3.883510 2.514430 48 H 3.070035 7.888271 5.749656 3.755767 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316926 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951591 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816241 10.101242 7.353703 5.458249 42 H 11.090894 12.233734 13.911037 11.584795 9.504019 43 H 9.722472 11.144739 13.113693 11.542235 9.239792 44 H 6.056773 7.088070 9.033720 8.287192 6.107814 45 H 4.864063 5.513233 7.319434 6.656423 4.598476 46 H 5.799447 6.885693 8.469043 6.399388 4.061740 47 H 5.351854 6.962865 8.869225 7.554733 5.163863 48 H 6.691998 8.110932 9.929675 8.105613 5.719795 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973431 4.512981 0.000000 45 H 4.571465 7.186707 6.069031 1.770218 0.000000 46 H 3.490842 6.387824 6.051262 4.763351 4.411027 47 H 4.893584 6.870730 5.983909 4.909982 4.828808 48 H 3.557778 5.132191 4.545767 4.418207 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595435688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000018 0.000017 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000049 0.000000616 0.000000156 2 9 0.000000332 0.000001055 0.000000609 3 9 -0.000000364 0.000000462 -0.000000005 4 8 -0.000000147 0.000000027 -0.000000057 5 7 0.000000650 -0.000000116 0.000000416 6 7 0.000000619 -0.000000520 0.000000162 7 7 0.000000943 -0.000000438 0.000000516 8 7 -0.000000118 -0.000000009 -0.000000058 9 7 -0.000000532 -0.000002000 -0.000001109 10 6 0.000000854 -0.000000741 0.000000385 11 6 0.000000961 -0.000000127 0.000000516 12 6 0.000000449 0.000000155 0.000000383 13 6 0.000000093 0.000000357 0.000000123 14 6 -0.000000182 0.000000550 0.000000167 15 6 -0.000000509 0.000000820 -0.000000070 16 6 -0.000000335 0.000000528 0.000000027 17 6 -0.000000141 0.000000198 0.000000039 18 6 -0.000000136 -0.000000076 -0.000000246 19 6 -0.000000294 -0.000001777 -0.000000812 20 6 -0.000000220 -0.000000529 -0.000000286 21 6 -0.000000121 -0.000000663 -0.000000341 22 6 -0.000000212 -0.000001069 -0.000000518 23 6 -0.000000418 -0.000001268 -0.000000771 24 6 -0.000000465 -0.000001118 -0.000000773 25 6 -0.000000432 -0.000000755 -0.000000564 26 6 0.000000011 0.000000509 0.000000244 27 6 -0.000000156 0.000000392 0.000000079 28 6 -0.000000038 0.000000561 0.000000066 29 6 -0.000000024 0.000000959 0.000000359 30 6 0.000000160 0.000001107 0.000000531 31 6 0.000000179 0.000000911 0.000000466 32 1 0.000000924 -0.000001050 0.000000223 33 1 0.000000852 0.000000222 0.000000659 34 1 -0.000000157 -0.000000115 -0.000000170 35 1 -0.000000018 0.000000862 0.000000308 36 1 -0.000000044 0.000000167 0.000000022 37 1 0.000000017 -0.000000530 -0.000000185 38 1 -0.000000088 -0.000001236 -0.000000498 39 1 -0.000000605 -0.000001284 -0.000000882 40 1 -0.000000511 -0.000000571 -0.000000565 41 1 -0.000000246 0.000000110 -0.000000123 42 1 -0.000000009 0.000001097 0.000000396 43 1 0.000000299 0.000001383 0.000000696 44 1 0.000000588 0.000000454 0.000000586 45 1 0.000000521 -0.000000000 0.000000321 46 1 -0.000000711 0.000000527 -0.000000287 47 1 -0.000000700 0.000000983 -0.000000109 48 1 -0.000000570 0.000000982 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000028 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= -2.18D-11 DEPred=-6.30D-11 R= 3.46D-01 Trust test= 3.46D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00245 0.00254 0.00303 0.00440 0.00743 Eigenvalues --- 0.00886 0.01036 0.01463 0.01586 0.01650 Eigenvalues --- 0.01823 0.01914 0.02082 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02238 0.02244 0.02263 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02314 0.02356 0.02490 Eigenvalues --- 0.02522 0.02561 0.03044 0.03280 0.04400 Eigenvalues --- 0.04751 0.04954 0.05237 0.05476 0.05555 Eigenvalues --- 0.05620 0.06017 0.06805 0.07056 0.07291 Eigenvalues --- 0.07435 0.08513 0.08537 0.09553 0.12773 Eigenvalues --- 0.15426 0.15844 0.15875 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16111 0.16322 0.17321 0.17786 Eigenvalues --- 0.18914 0.19574 0.21398 0.22031 0.22284 Eigenvalues --- 0.22906 0.23157 0.23346 0.23505 0.23783 Eigenvalues --- 0.24184 0.24584 0.24872 0.25002 0.25008 Eigenvalues --- 0.25303 0.25720 0.25846 0.26382 0.27310 Eigenvalues --- 0.28188 0.29541 0.30006 0.30339 0.31170 Eigenvalues --- 0.32634 0.33195 0.34099 0.34575 0.34701 Eigenvalues --- 0.34739 0.34943 0.34998 0.35154 0.35520 Eigenvalues --- 0.35540 0.35572 0.35601 0.35622 0.35781 Eigenvalues --- 0.35834 0.35962 0.36047 0.36298 0.36403 Eigenvalues --- 0.38768 0.40693 0.40996 0.42692 0.42790 Eigenvalues --- 0.43329 0.43738 0.46113 0.46245 0.46968 Eigenvalues --- 0.47145 0.47295 0.47562 0.47870 0.48020 Eigenvalues --- 0.48547 0.48777 0.50158 0.51852 0.52564 Eigenvalues --- 0.52744 0.53243 0.54050 0.56306 0.60102 Eigenvalues --- 0.65188 0.67265 1.31410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.79201916D-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= 2.45071609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000008 0.000004 NO Predicted change in Energy=-1.499977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977894 7.926413 6.673206 2 9 0 -1.990502 10.818692 2.821766 3 9 0 2.366486 9.377834 -0.055844 4 8 0 1.084616 8.418779 4.468688 5 7 0 1.126029 11.196766 5.089683 6 7 0 2.141861 10.917900 5.937919 7 7 0 2.704286 12.620385 4.567924 8 7 0 -0.492100 7.381582 6.489922 9 7 0 3.768876 4.254790 11.990753 10 6 0 3.060118 11.794837 5.586294 11 6 0 1.482622 12.211057 4.283788 12 6 0 -0.101944 10.427918 5.115419 13 6 0 -0.055168 9.191388 4.179110 14 6 0 -1.350970 8.338844 4.373506 15 6 0 -1.368170 7.117341 3.443818 16 6 0 -1.477977 7.879388 5.803048 17 6 0 -2.193719 7.228964 8.033979 18 6 0 -0.874373 7.013038 7.765465 19 6 0 2.985230 4.722751 11.279115 20 6 0 0.121155 6.430270 8.682391 21 6 0 -0.114484 6.371674 10.060247 22 6 0 0.818114 5.810345 10.914304 23 6 0 2.013885 5.302244 10.397597 24 6 0 2.264557 5.362508 9.024188 25 6 0 1.322731 5.923012 8.178267 26 6 0 0.069152 9.649633 2.729421 27 6 0 1.178329 9.295787 1.965424 28 6 0 1.282404 9.735486 0.657631 29 6 0 0.319155 10.525749 0.057531 30 6 0 -0.792651 10.886035 0.808270 31 6 0 -0.894023 10.445760 2.114497 32 1 0 4.017920 11.846040 6.084941 33 1 0 0.829202 12.615834 3.524570 34 1 0 0.914570 7.975117 5.322577 35 1 0 -2.207736 8.974008 4.140211 36 1 0 -2.743974 7.003244 8.934605 37 1 0 -1.027644 6.782425 10.475255 38 1 0 0.628719 5.771004 11.980543 39 1 0 3.191975 4.968485 8.625201 40 1 0 1.511667 5.964442 7.112860 41 1 0 1.953728 8.678744 2.398034 42 1 0 0.439320 10.848509 -0.969361 43 1 0 -1.581457 11.502781 0.394742 44 1 0 -0.929541 11.081280 4.840450 45 1 0 -0.240724 10.104596 6.146319 46 1 0 -0.485617 6.499242 3.616772 47 1 0 -2.258774 6.512956 3.627395 48 1 0 -1.376624 7.427135 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916687 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648259 4.234180 4.799412 0.000000 5 N 5.481326 3.872874 5.596758 2.846851 0.000000 6 N 5.975076 5.176551 6.192532 3.085776 1.352474 7 N 7.665034 5.323176 5.657515 4.504072 2.188566 8 N 2.551392 5.245407 7.416440 2.765357 4.374316 9 N 9.342164 12.661973 13.165590 9.006971 10.139055 10 C 7.252839 5.839883 6.177115 4.068098 2.084469 11 C 6.630512 4.017310 5.257449 3.817586 1.343656 12 C 4.117683 2.996698 5.825614 2.421327 1.449036 13 C 4.045120 2.869847 4.882008 1.407085 2.499182 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697939 3.804503 5.595098 2.959774 5.056837 16 C 1.734686 4.217847 7.166020 2.939106 4.277234 17 C 1.718449 6.332030 9.531964 4.987429 5.952567 18 C 2.540095 6.337894 8.790238 4.084420 5.353969 19 C 8.187594 11.551847 12.269227 7.978401 9.147599 20 C 3.984893 7.619991 9.491385 4.757912 6.052834 21 C 4.699827 8.700058 10.841010 6.074044 7.037534 22 C 6.072424 9.922753 11.639097 6.958514 7.939430 23 C 6.758344 10.191150 11.225381 6.762271 7.981706 24 C 6.291583 9.292228 9.928756 5.611206 7.128473 25 C 4.977369 7.977299 8.990317 4.477336 6.114779 26 C 5.273273 2.370106 3.620679 2.360342 3.013544 27 C 6.427486 3.618570 2.346055 2.654101 3.657520 28 C 7.590127 4.070470 1.346178 4.036953 4.669356 29 C 7.835447 3.614045 2.349921 4.948086 5.140415 30 C 6.923302 2.343832 3.605760 4.796888 4.701955 31 C 5.609943 1.357046 4.059773 3.683188 3.673738 32 H 8.040581 6.914108 6.821181 4.791937 3.126520 33 H 6.811649 3.416780 5.066286 4.309508 2.133410 34 H 4.120418 4.772779 5.744831 0.977179 3.236970 35 H 2.847220 2.277795 6.220406 3.354960 4.117783 36 H 2.453749 7.245148 10.610544 6.050311 6.880841 37 H 4.423547 8.706001 11.364872 6.574051 7.288971 38 H 6.769141 10.780662 12.684780 7.977877 8.784654 39 H 7.115258 9.734621 9.771608 5.798456 7.453824 40 H 4.919226 7.364945 7.985754 3.632876 5.623092 41 H 6.569931 4.507313 2.584688 2.260651 3.777630 42 H 8.867064 4.503062 2.590631 5.991024 6.107771 43 H 7.359318 2.554553 4.506071 5.763337 5.428315 44 H 4.184248 2.295577 6.143225 3.359158 2.073842 45 H 3.537540 3.824174 6.767019 2.722674 2.043851 46 H 4.194049 4.642668 5.468902 2.622216 5.180116 47 H 3.433942 4.388664 6.570144 3.939314 5.960977 48 H 4.592910 3.472678 4.882120 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430864 0.000000 9 N 9.147733 11.234541 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918253 0.000000 11 C 2.200682 1.319373 5.664837 11.310457 2.087643 12 C 2.439519 3.602997 3.364765 10.018033 3.476899 13 C 3.301695 4.418572 2.967517 10.000753 4.296873 14 C 4.615062 5.900381 2.476535 10.045635 5.733450 15 C 5.743266 6.937723 3.180577 10.374658 6.788145 16 C 4.727999 6.441577 1.300600 8.885656 5.997669 17 C 6.066216 8.066685 2.302805 7.749472 7.378425 18 C 5.261705 7.380610 1.381654 6.857168 6.564648 19 C 8.223109 10.367817 6.488265 1.157375 9.078999 20 C 5.635087 7.868858 2.467387 5.383664 6.855793 21 C 6.538567 8.783932 3.729575 4.825820 7.713952 22 C 7.252850 9.497938 4.874485 3.505066 8.320362 23 C 7.172218 9.381734 5.086604 2.591389 8.148436 24 C 6.356295 8.528096 4.254212 3.505784 7.336681 25 C 5.535255 7.732922 2.876031 4.827177 6.649449 26 C 4.024808 4.376002 4.427236 11.338630 4.659346 27 C 4.397767 4.489377 5.188987 11.516501 4.785090 28 C 5.478888 5.063081 6.534932 12.832000 5.629647 29 C 6.168873 5.515432 7.205523 13.915002 6.300054 30 C 5.909794 5.419551 6.682266 13.777839 6.204777 31 C 4.904902 4.867866 5.356778 12.554329 5.432183 32 H 2.098250 2.150949 6.358905 9.621212 1.081043 33 H 3.229598 2.145821 6.159265 12.256630 3.146701 34 H 3.247285 5.034987 1.921900 8.151838 4.388984 35 H 5.092098 6.132452 3.316680 10.937180 6.148050 36 H 6.940897 8.961234 3.345228 7.701380 8.237599 37 H 6.909077 9.105253 4.065548 5.629589 8.107775 38 H 8.080436 10.303830 5.830705 3.487061 9.115080 39 H 6.612092 8.674728 4.894370 3.488426 7.473381 40 H 5.129754 7.224999 2.532078 5.640190 6.222669 41 H 4.192850 4.561610 4.940471 10.718507 4.593380 42 H 7.114350 6.239482 8.278165 14.917360 7.123253 43 H 6.703133 6.085399 7.437889 14.684240 6.970060 44 H 3.265677 3.955731 4.074295 10.945452 4.121022 45 H 2.526184 4.182536 2.756095 9.189915 3.750480 46 H 5.640559 6.967680 3.005587 9.657216 6.670426 47 H 6.641358 7.925733 3.474148 10.553560 7.747655 48 H 6.090944 6.952289 4.187146 11.338872 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897330 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976795 2.526441 1.506924 2.481680 17 C 7.238830 4.809036 4.825403 3.916774 4.665144 18 C 6.685574 4.390990 4.275306 3.672913 4.351017 19 C 10.356986 8.948225 8.923161 8.919989 9.277825 20 C 7.390453 5.362300 5.285300 4.937236 5.489336 21 C 8.367593 6.395670 6.522428 6.143100 6.775314 22 C 9.239828 7.469643 7.586627 7.340319 7.892797 23 C 9.240812 7.658373 7.620761 7.538758 7.942791 24 C 8.365729 6.821817 6.596682 6.599959 6.885976 25 C 7.398111 5.630713 5.345479 5.240337 5.575158 26 C 3.312831 2.515549 1.525465 2.537307 2.998126 27 C 3.737139 3.583753 2.536301 3.621043 3.662777 28 C 4.395174 4.718872 3.806042 4.763716 4.652211 29 C 4.696293 5.076329 4.348339 5.118545 5.092273 30 C 4.360249 4.386168 3.844252 4.417104 4.634694 31 C 3.670223 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638461 33 H 1.080377 2.860911 3.596855 4.875089 5.921857 34 H 4.398290 2.663165 1.930602 2.483084 3.078379 35 H 4.910992 2.738475 2.163866 1.091745 2.153379 36 H 8.161833 5.770173 5.884928 4.952566 5.661677 37 H 8.608469 6.547854 6.811039 6.305421 7.047640 38 H 10.071915 8.327704 8.545705 8.269219 8.869942 39 H 8.615370 7.278316 6.938628 7.076339 7.229055 40 H 6.857455 5.149381 4.634116 4.619149 4.804634 41 H 4.031779 3.830088 2.733258 3.865107 3.816628 42 H 5.526354 6.123267 5.431144 6.168451 6.055145 43 H 5.001491 5.062517 4.689728 5.088633 5.345507 44 H 2.721176 1.089682 2.184855 2.813645 4.225610 45 H 3.297896 1.089290 2.176761 2.737407 4.183101 46 H 6.078133 4.222279 2.783731 2.169243 1.091266 47 H 6.848156 4.710950 3.512017 2.171325 1.091859 48 H 5.883808 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254483 5.762257 10.289555 6.767928 27 C 4.877448 7.243605 6.562393 10.531970 7.378784 28 C 6.126999 8.530920 7.911050 11.867732 8.756125 29 C 6.576007 8.989274 8.554290 12.911494 9.549888 30 C 5.870042 8.218760 7.962998 12.723877 9.093440 31 C 4.531300 6.861287 6.611914 11.480055 7.764791 32 H 6.783707 7.981265 7.079307 8.876212 7.159755 33 H 5.740075 7.647953 7.230400 11.273073 8.084903 34 H 2.442192 4.191647 3.177045 7.095482 3.782118 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022109 2.686751 4.590302 2.148011 41 H 4.899968 7.146121 6.291426 9.776885 6.921496 42 H 7.639190 10.054557 9.629839 13.929527 10.619717 43 H 6.510719 8.774869 8.659407 13.612238 9.864806 44 H 3.388140 5.161115 5.010923 9.859652 6.123428 45 H 2.569082 3.955592 3.546953 8.106580 4.479207 46 H 2.769365 4.791850 4.198425 8.597337 5.102296 47 H 2.685190 4.464849 4.392069 9.447393 5.587834 48 H 3.436919 5.698822 5.407268 10.257786 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071570 9.026777 7.926116 6.719307 27 C 8.703330 9.610437 9.367394 8.153325 7.070776 28 C 10.083437 10.991890 10.726399 9.491408 8.431877 29 C 10.839681 11.847089 11.707864 10.528275 9.388222 30 C 10.316900 11.423183 11.445984 10.361330 9.133635 31 C 8.963303 10.092328 10.174549 9.141111 7.882802 32 H 7.927705 8.366070 8.089278 7.331414 6.835811 33 H 9.088187 10.046043 10.105967 9.215030 8.166660 34 H 5.106417 5.996912 5.840255 4.727590 3.540155 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683167 7.416195 6.434541 42 H 11.916417 12.913097 12.745511 11.545506 10.426890 43 H 11.040935 12.199302 12.305701 11.267747 10.007567 44 H 7.077499 8.229749 8.540662 7.772405 6.543813 45 H 5.410127 6.503493 6.798472 6.086540 4.904983 46 H 6.455414 7.445016 7.325292 6.172176 4.940587 47 H 6.782294 7.941029 8.096732 7.135084 5.821138 48 H 7.837369 8.942397 8.944939 7.837958 6.554840 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628186 5.615824 6.433753 7.194004 7.204613 33 H 3.163588 3.684500 4.089149 4.080314 3.605676 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308991 8.319236 9.601310 10.029618 9.215261 37 H 8.331974 9.143332 10.509169 11.151471 10.504543 38 H 10.046896 10.631499 12.014689 12.839846 12.369459 39 H 8.150176 8.193469 9.479078 10.608545 10.582959 40 H 5.905591 6.140445 7.479526 8.485591 8.323449 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919333 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319657 3.649155 4.728180 5.434024 5.217845 47 H 4.008034 4.724402 5.634193 5.957529 5.405626 48 H 2.672064 3.194739 3.927612 4.237054 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469342 0.000000 33 H 3.109185 4.161250 0.000000 34 H 4.434734 5.019563 4.977587 0.000000 35 H 2.827616 7.126663 4.781726 3.484906 0.000000 36 H 7.860478 8.791841 8.575385 5.232230 5.211302 37 H 9.129083 8.388848 9.262212 5.634253 6.806500 38 H 11.023201 9.118709 10.880964 7.019141 8.931714 39 H 9.438495 7.378066 9.491105 5.013355 8.081845 40 H 7.131142 6.475424 7.588319 2.757617 5.632768 41 H 3.363394 5.280713 4.246683 3.182435 4.521077 42 H 3.383813 7.972742 4.844673 6.933306 6.052139 43 H 2.132467 7.990570 4.104387 6.554245 4.562396 44 H 2.799279 5.158583 2.679473 3.644371 2.562170 45 H 4.098631 4.601352 3.784789 2.558894 3.028503 46 H 4.242480 7.413632 6.256992 2.654901 3.060090 47 H 4.429261 8.595242 6.840416 3.883513 2.514430 48 H 3.070034 7.888275 5.749653 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816241 10.101241 7.353698 5.458245 42 H 11.090895 12.233735 13.911036 11.584792 9.504016 43 H 9.722476 11.144740 13.113693 11.542232 9.239790 44 H 6.056786 7.088075 9.033722 8.287188 6.107812 45 H 4.864071 5.513235 7.319435 6.656419 4.598473 46 H 5.799443 6.885694 8.469046 6.399394 4.061746 47 H 5.351848 6.962865 8.869227 7.554741 5.163870 48 H 6.691994 8.110932 9.929676 8.105618 5.719800 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973429 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490839 6.387821 6.051261 4.763353 4.411027 47 H 4.893581 6.870727 5.983909 4.909984 4.828807 48 H 3.557776 5.132188 4.545765 4.418208 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595857866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000694 0.000000216 2 9 0.000000327 0.000001049 0.000000605 3 9 -0.000000327 0.000000470 -0.000000024 4 8 -0.000000148 -0.000000001 -0.000000076 5 7 0.000000719 -0.000000272 0.000000444 6 7 0.000000561 -0.000000522 0.000000096 7 7 0.000001098 -0.000000417 0.000000489 8 7 -0.000000240 -0.000000108 -0.000000112 9 7 -0.000000572 -0.000002003 -0.000001158 10 6 0.000000818 -0.000000759 0.000000305 11 6 0.000000742 -0.000000064 0.000000706 12 6 0.000000528 0.000000182 0.000000401 13 6 0.000000103 0.000000414 0.000000152 14 6 -0.000000174 0.000000535 0.000000160 15 6 -0.000000522 0.000000825 -0.000000065 16 6 -0.000000192 0.000000421 0.000000068 17 6 -0.000000117 0.000000279 0.000000058 18 6 -0.000000106 -0.000000082 -0.000000285 19 6 -0.000000219 -0.000001811 -0.000000717 20 6 -0.000000230 -0.000000515 -0.000000276 21 6 -0.000000127 -0.000000668 -0.000000407 22 6 -0.000000240 -0.000001042 -0.000000498 23 6 -0.000000445 -0.000001261 -0.000000771 24 6 -0.000000498 -0.000001126 -0.000000855 25 6 -0.000000407 -0.000000735 -0.000000549 26 6 0.000000015 0.000000531 0.000000240 27 6 -0.000000120 0.000000400 0.000000044 28 6 -0.000000083 0.000000564 0.000000120 29 6 -0.000000030 0.000000979 0.000000350 30 6 0.000000178 0.000001091 0.000000504 31 6 0.000000182 0.000000899 0.000000468 32 1 0.000000922 -0.000001051 0.000000210 33 1 0.000000835 0.000000245 0.000000623 34 1 -0.000000161 -0.000000129 -0.000000171 35 1 -0.000000018 0.000000889 0.000000303 36 1 -0.000000050 0.000000205 0.000000042 37 1 0.000000042 -0.000000507 -0.000000171 38 1 -0.000000072 -0.000001213 -0.000000486 39 1 -0.000000610 -0.000001326 -0.000000882 40 1 -0.000000516 -0.000000603 -0.000000548 41 1 -0.000000240 0.000000134 -0.000000118 42 1 -0.000000006 0.000001100 0.000000400 43 1 0.000000282 0.000001373 0.000000699 44 1 0.000000599 0.000000419 0.000000574 45 1 0.000000486 0.000000033 0.000000327 46 1 -0.000000706 0.000000533 -0.000000284 47 1 -0.000000697 0.000000979 -0.000000110 48 1 -0.000000569 0.000000970 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000595 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 0.000000058 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= -1.05D-11 DEPred=-1.50D-12 R= 6.97D+00 Trust test= 6.97D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00234 0.00298 0.00340 0.00442 0.00730 Eigenvalues --- 0.00881 0.01035 0.01461 0.01602 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02123 0.02127 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02232 Eigenvalues --- 0.02239 0.02243 0.02263 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02316 0.02354 0.02494 Eigenvalues --- 0.02522 0.02561 0.03044 0.03281 0.04409 Eigenvalues --- 0.04738 0.04918 0.05241 0.05458 0.05555 Eigenvalues --- 0.05619 0.06025 0.06803 0.07052 0.07181 Eigenvalues --- 0.07443 0.08504 0.08537 0.09537 0.12712 Eigenvalues --- 0.15372 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16109 0.16320 0.17317 0.17717 Eigenvalues --- 0.18908 0.19569 0.21415 0.22029 0.22256 Eigenvalues --- 0.22916 0.23161 0.23325 0.23479 0.23789 Eigenvalues --- 0.24184 0.24574 0.24852 0.25003 0.25009 Eigenvalues --- 0.25291 0.25747 0.25854 0.26365 0.27266 Eigenvalues --- 0.28185 0.29545 0.30014 0.30307 0.31054 Eigenvalues --- 0.32638 0.33195 0.34090 0.34566 0.34697 Eigenvalues --- 0.34739 0.34889 0.34997 0.35152 0.35516 Eigenvalues --- 0.35537 0.35570 0.35600 0.35620 0.35778 Eigenvalues --- 0.35835 0.35966 0.36044 0.36296 0.36403 Eigenvalues --- 0.38729 0.40663 0.41022 0.42669 0.42793 Eigenvalues --- 0.43279 0.43683 0.46073 0.46151 0.46970 Eigenvalues --- 0.47144 0.47294 0.47563 0.47767 0.48021 Eigenvalues --- 0.48542 0.48742 0.50076 0.51847 0.52533 Eigenvalues --- 0.52748 0.53214 0.54058 0.56293 0.60053 Eigenvalues --- 0.65159 0.67246 1.31425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.66742985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34124018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00001 0.00001 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 0.00001 0.00001 1.26883 D6 -0.83885 0.00000 0.00000 0.00001 0.00001 -0.83883 D7 -2.93755 0.00000 0.00000 0.00001 0.00001 -2.93753 D8 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 -0.00000 0.00000 0.00001 0.00001 3.11799 D10 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D11 -3.13427 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0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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=-2.855432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977875 7.926470 6.673226 2 9 0 -1.990506 10.818670 2.821757 3 9 0 2.366509 9.377849 -0.055831 4 8 0 1.084626 8.418788 4.468696 5 7 0 1.126013 11.196786 5.089672 6 7 0 2.141864 10.917928 5.937887 7 7 0 2.704235 12.620442 4.567906 8 7 0 -0.492099 7.381568 6.489921 9 7 0 3.768850 4.254716 11.990739 10 6 0 3.060098 11.794888 5.586260 11 6 0 1.482573 12.211097 4.283786 12 6 0 -0.101948 10.427920 5.115418 13 6 0 -0.055161 9.191388 4.179113 14 6 0 -1.350959 8.338836 4.373507 15 6 0 -1.368143 7.117326 3.443829 16 6 0 -1.477970 7.879393 5.803052 17 6 0 -2.193704 7.229018 8.034000 18 6 0 -0.874367 7.013051 7.765473 19 6 0 2.985210 4.722693 11.279106 20 6 0 0.121155 6.430266 8.682396 21 6 0 -0.114472 6.371690 10.060254 22 6 0 0.818121 5.810344 10.914307 23 6 0 2.013872 5.302205 10.397593 24 6 0 2.264531 5.362448 9.024180 25 6 0 1.322712 5.922969 8.178263 26 6 0 0.069160 9.649630 2.729423 27 6 0 1.178344 9.295794 1.965432 28 6 0 1.282420 9.735490 0.657638 29 6 0 0.319164 10.525741 0.057532 30 6 0 -0.792648 10.886017 0.808265 31 6 0 -0.894020 10.445746 2.114493 32 1 0 4.017907 11.846101 6.084891 33 1 0 0.829134 12.615872 3.524583 34 1 0 0.914577 7.975117 5.322580 35 1 0 -2.207728 8.973991 4.140201 36 1 0 -2.743955 7.003324 8.934635 37 1 0 -1.027615 6.782471 10.475268 38 1 0 0.628736 5.771020 11.980548 39 1 0 3.191933 4.968395 8.625187 40 1 0 1.511637 5.964384 7.112854 41 1 0 1.953748 8.678761 2.398047 42 1 0 0.439331 10.848500 -0.969361 43 1 0 -1.581459 11.502755 0.394732 44 1 0 -0.929556 11.081269 4.840454 45 1 0 -0.240717 10.104599 6.146321 46 1 0 -0.485586 6.499234 3.616795 47 1 0 -2.258743 6.512936 3.627404 48 1 0 -1.376590 7.427111 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916660 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481287 3.872867 5.596746 2.846858 0.000000 6 N 5.975054 5.176543 6.192493 3.085770 1.352474 7 N 7.664993 5.323158 5.657510 4.504096 2.188566 8 N 2.551392 5.245410 7.416444 2.765364 4.374342 9 N 9.342164 12.661987 13.165596 9.006980 10.139115 10 C 7.252812 5.839870 6.177082 4.068107 2.084469 11 C 6.630464 4.017295 5.257462 3.817612 1.343657 12 C 4.117642 2.996702 5.825612 2.421326 1.449036 13 C 4.045105 2.869847 4.882008 1.407084 2.499182 14 C 2.847036 2.994416 5.875215 2.438756 3.849177 15 C 3.697967 3.804505 5.595106 2.959769 5.056837 16 C 1.734686 4.217839 7.166024 2.939108 4.277235 17 C 1.718449 6.332012 9.531966 4.987424 5.952544 18 C 2.540095 6.337889 8.790241 4.084420 5.353977 19 C 8.187594 11.551859 12.269232 7.978409 9.147655 20 C 3.984893 7.619993 9.491389 4.757915 6.052860 21 C 4.699827 8.700056 10.841007 6.074040 7.037545 22 C 6.072424 9.922756 11.639095 6.958513 7.939454 23 C 6.758344 10.191159 11.225386 6.762278 7.981755 24 C 6.291582 9.292241 9.928768 5.611222 7.128540 25 C 4.977369 7.977309 8.990329 4.477352 6.114837 26 C 5.273262 2.370106 3.620679 2.360342 3.013536 27 C 6.427483 3.618570 2.346055 2.654102 3.657511 28 C 7.590124 4.070470 1.346177 4.036954 4.669344 29 C 7.835439 3.614045 2.349921 4.948086 5.140402 30 C 6.923288 2.343832 3.605760 4.796888 4.701944 31 C 5.609925 1.357046 4.059773 3.683189 3.673729 32 H 8.040561 6.914093 6.821134 4.791941 3.126520 33 H 6.811590 3.416763 5.066328 4.309541 2.133411 34 H 4.120412 4.772779 5.744830 0.977179 3.236990 35 H 2.847218 2.277789 6.220404 3.354960 4.117783 36 H 2.453749 7.245125 10.610546 6.050304 6.880808 37 H 4.423547 8.705992 11.364863 6.574040 7.288960 38 H 6.769142 10.780662 12.684774 7.977872 8.784669 39 H 7.115258 9.734639 9.771626 5.798480 7.453909 40 H 4.919224 7.364958 7.985774 3.632906 5.623167 41 H 6.569932 4.507313 2.584688 2.260651 3.777623 42 H 8.867057 4.503062 2.590630 5.991024 6.107758 43 H 7.359300 2.554553 4.506071 5.763337 5.428304 44 H 4.184188 2.295585 6.143231 3.359158 2.073841 45 H 3.537501 3.824184 6.767014 2.722667 2.043852 46 H 4.194076 4.642672 5.468917 2.622210 5.180117 47 H 3.433987 4.388664 6.570152 3.939310 5.960978 48 H 4.592935 3.472684 4.882125 3.366116 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443911 6.430901 0.000000 9 N 9.147814 11.234644 7.628361 0.000000 10 C 1.317518 1.358390 5.736907 9.918360 0.000000 11 C 2.200681 1.319373 5.664866 11.310534 2.087643 12 C 2.439519 3.602997 3.364779 10.018062 3.476899 13 C 3.301688 4.418579 2.967524 10.000765 4.296873 14 C 4.615064 5.900385 2.476532 10.045632 5.733454 15 C 5.743261 6.937730 3.180559 10.374628 6.788145 16 C 4.728010 6.441582 1.300600 8.885656 5.997680 17 C 6.066210 8.066664 2.302805 7.749472 7.378417 18 C 5.261729 7.380627 1.381654 6.857168 6.564674 19 C 8.223186 10.367911 6.488265 1.157375 9.079099 20 C 5.635131 7.868901 2.467387 5.383664 6.855845 21 C 6.538596 8.783956 3.729575 4.825820 7.713986 22 C 7.252894 9.497982 4.874486 3.505067 8.320415 23 C 7.172287 9.381814 5.086604 2.591389 8.148524 24 C 6.356383 8.528200 4.254212 3.505784 7.336791 25 C 5.535333 7.733009 2.876030 4.827177 6.649543 26 C 4.024788 4.375998 4.427241 11.338641 4.659330 27 C 4.397737 4.489377 5.188992 11.516509 4.785067 28 C 5.478854 5.063073 6.534937 12.832007 5.629616 29 C 6.168843 5.515416 7.205526 13.915011 6.300023 30 C 5.909771 5.419531 6.682268 13.777850 6.204751 31 C 4.904885 4.867852 5.356781 12.554340 5.432164 32 H 2.098250 2.150949 6.358951 9.621341 1.081043 33 H 3.229598 2.145821 6.159287 12.256698 3.146701 34 H 3.247303 5.035023 1.921905 8.151847 4.389014 35 H 5.092103 6.132448 3.316682 10.937184 6.148051 36 H 6.940883 8.961200 3.345228 7.701380 8.237581 37 H 6.909083 9.105248 4.065548 5.629589 8.107781 38 H 8.080469 10.303861 5.830705 3.487061 9.115121 39 H 6.612199 8.674860 4.894370 3.488426 7.473518 40 H 5.129847 7.225106 2.532077 5.640190 6.222781 41 H 4.192818 4.561619 4.940476 10.718513 4.593360 42 H 7.114317 6.239463 8.278168 14.917368 7.123218 43 H 6.703113 6.085374 7.437891 14.684252 6.970033 44 H 3.265679 3.955727 4.074297 10.945476 4.121022 45 H 2.526191 4.182535 2.756111 9.189939 3.750483 46 H 5.640551 6.967694 3.005563 9.657175 6.670429 47 H 6.641358 7.925739 3.474127 10.553522 7.747658 48 H 6.090932 6.952291 4.187131 11.338841 6.994975 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390313 1.551730 0.000000 14 C 4.799100 2.544550 1.563242 0.000000 15 C 5.897339 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976788 2.526439 1.506924 2.481681 17 C 7.238800 4.809006 4.825393 3.916775 4.665157 18 C 6.685581 4.390985 4.275304 3.672912 4.351011 19 C 10.357056 8.948251 8.923171 8.919986 9.277796 20 C 7.390482 5.362307 5.285304 4.937234 5.489320 21 C 8.367604 6.395667 6.522425 6.143098 6.775303 22 C 9.239856 7.469648 7.586627 7.340316 7.892781 23 C 9.240871 7.658395 7.620770 7.538755 7.942765 24 C 8.365810 6.821850 6.596698 6.599955 6.885944 25 C 7.398179 5.630742 5.345493 5.240334 5.575128 26 C 3.312837 2.515549 1.525465 2.537308 2.998130 27 C 3.737153 3.583751 2.536301 3.621045 3.662783 28 C 4.395184 4.718871 3.806043 4.763718 4.652218 29 C 4.696293 5.076330 4.348339 5.118546 5.092280 30 C 4.360242 4.386170 3.844252 4.417103 4.634698 31 C 3.670217 3.103748 2.557295 3.122661 3.615288 32 H 3.131313 4.463667 5.222009 6.637354 7.638459 33 H 1.080377 2.860909 3.596870 4.875091 5.921871 34 H 4.398322 2.663171 1.930602 2.483079 3.078363 35 H 4.910987 2.738479 2.163866 1.091745 2.153379 36 H 8.161791 5.770136 5.884915 4.952567 5.661696 37 H 8.608454 6.547835 6.811029 6.305419 7.047639 38 H 10.071930 8.327702 8.545702 8.269217 8.869929 39 H 8.615475 7.278361 6.938650 7.076336 7.229015 40 H 6.857542 5.149423 4.634139 4.619145 4.804596 41 H 4.031799 3.830084 2.733258 3.865110 3.816634 42 H 5.526352 6.123268 5.431144 6.168451 6.055152 43 H 5.001478 5.062520 4.689728 5.088631 5.345511 44 H 2.721169 1.089682 2.184854 2.813638 4.225608 45 H 3.297893 1.089290 2.176761 2.737412 4.183103 46 H 6.078150 4.222277 2.783732 2.169244 1.091266 47 H 6.848162 4.710951 3.512017 2.171325 1.091859 48 H 5.883816 4.244583 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254475 5.762256 10.289564 6.767931 27 C 4.877451 7.243603 6.562394 10.531977 7.378787 28 C 6.127001 8.530918 7.911051 11.867738 8.756128 29 C 6.576006 8.989268 8.554290 12.911502 9.549890 30 C 5.870039 8.218750 7.962995 12.723886 9.093442 31 C 4.531296 6.861274 6.611911 11.480065 7.764793 32 H 6.783721 7.981265 7.079342 8.876332 7.159817 33 H 5.740068 7.647914 7.230398 11.273134 8.084923 34 H 2.442191 4.191643 3.177045 7.095490 3.782121 35 H 2.120322 4.266943 4.331944 9.798168 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820338 2.742072 2.723902 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148010 41 H 4.899973 7.146123 6.291429 9.776891 6.921500 42 H 7.639190 10.054553 9.629839 13.929535 10.619719 43 H 6.510714 8.774856 8.659402 13.612248 9.864807 44 H 3.388121 5.161070 5.010906 9.859672 6.123426 45 H 2.569080 3.955560 3.546947 8.106602 4.479213 46 H 2.769365 4.791863 4.198415 8.597297 5.102274 47 H 2.685192 4.464873 4.392065 9.447357 5.587816 48 H 3.436920 5.698834 5.407262 10.257756 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405925 1.384479 0.000000 26 C 8.032415 9.071570 9.026784 7.926130 6.719319 27 C 8.703327 9.610436 9.367401 8.153339 7.070790 28 C 10.083434 10.991888 10.726405 9.491420 8.431889 29 C 10.839678 11.847088 11.707870 10.528287 9.388232 30 C 10.316897 11.423183 11.445991 10.361342 9.133645 31 C 8.963300 10.092329 10.174557 9.141124 7.882812 32 H 7.927751 8.366137 8.089384 7.331541 6.835918 33 H 9.088189 10.046061 10.106017 9.215100 8.166719 34 H 5.106414 5.996912 5.840262 4.727605 3.540171 35 H 6.797111 8.065540 8.393978 7.543049 6.170793 36 H 2.929192 4.246255 5.260320 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057822 8.683172 7.416208 6.434555 42 H 11.916414 12.913096 12.745517 11.545517 10.426900 43 H 11.040933 12.199303 12.305708 11.267758 10.007576 44 H 7.077486 8.229746 8.540676 7.772430 6.543833 45 H 5.410122 6.503495 6.798491 6.086570 4.905010 46 H 6.455397 7.444991 7.325256 6.172133 4.940548 47 H 6.782286 7.941013 8.096701 7.135042 5.821100 48 H 7.837359 8.942381 8.944912 7.837925 6.554811 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628166 5.615793 6.433712 7.193963 7.204581 33 H 3.163610 3.684538 4.089186 4.080338 3.605684 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762426 4.037160 4.988913 5.045919 4.093909 36 H 7.308981 8.319233 9.601308 10.029610 9.215248 37 H 8.331964 9.143323 10.509160 11.151462 10.504535 38 H 10.046893 10.631494 12.014684 12.839842 12.369456 39 H 8.150196 8.193489 9.479097 10.608563 10.582977 40 H 5.905611 6.140466 7.479545 8.485608 8.323463 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739247 3.987094 4.919340 4.974360 4.039234 45 H 3.460955 4.488622 5.708049 6.128962 5.423106 46 H 3.319664 3.649166 4.728193 5.434036 5.217854 47 H 4.008036 4.724407 5.634199 5.957533 5.405629 48 H 2.672067 3.194741 3.927617 4.237061 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469320 0.000000 33 H 3.109190 4.161249 0.000000 34 H 4.434733 5.019592 4.977620 0.000000 35 H 2.827611 7.126666 4.781716 3.484904 0.000000 36 H 7.860462 8.791832 8.575332 5.232225 5.211302 37 H 9.129074 8.388865 9.262186 5.634244 6.806505 38 H 11.023199 9.118764 10.880970 7.019137 8.931719 39 H 9.438513 7.378223 9.491200 5.013376 8.081846 40 H 7.131157 6.475546 7.588398 2.757645 5.632768 41 H 3.363394 5.280683 4.246725 3.182434 4.521077 42 H 3.383813 7.972696 4.844696 6.933304 6.052133 43 H 2.132467 7.990538 4.104383 6.554244 4.562389 44 H 2.799289 5.158584 2.679461 3.644373 2.562166 45 H 4.098637 4.601357 3.784782 2.558895 3.028518 46 H 4.242486 7.413632 6.257016 2.654880 3.060090 47 H 4.429262 8.595245 6.840423 3.883498 2.514430 48 H 3.070040 7.888264 5.749670 3.755752 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950895 2.470333 0.000000 41 H 8.222073 8.816231 10.101235 7.353719 5.458269 42 H 11.090889 12.233726 13.911033 11.584809 9.504032 43 H 9.722460 11.144731 13.113691 11.542250 9.239803 44 H 6.056732 7.088047 9.033713 8.287226 6.107842 45 H 4.864032 5.513214 7.319431 6.656460 4.598511 46 H 5.799461 6.885685 8.469024 6.399344 4.061697 47 H 5.351879 6.962871 8.869217 7.554688 5.163820 48 H 6.692012 8.110931 9.929663 8.105578 5.719764 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973439 4.512989 0.000000 45 H 4.571459 7.186708 6.069037 1.770218 0.000000 46 H 3.490850 6.387833 6.051269 4.763349 4.411022 47 H 4.893587 6.870733 5.983910 4.909980 4.828811 48 H 3.557777 5.132195 4.545773 4.418211 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299620 0.0724504 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591073171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000027 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000139 0.000000682 0.000000193 2 9 0.000000428 0.000001067 0.000000585 3 9 -0.000000191 0.000000384 -0.000000126 4 8 0.000000001 -0.000000124 -0.000000071 5 7 0.000000563 0.000000242 0.000000353 6 7 0.000000712 -0.000000423 0.000000562 7 7 0.000000957 -0.000000308 0.000000713 8 7 -0.000000237 0.000000224 -0.000000136 9 7 -0.000000459 -0.000002013 -0.000001062 10 6 0.000000978 -0.000000938 0.000000117 11 6 0.000000842 -0.000000389 0.000000253 12 6 0.000000353 -0.000000074 0.000000300 13 6 -0.000000214 0.000000514 -0.000000053 14 6 -0.000000175 0.000000599 0.000000130 15 6 -0.000000530 0.000000805 -0.000000080 16 6 0.000000131 0.000000354 0.000000098 17 6 -0.000000125 0.000000074 -0.000000112 18 6 -0.000000132 -0.000000049 -0.000000064 19 6 -0.000000507 -0.000001686 -0.000000982 20 6 -0.000000205 -0.000000542 -0.000000361 21 6 -0.000000077 -0.000000699 -0.000000351 22 6 -0.000000036 -0.000001154 -0.000000583 23 6 -0.000000421 -0.000001254 -0.000000729 24 6 -0.000000464 -0.000001128 -0.000000593 25 6 -0.000000499 -0.000000732 -0.000000507 26 6 0.000000044 0.000000504 0.000000254 27 6 -0.000000127 0.000000403 0.000000065 28 6 -0.000000358 0.000000664 0.000000325 29 6 0.000000099 0.000000915 0.000000291 30 6 0.000000188 0.000001113 0.000000508 31 6 0.000000118 0.000000917 0.000000621 32 1 0.000000896 -0.000001040 0.000000236 33 1 0.000000889 0.000000224 0.000000704 34 1 -0.000000091 -0.000000176 -0.000000075 35 1 -0.000000029 0.000000891 0.000000364 36 1 -0.000000062 0.000000160 0.000000011 37 1 -0.000000005 -0.000000524 -0.000000172 38 1 -0.000000097 -0.000001220 -0.000000538 39 1 -0.000000632 -0.000001267 -0.000000893 40 1 -0.000000495 -0.000000568 -0.000000596 41 1 -0.000000256 0.000000102 -0.000000173 42 1 -0.000000038 0.000001101 0.000000402 43 1 0.000000284 0.000001394 0.000000684 44 1 0.000000610 0.000000496 0.000000535 45 1 0.000000519 -0.000000001 0.000000348 46 1 -0.000000721 0.000000526 -0.000000286 47 1 -0.000000714 0.000000978 -0.000000103 48 1 -0.000000577 0.000000977 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000599 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 0.000000063 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= -1.82D-12 DEPred=-2.86D-11 R= 6.37D-02 Trust test= 6.37D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.79201392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425839D-03 Quartic linear search produced a step of -0.47749. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 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-0.00000 -0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -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 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.128409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926446 6.673218 2 9 0 -1.990506 10.818679 2.821759 3 9 0 2.366500 9.377844 -0.055835 4 8 0 1.084622 8.418788 4.468694 5 7 0 1.126017 11.196779 5.089678 6 7 0 2.141855 10.917922 5.937909 7 7 0 2.704259 12.620413 4.567913 8 7 0 -0.492099 7.381574 6.489921 9 7 0 3.768862 4.254745 11.990743 10 6 0 3.060103 11.794867 5.586281 11 6 0 1.482597 12.211075 4.283783 12 6 0 -0.101950 10.427921 5.115418 13 6 0 -0.055165 9.191390 4.179112 14 6 0 -1.350964 8.338839 4.373506 15 6 0 -1.368152 7.117332 3.443825 16 6 0 -1.477973 7.879391 5.803050 17 6 0 -2.193710 7.228995 8.033991 18 6 0 -0.874369 7.013046 7.765470 19 6 0 2.985219 4.722716 11.279108 20 6 0 0.121155 6.430268 8.682393 21 6 0 -0.114474 6.371688 10.060251 22 6 0 0.818121 5.810349 10.914305 23 6 0 2.013878 5.302220 10.397593 24 6 0 2.264540 5.362468 9.024181 25 6 0 1.322718 5.922982 8.178263 26 6 0 0.069156 9.649632 2.729423 27 6 0 1.178338 9.295792 1.965430 28 6 0 1.282413 9.735489 0.657636 29 6 0 0.319161 10.525745 0.057532 30 6 0 -0.792649 10.886024 0.808267 31 6 0 -0.894022 10.445752 2.114494 32 1 0 4.017906 11.846077 6.084923 33 1 0 0.829171 12.615847 3.524568 34 1 0 0.914574 7.975119 5.322580 35 1 0 -2.207732 8.973997 4.140205 36 1 0 -2.743962 7.003290 8.934622 37 1 0 -1.027622 6.782460 10.475263 38 1 0 0.628735 5.771021 11.980546 39 1 0 3.191947 4.968423 8.625190 40 1 0 1.511645 5.964400 7.112854 41 1 0 1.953739 8.678756 2.398043 42 1 0 0.439327 10.848504 -0.969361 43 1 0 -1.581459 11.502765 0.394734 44 1 0 -0.929553 11.081276 4.840450 45 1 0 -0.240724 10.104600 6.146319 46 1 0 -0.485597 6.499237 3.616787 47 1 0 -2.258754 6.512943 3.627400 48 1 0 -1.376602 7.427120 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481301 3.872871 5.596751 2.846853 0.000000 6 N 5.975058 5.176548 6.192517 3.085775 1.352474 7 N 7.665009 5.323168 5.657506 4.504078 2.188566 8 N 2.551392 5.245410 7.416441 2.765361 4.374330 9 N 9.342164 12.661982 13.165591 9.006976 10.139091 10 C 7.252818 5.839878 6.177099 4.068100 2.084469 11 C 6.630484 4.017303 5.257448 3.817593 1.343656 12 C 4.117658 2.996699 5.825612 2.421326 1.449036 13 C 4.045111 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849176 15 C 3.697955 3.804505 5.595102 2.959771 5.056837 16 C 1.734686 4.217843 7.166022 2.939107 4.277233 17 C 1.718449 6.332020 9.531964 4.987425 5.952552 18 C 2.540095 6.337892 8.790239 4.084420 5.353973 19 C 8.187594 11.551855 12.269228 7.978405 9.147632 20 C 3.984893 7.619993 9.491386 4.757914 6.052849 21 C 4.699827 8.700057 10.841005 6.074039 7.037536 22 C 6.072424 9.922755 11.639093 6.958512 7.939441 23 C 6.758344 10.191156 11.225382 6.762274 7.981735 24 C 6.291582 9.292238 9.928763 5.611217 7.128516 25 C 4.977369 7.977308 8.990324 4.477347 6.114817 26 C 5.273266 2.370106 3.620679 2.360342 3.013540 27 C 6.427484 3.618570 2.346055 2.654101 3.657515 28 C 7.590124 4.070470 1.346178 4.036953 4.669350 29 C 7.835442 3.614045 2.349921 4.948086 5.140409 30 C 6.923294 2.343832 3.605760 4.796888 4.701950 31 C 5.609932 1.357046 4.059773 3.683188 3.673734 32 H 8.040563 6.914102 6.821160 4.791938 3.126520 33 H 6.811618 3.416772 5.066293 4.309517 2.133411 34 H 4.120414 4.772779 5.744830 0.977179 3.236981 35 H 2.847218 2.277792 6.220405 3.354960 4.117784 36 H 2.453749 7.245135 10.610544 6.050306 6.880820 37 H 4.423547 8.705994 11.364863 6.574041 7.288957 38 H 6.769142 10.780661 12.684773 7.977871 8.784658 39 H 7.115257 9.734635 9.771619 5.798473 7.453880 40 H 4.919224 7.364956 7.985767 3.632898 5.623143 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867060 4.503062 2.590631 5.991024 6.107765 43 H 7.359308 2.554553 4.506071 5.763337 5.428310 44 H 4.184213 2.295581 6.143228 3.359158 2.073842 45 H 3.537515 3.824179 6.767016 2.722670 2.043851 46 H 4.194065 4.642671 5.468911 2.622214 5.180116 47 H 3.433969 4.388664 6.570148 3.939312 5.960977 48 H 4.592925 3.472682 4.882122 3.366120 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443893 6.430882 0.000000 9 N 9.147779 11.234597 7.628361 0.000000 10 C 1.317518 1.358390 5.736885 9.918312 0.000000 11 C 2.200682 1.319373 5.664852 11.310500 2.087643 12 C 2.439519 3.602997 3.364774 10.018052 3.476899 13 C 3.301693 4.418573 2.967521 10.000761 4.296872 14 C 4.615063 5.900382 2.476533 10.045632 5.733451 15 C 5.743265 6.937724 3.180565 10.374638 6.788144 16 C 4.728003 6.441577 1.300600 8.885655 5.997672 17 C 6.066207 8.066671 2.302805 7.749472 7.378416 18 C 5.261715 7.380617 1.381654 6.857168 6.564659 19 C 8.223153 10.367868 6.488265 1.157375 9.079053 20 C 5.635110 7.868880 2.467387 5.383664 6.855819 21 C 6.538575 8.783939 3.729574 4.825820 7.713962 22 C 7.252868 9.497957 4.874485 3.505066 8.320384 23 C 7.172257 9.381777 5.086604 2.591389 8.148483 24 C 6.356351 8.528155 4.254212 3.505784 7.336746 25 C 5.535305 7.732972 2.876031 4.827176 6.649505 26 C 4.024801 4.375997 4.427239 11.338636 4.659338 27 C 4.397756 4.489372 5.188990 11.516504 4.785079 28 C 5.478875 5.063072 6.534934 12.832003 5.629632 29 C 6.168862 5.515421 7.205525 13.915006 6.300040 30 C 5.909785 5.419540 6.682268 13.777845 6.204766 31 C 4.904896 4.867859 5.356780 12.554336 5.432175 32 H 2.098250 2.150949 6.358927 9.621281 1.081043 33 H 3.229598 2.145821 6.159276 12.256669 3.146701 34 H 3.247297 5.035002 1.921903 8.151843 4.388998 35 H 5.092101 6.132450 3.316681 10.937182 6.148051 36 H 6.940883 8.961213 3.345228 7.701380 8.237583 37 H 6.909067 9.105241 4.065547 5.629589 8.107765 38 H 8.080445 10.303839 5.830705 3.487061 9.115092 39 H 6.612163 8.674807 4.894371 3.488426 7.473465 40 H 5.129818 7.225064 2.532078 5.640190 6.222740 41 H 4.192839 4.561608 4.940473 10.718509 4.593370 42 H 7.114337 6.239470 8.278167 14.917364 7.123237 43 H 6.703126 6.085387 7.437891 14.684248 6.970048 44 H 3.265677 3.955731 4.074299 10.945469 4.121022 45 H 2.526185 4.182536 2.756106 9.189933 3.750480 46 H 5.640557 6.967683 3.005572 9.657189 6.670426 47 H 6.641359 7.925733 3.474135 10.553535 7.747656 48 H 6.090939 6.952287 4.187136 11.338851 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390305 1.551730 0.000000 14 C 4.799097 2.544550 1.563242 0.000000 15 C 5.897332 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976791 2.526440 1.506924 2.481681 17 C 7.238813 4.809018 4.825397 3.916774 4.665151 18 C 6.685577 4.390988 4.275305 3.672912 4.351012 19 C 10.357025 8.948243 8.923168 8.919987 9.277806 20 C 7.390469 5.362305 5.285303 4.937235 5.489325 21 C 8.367596 6.395667 6.522425 6.143098 6.775307 22 C 9.239841 7.469645 7.586626 7.340317 7.892786 23 C 9.240845 7.658388 7.620767 7.538756 7.942774 24 C 8.365777 6.821841 6.596693 6.599957 6.885955 25 C 7.398152 5.630735 5.345490 5.240336 5.575138 26 C 3.312830 2.515549 1.525464 2.537308 2.998128 27 C 3.737139 3.583752 2.536300 3.621044 3.662780 28 C 4.395172 4.718871 3.806042 4.763717 4.652214 29 C 4.696288 5.076329 4.348339 5.118546 5.092277 30 C 4.360243 4.386169 3.844252 4.417104 4.634697 31 C 3.670218 3.103747 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222011 6.637352 7.638459 33 H 1.080377 2.860911 3.596858 4.875088 5.921859 34 H 4.398303 2.663170 1.930602 2.483082 3.078369 35 H 4.910990 2.738477 2.163866 1.091745 2.153379 36 H 8.161810 5.770152 5.884920 4.952566 5.661688 37 H 8.608455 6.547839 6.811030 6.305419 7.047640 38 H 10.071919 8.327701 8.545702 8.269217 8.869933 39 H 8.615433 7.278349 6.938644 7.076337 7.229028 40 H 6.857509 5.149413 4.634134 4.619147 4.804608 41 H 4.031781 3.830086 2.733258 3.865108 3.816631 42 H 5.526348 6.123267 5.431144 6.168451 6.055150 43 H 5.001484 5.062518 4.689727 5.088633 5.345510 44 H 2.721175 1.089682 2.184855 2.813642 4.225610 45 H 3.297896 1.089290 2.176761 2.737410 4.183102 46 H 6.078138 4.222278 2.783732 2.169244 1.091266 47 H 6.848157 4.710950 3.512017 2.171325 1.091859 48 H 5.883809 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289560 6.767930 27 C 4.877449 7.243604 6.562393 10.531973 7.378785 28 C 6.127000 8.530918 7.911050 11.867734 8.756126 29 C 6.576007 8.989270 8.554290 12.911498 9.549889 30 C 5.870041 8.218755 7.962996 12.723882 9.093441 31 C 4.531297 6.861280 6.611912 11.480061 7.764793 32 H 6.783711 7.981259 7.079321 8.876276 7.159785 33 H 5.740071 7.647933 7.230399 11.273108 8.084914 34 H 2.442191 4.191644 3.177045 7.095486 3.782119 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148010 41 H 4.899970 7.146121 6.291427 9.776887 6.921497 42 H 7.639190 10.054555 9.629839 13.929531 10.619717 43 H 6.510717 8.774862 8.659405 13.612244 9.864807 44 H 3.388130 5.161091 5.010915 9.859667 6.123429 45 H 2.569080 3.955573 3.546951 8.106596 4.479213 46 H 2.769365 4.791856 4.198418 8.597311 5.102281 47 H 2.685192 4.464863 4.392066 9.447370 5.587822 48 H 3.436920 5.698829 5.407264 10.257766 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071568 9.026781 7.926126 6.719316 27 C 8.703326 9.610435 9.367397 8.153333 7.070785 28 C 10.083433 10.991887 10.726401 9.491415 8.431884 29 C 10.839678 11.847087 11.707867 10.528282 9.388229 30 C 10.316897 11.423182 11.445988 10.361338 9.133642 31 C 8.963300 10.092328 10.174554 9.141120 7.882810 32 H 7.927719 8.366097 8.089334 7.331488 6.835874 33 H 9.088187 10.046052 10.105996 9.215071 8.166695 34 H 5.106413 5.996910 5.840259 4.727601 3.540166 35 H 6.797109 8.065538 8.393977 7.543049 6.170793 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264956 9.057821 8.683168 7.416203 6.434549 42 H 11.916413 12.913095 12.745514 11.545513 10.426897 43 H 11.040933 12.199302 12.305705 11.267755 10.007574 44 H 7.077492 8.229748 8.540674 7.772425 6.543830 45 H 5.410123 6.503494 6.798486 6.086563 4.905005 46 H 6.455403 7.445000 7.325268 6.172147 4.940561 47 H 6.782290 7.941019 8.096712 7.135056 5.821112 48 H 7.837362 8.942386 8.944921 7.837936 6.554821 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628178 5.615811 6.433735 7.193987 7.204599 33 H 3.163591 3.684507 4.089155 4.080315 3.605673 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308985 8.319234 9.601308 10.029613 9.215254 37 H 8.331965 9.143324 10.509161 11.151463 10.504536 38 H 10.046892 10.631493 12.014683 12.839841 12.369455 39 H 8.150191 8.193482 9.479090 10.608557 10.582972 40 H 5.905606 6.140460 7.479539 8.485603 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987091 4.919336 4.974355 4.039229 45 H 3.460954 4.488624 5.708050 6.128961 5.423104 46 H 3.319661 3.649161 4.728188 5.434031 5.217851 47 H 4.008035 4.724404 5.634197 5.957532 5.405628 48 H 2.672065 3.194739 3.927614 4.237059 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469333 0.000000 33 H 3.109183 4.161250 0.000000 34 H 4.434734 5.019577 4.977599 0.000000 35 H 2.827614 7.126665 4.781722 3.484905 0.000000 36 H 7.860469 8.791828 8.575358 5.232226 5.211302 37 H 9.129076 8.388841 9.262195 5.634244 6.806502 38 H 11.023198 9.118726 10.880965 7.019136 8.931716 39 H 9.438508 7.378163 9.491161 5.013370 8.081846 40 H 7.131154 6.475501 7.588367 2.757638 5.632768 41 H 3.363394 5.280700 4.246692 3.182434 4.521077 42 H 3.383813 7.972722 4.844674 6.933305 6.052136 43 H 2.132467 7.990557 4.104381 6.554245 4.562394 44 H 2.799284 5.158584 2.679471 3.644373 2.562169 45 H 4.098634 4.601353 3.784788 2.558896 3.028511 46 H 4.242484 7.413631 6.256999 2.654889 3.060090 47 H 4.429262 8.595243 6.840416 3.883504 2.514430 48 H 3.070038 7.888269 5.749656 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470333 0.000000 41 H 8.222071 8.816232 10.101234 7.353712 5.458261 42 H 11.090892 12.233727 13.911032 11.584803 9.504027 43 H 9.722468 11.144733 13.113691 11.542245 9.239800 44 H 6.056756 7.088057 9.033717 8.287217 6.107837 45 H 4.864048 5.513218 7.319431 6.656451 4.598504 46 H 5.799453 6.885688 8.469032 6.399360 4.061713 47 H 5.351866 6.962870 8.869221 7.554706 5.163835 48 H 6.692004 8.110931 9.929668 8.105591 5.719775 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973434 4.512984 0.000000 45 H 4.571463 7.186707 6.069033 1.770219 0.000000 46 H 3.490845 6.387829 6.051266 4.763352 4.411024 47 H 4.893584 6.870731 5.983910 4.909982 4.828809 48 H 3.557775 5.132192 4.545770 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594743377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000012 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2625 2510. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000660 0.000000215 2 9 0.000000328 0.000001061 0.000000640 3 9 -0.000000324 0.000000451 -0.000000020 4 8 -0.000000108 -0.000000052 -0.000000072 5 7 0.000000615 -0.000000028 0.000000269 6 7 0.000000862 -0.000000751 0.000000373 7 7 0.000000707 -0.000000495 0.000000492 8 7 -0.000000165 -0.000000002 -0.000000206 9 7 -0.000000433 -0.000002080 -0.000001027 10 6 0.000000847 -0.000000659 0.000000282 11 6 0.000000994 0.000000089 0.000000475 12 6 0.000000353 0.000000099 0.000000344 13 6 0.000000076 0.000000258 0.000000222 14 6 -0.000000135 0.000000635 0.000000155 15 6 -0.000000576 0.000000768 -0.000000101 16 6 -0.000000237 0.000000440 -0.000000011 17 6 -0.000000074 0.000000240 0.000000005 18 6 -0.000000266 -0.000000133 0.000000023 19 6 -0.000000597 -0.000001591 -0.000001069 20 6 -0.000000218 -0.000000497 -0.000000389 21 6 -0.000000104 -0.000000690 -0.000000270 22 6 -0.000000120 -0.000001100 -0.000000549 23 6 -0.000000305 -0.000001336 -0.000000680 24 6 -0.000000498 -0.000001139 -0.000000656 25 6 -0.000000368 -0.000000759 -0.000000542 26 6 0.000000012 0.000000559 0.000000245 27 6 -0.000000078 0.000000375 0.000000047 28 6 -0.000000120 0.000000609 0.000000052 29 6 -0.000000014 0.000000948 0.000000372 30 6 0.000000177 0.000001092 0.000000527 31 6 0.000000158 0.000000947 0.000000370 32 1 0.000000922 -0.000001079 0.000000246 33 1 0.000000907 0.000000188 0.000000755 34 1 -0.000000149 -0.000000085 -0.000000191 35 1 -0.000000008 0.000000898 0.000000327 36 1 -0.000000049 0.000000204 0.000000026 37 1 0.000000028 -0.000000507 -0.000000176 38 1 -0.000000096 -0.000001203 -0.000000527 39 1 -0.000000638 -0.000001301 -0.000000904 40 1 -0.000000504 -0.000000602 -0.000000572 41 1 -0.000000249 0.000000125 -0.000000113 42 1 -0.000000010 0.000001093 0.000000405 43 1 0.000000290 0.000001367 0.000000709 44 1 0.000000608 0.000000447 0.000000564 45 1 0.000000471 0.000000023 0.000000348 46 1 -0.000000692 0.000000543 -0.000000273 47 1 -0.000000685 0.000000999 -0.000000105 48 1 -0.000000573 0.000000975 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000056 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= 1.96D-11 DEPred=-2.13D-11 R=-9.19D-01 Trust test=-9.19D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.72571682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 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0.01483 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000024 0.000004 NO Predicted change in Energy=-1.470877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977870 7.926483 6.673230 2 9 0 -1.990503 10.818669 2.821756 3 9 0 2.366510 9.377844 -0.055832 4 8 0 1.084630 8.418789 4.468698 5 7 0 1.126009 11.196793 5.089669 6 7 0 2.141865 10.917937 5.937879 7 7 0 2.704220 12.620462 4.567906 8 7 0 -0.492097 7.381567 6.489922 9 7 0 3.768843 4.254697 11.990736 10 6 0 3.060093 11.794903 5.586253 11 6 0 1.482560 12.211110 4.283787 12 6 0 -0.101948 10.427920 5.115418 13 6 0 -0.055158 9.191389 4.179114 14 6 0 -1.350955 8.338835 4.373507 15 6 0 -1.368136 7.117323 3.443832 16 6 0 -1.477967 7.879395 5.803054 17 6 0 -2.193701 7.229030 8.034004 18 6 0 -0.874365 7.013055 7.765476 19 6 0 2.985204 4.722678 11.279103 20 6 0 0.121155 6.430265 8.682397 21 6 0 -0.114469 6.371693 10.060256 22 6 0 0.818122 5.810342 10.914308 23 6 0 2.013869 5.302195 10.397591 24 6 0 2.264525 5.362434 9.024178 25 6 0 1.322708 5.922960 8.178263 26 6 0 0.069163 9.649629 2.729423 27 6 0 1.178347 9.295792 1.965432 28 6 0 1.282422 9.735487 0.657637 29 6 0 0.319166 10.525736 0.057531 30 6 0 -0.792646 10.886013 0.808264 31 6 0 -0.894018 10.445744 2.114492 32 1 0 4.017904 11.846120 6.084880 33 1 0 0.829115 12.615886 3.524591 34 1 0 0.914580 7.975117 5.322581 35 1 0 -2.207724 8.973989 4.140199 36 1 0 -2.743951 7.003341 8.934640 37 1 0 -1.027609 6.782480 10.475271 38 1 0 0.628739 5.771020 11.980549 39 1 0 3.191924 4.968375 8.625184 40 1 0 1.511631 5.964373 7.112853 41 1 0 1.953751 8.678760 2.398048 42 1 0 0.439332 10.848493 -0.969363 43 1 0 -1.581457 11.502750 0.394730 44 1 0 -0.929559 11.081266 4.840454 45 1 0 -0.240714 10.104599 6.146321 46 1 0 -0.485579 6.499232 3.616802 47 1 0 -2.258737 6.512933 3.627407 48 1 0 -1.376581 7.427105 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916654 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648251 4.234180 4.799414 0.000000 5 N 5.481278 3.872861 5.596749 2.846862 0.000000 6 N 5.975050 5.176538 6.192489 3.085770 1.352474 7 N 7.664983 5.323149 5.657523 4.504106 2.188566 8 N 2.551392 5.245410 7.416444 2.765365 4.374349 9 N 9.342163 12.661990 13.165597 9.006981 10.139132 10 C 7.252806 5.839862 6.177083 4.068111 2.084469 11 C 6.630452 4.017287 5.257476 3.817622 1.343657 12 C 4.117632 2.996700 5.825613 2.421327 1.449036 13 C 4.045102 2.869847 4.882009 1.407084 2.499183 14 C 2.847036 2.994416 5.875214 2.438756 3.849177 15 C 3.697972 3.804508 5.595104 2.959768 5.056838 16 C 1.734685 4.217838 7.166023 2.939108 4.277234 17 C 1.718449 6.332008 9.531966 4.987423 5.952539 18 C 2.540095 6.337888 8.790242 4.084421 5.353980 19 C 8.187594 11.551861 12.269234 7.978411 9.147670 20 C 3.984893 7.619993 9.491390 4.757916 6.052868 21 C 4.699827 8.700056 10.841007 6.074039 7.037549 22 C 6.072425 9.922756 11.639095 6.958513 7.939462 23 C 6.758344 10.191161 11.225388 6.762279 7.981768 24 C 6.291582 9.292244 9.928771 5.611225 7.128556 25 C 4.977369 7.977311 8.990331 4.477356 6.114852 26 C 5.273259 2.370106 3.620679 2.360343 3.013536 27 C 6.427481 3.618570 2.346055 2.654102 3.657513 28 C 7.590121 4.070470 1.346178 4.036954 4.669346 29 C 7.835435 3.614045 2.349921 4.948087 5.140402 30 C 6.923284 2.343832 3.605760 4.796889 4.701942 31 C 5.609921 1.357046 4.059773 3.683189 3.673726 32 H 8.040557 6.914086 6.821131 4.791945 3.126520 33 H 6.811576 3.416754 5.066352 4.309553 2.133411 34 H 4.120411 4.772779 5.744830 0.977179 3.236996 35 H 2.847217 2.277789 6.220401 3.354960 4.117782 36 H 2.453749 7.245120 10.610545 6.050303 6.880802 37 H 4.423548 8.705991 11.364862 6.574038 7.288960 38 H 6.769142 10.780662 12.684774 7.977871 8.784675 39 H 7.115257 9.734642 9.771630 5.798484 7.453929 40 H 4.919224 7.364960 7.985777 3.632911 5.623184 41 H 6.569931 4.507313 2.584688 2.260652 3.777628 42 H 8.867053 4.503062 2.590630 5.991025 6.107758 43 H 7.359295 2.554553 4.506071 5.763337 5.428300 44 H 4.184173 2.295582 6.143235 3.359159 2.073841 45 H 3.537491 3.824184 6.767015 2.722666 2.043852 46 H 4.194081 4.642675 5.468917 2.622210 5.180119 47 H 3.433995 4.388666 6.570150 3.939310 5.960978 48 H 4.592940 3.472689 4.882122 3.366114 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443920 6.430910 0.000000 9 N 9.147835 11.234672 7.628360 0.000000 10 C 1.317518 1.358390 5.736916 9.918389 0.000000 11 C 2.200682 1.319373 5.664873 11.310555 2.087643 12 C 2.439520 3.602997 3.364780 10.018069 3.476900 13 C 3.301687 4.418582 2.967525 10.000767 4.296873 14 C 4.615065 5.900387 2.476532 10.045630 5.733455 15 C 5.743261 6.937735 3.180555 10.374620 6.788147 16 C 4.728012 6.441583 1.300600 8.885655 5.997682 17 C 6.066210 8.066660 2.302805 7.749472 7.378417 18 C 5.261735 7.380632 1.381654 6.857168 6.564682 19 C 8.223206 10.367937 6.488264 1.157375 9.079126 20 C 5.635143 7.868913 2.467387 5.383664 6.855859 21 C 6.538605 8.783964 3.729575 4.825820 7.713997 22 C 7.252907 9.497995 4.874485 3.505066 8.320431 23 C 7.172306 9.381836 5.086604 2.591389 8.148548 24 C 6.356405 8.528227 4.254211 3.505784 7.336819 25 C 5.535352 7.733032 2.876030 4.827176 6.649567 26 C 4.024784 4.376001 4.427242 11.338643 4.659328 27 C 4.397733 4.489386 5.188993 11.516511 4.785067 28 C 5.478849 5.063082 6.534937 12.832009 5.629615 29 C 6.168838 5.515419 7.205526 13.915013 6.300019 30 C 5.909766 5.419529 6.682269 13.777852 6.204745 31 C 4.904880 4.867849 5.356781 12.554343 5.432159 32 H 2.098250 2.150949 6.358962 9.621375 1.081043 33 H 3.229599 2.145820 6.159292 12.256716 3.146701 34 H 3.247308 5.035035 1.921907 8.151848 4.389022 35 H 5.092104 6.132446 3.316683 10.937185 6.148051 36 H 6.940882 8.961193 3.345228 7.701380 8.237579 37 H 6.909088 9.105248 4.065549 5.629589 8.107786 38 H 8.080480 10.303871 5.830705 3.487061 9.115134 39 H 6.612225 8.674894 4.894369 3.488425 7.473551 40 H 5.129869 7.225133 2.532076 5.640190 6.222807 41 H 4.192816 4.561633 4.940477 10.718515 4.593364 42 H 7.114312 6.239466 8.278168 14.917371 7.123214 43 H 6.703108 6.085369 7.437891 14.684255 6.970026 44 H 3.265681 3.955724 4.074297 10.945482 4.121022 45 H 2.526193 4.182534 2.756113 9.189946 3.750484 46 H 5.640551 6.967702 3.005558 9.657164 6.670432 47 H 6.641359 7.925742 3.474123 10.553512 7.747660 48 H 6.090930 6.952295 4.187128 11.338832 6.994975 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390317 1.551730 0.000000 14 C 4.799101 2.544549 1.563242 0.000000 15 C 5.897343 3.918863 2.562479 1.535149 0.000000 16 C 5.462293 2.976785 2.526438 1.506924 2.481681 17 C 7.238794 4.808999 4.825391 3.916775 4.665159 18 C 6.685583 4.390984 4.275305 3.672912 4.351009 19 C 10.357075 8.948258 8.923174 8.919985 9.277789 20 C 7.390491 5.362309 5.285305 4.937234 5.489316 21 C 8.367609 6.395667 6.522425 6.143098 6.775301 22 C 9.239865 7.469650 7.586628 7.340316 7.892776 23 C 9.240887 7.658401 7.620772 7.538754 7.942758 24 C 8.365831 6.821858 6.596701 6.599954 6.885936 25 C 7.398197 5.630749 5.345496 5.240333 5.575121 26 C 3.312842 2.515549 1.525465 2.537308 2.998130 27 C 3.737164 3.583752 2.536301 3.621045 3.662782 28 C 4.395194 4.718872 3.806043 4.763717 4.652217 29 C 4.696298 5.076330 4.348339 5.118545 5.092280 30 C 4.360242 4.386170 3.844252 4.417102 4.634699 31 C 3.670215 3.103748 2.557295 3.122660 3.615290 32 H 3.131313 4.463668 5.222009 6.637356 7.638461 33 H 1.080377 2.860909 3.596876 4.875093 5.921877 34 H 4.398332 2.663173 1.930603 2.483079 3.078360 35 H 4.910985 2.738478 2.163866 1.091745 2.153379 36 H 8.161782 5.770129 5.884912 4.952567 5.661699 37 H 8.608452 6.547833 6.811028 6.305420 7.047639 38 H 10.071937 8.327704 8.545702 8.269217 8.869925 39 H 8.615501 7.278371 6.938654 7.076334 7.229006 40 H 6.857564 5.149431 4.634143 4.619143 4.804587 41 H 4.031814 3.830086 2.733258 3.865110 3.816633 42 H 5.526358 6.123269 5.431144 6.168450 6.055152 43 H 5.001475 5.062520 4.689727 5.088630 5.345512 44 H 2.721166 1.089682 2.184854 2.813635 4.225606 45 H 3.297892 1.089290 2.176761 2.737412 4.183102 46 H 6.078157 4.222276 2.783732 2.169244 1.091266 47 H 6.848165 4.710949 3.512017 2.171325 1.091859 48 H 5.883821 4.244583 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542290 4.933599 3.763179 2.452214 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869695 6.254473 5.762256 10.289566 6.767932 27 C 4.877450 7.243603 6.562395 10.531979 7.378788 28 C 6.127000 8.530917 7.911051 11.867740 8.756129 29 C 6.576005 8.989266 8.554289 12.911504 9.549891 30 C 5.870038 8.218747 7.962995 12.723888 9.093442 31 C 4.531294 6.861272 6.611910 11.480067 7.764793 32 H 6.783725 7.981268 7.079351 8.876364 7.159834 33 H 5.740066 7.647904 7.230399 11.273150 8.084929 34 H 2.442191 4.191643 3.177046 7.095491 3.782122 35 H 2.120322 4.266943 4.331944 9.798169 5.703137 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742073 2.723902 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673273 3.401474 40 H 3.784254 4.022109 2.686751 4.590302 2.148010 41 H 4.899973 7.146123 6.291430 9.776893 6.921501 42 H 7.639188 10.054551 9.629838 13.929537 10.619719 43 H 6.510712 8.774853 8.659401 13.612250 9.864807 44 H 3.388116 5.161060 5.010902 9.859677 6.123425 45 H 2.569077 3.955554 3.546946 8.106608 4.479214 46 H 2.769365 4.791864 4.198412 8.597287 5.102268 47 H 2.685193 4.464877 4.392063 9.447348 5.587812 48 H 3.436920 5.698836 5.407261 10.257748 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071570 9.026786 7.926133 6.719322 27 C 8.703327 9.610437 9.367402 8.153341 7.070792 28 C 10.083434 10.991889 10.726407 9.491423 8.431891 29 C 10.839678 11.847088 11.707872 10.528289 9.388234 30 C 10.316897 11.423184 11.445993 10.361345 9.133647 31 C 8.963300 10.092330 10.174558 9.141126 7.882814 32 H 7.927765 8.366157 8.089412 7.331574 6.835945 33 H 9.088191 10.046067 10.106031 9.215119 8.166734 34 H 5.106414 5.996912 5.840263 4.727608 3.540174 35 H 6.797112 8.065541 8.393979 7.543049 6.170793 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057823 8.683174 7.416212 6.434558 42 H 11.916414 12.913097 12.745518 11.545520 10.426902 43 H 11.040932 12.199303 12.305710 11.267761 10.007578 44 H 7.077484 8.229747 8.540680 7.772436 6.543837 45 H 5.410122 6.503497 6.798495 6.086577 4.905016 46 H 6.455392 7.444985 7.325247 6.172123 4.940539 47 H 6.782284 7.941008 8.096693 7.135032 5.821091 48 H 7.837356 8.942377 8.944906 7.837918 6.554804 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628163 5.615791 6.433708 7.193957 7.204573 33 H 3.163620 3.684557 4.089206 4.080353 3.605690 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762425 4.037158 4.988911 5.045917 4.093907 36 H 7.308979 8.319232 9.601306 10.029608 9.215245 37 H 8.331963 9.143322 10.509159 11.151462 10.504534 38 H 10.046893 10.631494 12.014684 12.839842 12.369457 39 H 8.150200 8.193493 9.479101 10.608567 10.582981 40 H 5.905614 6.140470 7.479548 8.485610 8.323465 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739248 3.987096 4.919343 4.974363 4.039236 45 H 3.460955 4.488623 5.708050 6.128963 5.423107 46 H 3.319666 3.649167 4.728195 5.434038 5.217856 47 H 4.008037 4.724406 5.634198 5.957532 5.405629 48 H 2.672067 3.194739 3.927615 4.237060 3.851078 31 32 33 34 35 31 C 0.000000 32 H 6.469313 0.000000 33 H 3.109193 4.161249 0.000000 34 H 4.434733 5.019600 4.977631 0.000000 35 H 2.827610 7.126666 4.781713 3.484904 0.000000 36 H 7.860459 8.791833 8.575319 5.232224 5.211302 37 H 9.129073 8.388873 9.262182 5.634243 6.806506 38 H 11.023199 9.118782 10.880973 7.019137 8.931720 39 H 9.438517 7.378263 9.491224 5.013380 8.081846 40 H 7.131160 6.475576 7.588417 2.757650 5.632767 41 H 3.363394 5.280684 4.246747 3.182434 4.521076 42 H 3.383813 7.972690 4.844711 6.933304 6.052131 43 H 2.132467 7.990530 4.104383 6.554244 4.562388 44 H 2.799289 5.158584 2.679457 3.644374 2.562164 45 H 4.098637 4.601358 3.784780 2.558895 3.028520 46 H 4.242489 7.413635 6.257026 2.654876 3.060090 47 H 4.429263 8.595247 6.840427 3.883496 2.514429 48 H 3.070042 7.888263 5.749678 3.755749 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470333 0.000000 41 H 8.222073 8.816231 10.101235 7.353724 5.458274 42 H 11.090886 12.233725 13.911033 11.584812 9.504034 43 H 9.722456 11.144730 13.113692 11.542253 9.239805 44 H 6.056720 7.088043 9.033713 8.287234 6.107848 45 H 4.864024 5.513211 7.319432 6.656468 4.598519 46 H 5.799464 6.885683 8.469018 6.399332 4.061686 47 H 5.351884 6.962872 8.869213 7.554676 5.163809 48 H 6.692014 8.110930 9.929660 8.105568 5.719755 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973442 4.512990 0.000000 45 H 4.571460 7.186709 6.069037 1.770219 0.000000 46 H 3.490850 6.387835 6.051271 4.763348 4.411020 47 H 4.893586 6.870731 5.983910 4.909976 4.828811 48 H 3.557774 5.132194 4.545775 4.418211 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299620 0.0724503 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4588308597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000022 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000295 0.000000615 0.000000153 2 9 0.000000369 0.000001107 0.000000577 3 9 -0.000000250 0.000000403 -0.000000091 4 8 -0.000000088 -0.000000014 -0.000000148 5 7 0.000000741 -0.000000072 0.000000512 6 7 0.000000329 -0.000000268 0.000000239 7 7 0.000001418 -0.000000473 0.000000222 8 7 -0.000000235 0.000000293 0.000000045 9 7 -0.000000514 -0.000001943 -0.000001104 10 6 0.000000772 -0.000000770 0.000000479 11 6 0.000000623 -0.000000480 0.000000622 12 6 0.000000556 0.000000237 0.000000421 13 6 -0.000000138 0.000000467 0.000000026 14 6 -0.000000162 0.000000688 0.000000057 15 6 -0.000000564 0.000000756 -0.000000101 16 6 0.000000206 0.000000251 0.000000238 17 6 -0.000000053 -0.000000021 -0.000000058 18 6 -0.000000051 0.000000002 -0.000000327 19 6 -0.000000230 -0.000001862 -0.000000750 20 6 -0.000000255 -0.000000541 -0.000000361 21 6 -0.000000140 -0.000000696 -0.000000389 22 6 -0.000000296 -0.000001061 -0.000000469 23 6 -0.000000416 -0.000001237 -0.000000781 24 6 -0.000000417 -0.000001078 -0.000000851 25 6 -0.000000542 -0.000000691 -0.000000554 26 6 0.000000127 0.000000479 0.000000219 27 6 -0.000000260 0.000000411 0.000000145 28 6 -0.000000222 0.000000608 0.000000208 29 6 0.000000072 0.000000931 0.000000328 30 6 0.000000121 0.000001142 0.000000559 31 6 0.000000221 0.000000843 0.000000545 32 1 0.000000935 -0.000001036 0.000000236 33 1 0.000000883 0.000000227 0.000000575 34 1 -0.000000130 -0.000000153 -0.000000080 35 1 -0.000000009 0.000000874 0.000000364 36 1 -0.000000097 0.000000131 0.000000023 37 1 0.000000007 -0.000000562 -0.000000183 38 1 -0.000000096 -0.000001242 -0.000000494 39 1 -0.000000580 -0.000001254 -0.000000886 40 1 -0.000000487 -0.000000568 -0.000000538 41 1 -0.000000251 0.000000094 -0.000000157 42 1 -0.000000017 0.000001114 0.000000382 43 1 0.000000295 0.000001412 0.000000687 44 1 0.000000629 0.000000435 0.000000593 45 1 0.000000500 0.000000007 0.000000259 46 1 -0.000000717 0.000000534 -0.000000280 47 1 -0.000000712 0.000000980 -0.000000103 48 1 -0.000000584 0.000000984 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000753 RMS 0.000000153 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= -2.32D-11 DEPred=-1.47D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.88705320D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20608 0.79392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93234 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86312 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 -0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 -0.00000 0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 -0.00000 0.00000 1.98328 A40 2.14180 0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 0.00000 -0.00000 0.00000 -0.00000 2.20651 A48 2.11248 0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 -0.00000 0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A56 2.09427 -0.00000 -0.00000 0.00000 -0.00000 2.09427 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A59 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 0.00000 0.00000 -0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 0.00000 2.08379 A65 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A66 2.10594 0.00000 -0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 -0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 -0.00000 0.00000 2.09058 A71 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 -0.00000 -0.00000 -0.00000 2.06814 A73 2.07459 -0.00000 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0.00042 D115 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.311527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977880 7.926454 6.673220 2 9 0 -1.990505 10.818677 2.821758 3 9 0 2.366502 9.377844 -0.055834 4 8 0 1.084624 8.418788 4.468695 5 7 0 1.126015 11.196782 5.089677 6 7 0 2.141857 10.917925 5.937903 7 7 0 2.704250 12.620424 4.567914 8 7 0 -0.492099 7.381573 6.489921 9 7 0 3.768858 4.254735 11.990741 10 6 0 3.060100 11.794876 5.586277 11 6 0 1.482589 12.211083 4.283785 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055164 9.191389 4.179112 14 6 0 -1.350962 8.338838 4.373506 15 6 0 -1.368149 7.117330 3.443826 16 6 0 -1.477972 7.879392 5.803051 17 6 0 -2.193708 7.229003 8.033994 18 6 0 -0.874368 7.013048 7.765471 19 6 0 2.985216 4.722708 11.279107 20 6 0 0.121155 6.430267 8.682394 21 6 0 -0.114472 6.371691 10.060252 22 6 0 0.818122 5.810349 10.914306 23 6 0 2.013876 5.302215 10.397592 24 6 0 2.264536 5.362459 9.024180 25 6 0 1.322715 5.922976 8.178263 26 6 0 0.069158 9.649631 2.729423 27 6 0 1.178340 9.295792 1.965430 28 6 0 1.282415 9.735489 0.657636 29 6 0 0.319162 10.525743 0.057531 30 6 0 -0.792648 10.886022 0.808266 31 6 0 -0.894021 10.445750 2.114493 32 1 0 4.017905 11.846087 6.084916 33 1 0 0.829159 12.615856 3.524574 34 1 0 0.914576 7.975119 5.322580 35 1 0 -2.207730 8.973995 4.140203 36 1 0 -2.743960 7.003301 8.934626 37 1 0 -1.027617 6.782468 10.475265 38 1 0 0.628738 5.771024 11.980547 39 1 0 3.191940 4.968410 8.625188 40 1 0 1.511641 5.964391 7.112853 41 1 0 1.953742 8.678757 2.398044 42 1 0 0.439328 10.848501 -0.969361 43 1 0 -1.581458 11.502761 0.394733 44 1 0 -0.929554 11.081273 4.840451 45 1 0 -0.240722 10.104599 6.146319 46 1 0 -0.485593 6.499236 3.616790 47 1 0 -2.258750 6.512941 3.627401 48 1 0 -1.376598 7.427117 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916668 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481296 3.872869 5.596752 2.846855 0.000000 6 N 5.975056 5.176546 6.192512 3.085774 1.352474 7 N 7.665003 5.323164 5.657512 4.504085 2.188566 8 N 2.551392 5.245410 7.416442 2.765362 4.374334 9 N 9.342163 12.661984 13.165592 9.006977 10.139099 10 C 7.252815 5.839875 6.177098 4.068103 2.084469 11 C 6.630477 4.017300 5.257456 3.817600 1.343656 12 C 4.117652 2.996699 5.825613 2.421326 1.449036 13 C 4.045109 2.869847 4.882008 1.407084 2.499182 14 C 2.847035 2.994418 5.875213 2.438756 3.849177 15 C 3.697959 3.804506 5.595102 2.959771 5.056838 16 C 1.734686 4.217842 7.166022 2.939107 4.277233 17 C 1.718449 6.332018 9.531965 4.987425 5.952549 18 C 2.540095 6.337891 8.790239 4.084420 5.353974 19 C 8.187594 11.551856 12.269229 7.978406 9.147640 20 C 3.984893 7.619993 9.491387 4.757914 6.052853 21 C 4.699827 8.700056 10.841005 6.074039 7.037537 22 C 6.072425 9.922755 11.639092 6.958511 7.939444 23 C 6.758344 10.191157 11.225383 6.762275 7.981741 24 C 6.291582 9.292240 9.928764 5.611219 7.128525 25 C 4.977368 7.977309 8.990326 4.477350 6.114826 26 C 5.273264 2.370106 3.620679 2.360342 3.013540 27 C 6.427483 3.618570 2.346055 2.654101 3.657515 28 C 7.590124 4.070470 1.346178 4.036953 4.669350 29 C 7.835440 3.614045 2.349921 4.948086 5.140408 30 C 6.923292 2.343832 3.605760 4.796888 4.701949 31 C 5.609930 1.357046 4.059773 3.683189 3.673733 32 H 8.040561 6.914099 6.821156 4.791940 3.126520 33 H 6.811608 3.416769 5.066307 4.309525 2.133411 34 H 4.120413 4.772779 5.744830 0.977179 3.236984 35 H 2.847217 2.277792 6.220404 3.354960 4.117783 36 H 2.453749 7.245132 10.610544 6.050306 6.880816 37 H 4.423548 8.705992 11.364862 6.574039 7.288955 38 H 6.769142 10.780661 12.684772 7.977870 8.784659 39 H 7.115257 9.734637 9.771622 5.798476 7.453892 40 H 4.919224 7.364958 7.985770 3.632902 5.623154 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867058 4.503062 2.590630 5.991024 6.107764 43 H 7.359305 2.554553 4.506071 5.763337 5.428308 44 H 4.184204 2.295581 6.143230 3.359158 2.073842 45 H 3.537509 3.824180 6.767016 2.722669 2.043851 46 H 4.194069 4.642672 5.468912 2.622213 5.180117 47 H 3.433975 4.388665 6.570148 3.939312 5.960978 48 H 4.592928 3.472683 4.882122 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443898 6.430888 0.000000 9 N 9.147791 11.234612 7.628360 0.000000 10 C 1.317518 1.358390 5.736892 9.918327 0.000000 11 C 2.200682 1.319373 5.664856 11.310511 2.087643 12 C 2.439519 3.602997 3.364775 10.018056 3.476899 13 C 3.301692 4.418576 2.967522 10.000762 4.296873 14 C 4.615064 5.900383 2.476533 10.045632 5.733452 15 C 5.743264 6.937727 3.180563 10.374634 6.788145 16 C 4.728005 6.441578 1.300600 8.885655 5.997674 17 C 6.066207 8.066668 2.302805 7.749472 7.378415 18 C 5.261718 7.380620 1.381654 6.857168 6.564663 19 C 8.223163 10.367882 6.488264 1.157375 9.079068 20 C 5.635116 7.868886 2.467387 5.383664 6.855826 21 C 6.538579 8.783942 3.729574 4.825820 7.713967 22 C 7.252874 9.497962 4.874485 3.505066 8.320391 23 C 7.172266 9.381789 5.086603 2.591389 8.148496 24 C 6.356363 8.528172 4.254212 3.505784 7.336762 25 C 5.535316 7.732986 2.876031 4.827176 6.649519 26 C 4.024798 4.375999 4.427239 11.338638 4.659337 27 C 4.397752 4.489376 5.188990 11.516505 4.785078 28 C 5.478870 5.063076 6.534935 12.832004 5.629630 29 C 6.168857 5.515422 7.205525 13.915007 6.300037 30 C 5.909782 5.419539 6.682268 13.777847 6.204762 31 C 4.904893 4.867857 5.356780 12.554337 5.432172 32 H 2.098250 2.150949 6.358935 9.621300 1.081043 33 H 3.229598 2.145820 6.159280 12.256678 3.146701 34 H 3.247299 5.035009 1.921904 8.151844 4.389003 35 H 5.092102 6.132449 3.316681 10.937183 6.148051 36 H 6.940881 8.961208 3.345228 7.701380 8.237581 37 H 6.909068 9.105238 4.065547 5.629589 8.107766 38 H 8.080449 10.303842 5.830704 3.487061 9.115097 39 H 6.612179 8.674828 4.894370 3.488426 7.473486 40 H 5.129832 7.225082 2.532078 5.640190 6.222757 41 H 4.192835 4.561615 4.940474 10.718509 4.593370 42 H 7.114333 6.239471 8.278167 14.917365 7.123234 43 H 6.703122 6.085384 7.437891 14.684249 6.970044 44 H 3.265678 3.955729 4.074298 10.945472 4.121022 45 H 2.526187 4.182535 2.756107 9.189935 3.750481 46 H 5.640556 6.967688 3.005569 9.657184 6.670428 47 H 6.641359 7.925736 3.474133 10.553531 7.747657 48 H 6.090938 6.952290 4.187135 11.338847 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390308 1.551730 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897335 3.918863 2.562479 1.535149 0.000000 16 C 5.462292 2.976789 2.526439 1.506924 2.481681 17 C 7.238808 4.809014 4.825395 3.916775 4.665153 18 C 6.685578 4.390987 4.275305 3.672912 4.351012 19 C 10.357035 8.948246 8.923169 8.919986 9.277803 20 C 7.390473 5.362306 5.285303 4.937234 5.489324 21 C 8.367596 6.395666 6.522424 6.143098 6.775306 22 C 9.239844 7.469645 7.586626 7.340316 7.892784 23 C 9.240853 7.658391 7.620768 7.538755 7.942770 24 C 8.365790 6.821845 6.596696 6.599956 6.885951 25 C 7.398163 5.630739 5.345492 5.240335 5.575134 26 C 3.312833 2.515549 1.525465 2.537308 2.998128 27 C 3.737145 3.583752 2.536301 3.621044 3.662780 28 C 4.395178 4.718872 3.806042 4.763717 4.652215 29 C 4.696291 5.076330 4.348339 5.118545 5.092278 30 C 4.360244 4.386169 3.844252 4.417103 4.634697 31 C 3.670218 3.103747 2.557295 3.122661 3.615288 32 H 3.131313 4.463667 5.222011 6.637353 7.638461 33 H 1.080377 2.860911 3.596862 4.875089 5.921864 34 H 4.398309 2.663170 1.930602 2.483081 3.078368 35 H 4.910989 2.738477 2.163866 1.091745 2.153379 36 H 8.161803 5.770147 5.884918 4.952566 5.661690 37 H 8.608451 6.547835 6.811028 6.305419 7.047640 38 H 10.071920 8.327700 8.545701 8.269217 8.869932 39 H 8.615450 7.278355 6.938647 7.076337 7.229023 40 H 6.857523 5.149419 4.634137 4.619146 4.804603 41 H 4.031790 3.830086 2.733258 3.865108 3.816631 42 H 5.526352 6.123268 5.431144 6.168451 6.055150 43 H 5.001483 5.062519 4.689727 5.088632 5.345510 44 H 2.721173 1.089682 2.184854 2.813641 4.225609 45 H 3.297895 1.089290 2.176761 2.737410 4.183102 46 H 6.078142 4.222278 2.783732 2.169244 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762256 10.289561 6.767930 27 C 4.877449 7.243603 6.562393 10.531974 7.378785 28 C 6.127000 8.530918 7.911050 11.867735 8.756127 29 C 6.576006 8.989269 8.554289 12.911499 9.549889 30 C 5.870040 8.218753 7.962996 12.723883 9.093442 31 C 4.531297 6.861278 6.611912 11.480062 7.764793 32 H 6.783714 7.981260 7.079327 8.876294 7.159794 33 H 5.740070 7.647927 7.230399 11.273116 8.084917 34 H 2.442191 4.191644 3.177045 7.095487 3.782120 35 H 2.120322 4.266942 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184363 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148010 41 H 4.899971 7.146122 6.291428 9.776888 6.921498 42 H 7.639189 10.054554 9.629839 13.929532 10.619718 43 H 6.510716 8.774860 8.659404 13.612245 9.864807 44 H 3.388127 5.161084 5.010912 9.859669 6.123428 45 H 2.569079 3.955569 3.546949 8.106598 4.479213 46 H 2.769365 4.791858 4.198417 8.597306 5.102279 47 H 2.685192 4.464866 4.392066 9.447365 5.587820 48 H 3.436920 5.698830 5.407264 10.257762 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071568 9.026782 7.926128 6.719318 27 C 8.703325 9.610434 9.367398 8.153335 7.070787 28 C 10.083433 10.991886 10.726402 9.491417 8.431886 29 C 10.839677 11.847086 11.707868 10.528284 9.388230 30 C 10.316897 11.423182 11.445989 10.361340 9.133644 31 C 8.963299 10.092328 10.174554 9.141122 7.882811 32 H 7.927726 8.366107 8.089349 7.331508 6.835890 33 H 9.088186 10.046053 10.106003 9.215082 8.166705 34 H 5.106413 5.996910 5.840259 4.727603 3.540169 35 H 6.797109 8.065538 8.393977 7.543049 6.170793 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057820 8.683169 7.416205 6.434551 42 H 11.916413 12.913094 12.745514 11.545515 10.426898 43 H 11.040932 12.199302 12.305706 11.267757 10.007576 44 H 7.077489 8.229747 8.540675 7.772428 6.543832 45 H 5.410121 6.503494 6.798488 6.086567 4.905008 46 H 6.455401 7.444997 7.325264 6.172142 4.940556 47 H 6.782290 7.941018 8.096708 7.135050 5.821108 48 H 7.837361 8.942385 8.944918 7.837932 6.554817 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628176 5.615808 6.433732 7.193982 7.204595 33 H 3.163598 3.684519 4.089167 4.080325 3.605678 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045921 4.093911 36 H 7.308984 8.319233 9.601308 10.029612 9.215252 37 H 8.331964 9.143322 10.509159 11.151462 10.504534 38 H 10.046891 10.631492 12.014682 12.839840 12.369455 39 H 8.150193 8.193485 9.479093 10.608560 10.582975 40 H 5.905609 6.140463 7.479542 8.485605 8.323462 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987092 4.919338 4.974357 4.039231 45 H 3.460954 4.488624 5.708050 6.128962 5.423104 46 H 3.319662 3.649162 4.728189 5.434032 5.217852 47 H 4.008036 4.724404 5.634197 5.957531 5.405628 48 H 2.672065 3.194740 3.927614 4.237059 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469329 0.000000 33 H 3.109186 4.161249 0.000000 34 H 4.434734 5.019582 4.977606 0.000000 35 H 2.827613 7.126665 4.781720 3.484905 0.000000 36 H 7.860467 8.791828 8.575350 5.232226 5.211302 37 H 9.129074 8.388843 9.262189 5.634243 6.806502 38 H 11.023197 9.118734 10.880964 7.019135 8.931717 39 H 9.438511 7.378187 9.491177 5.013373 8.081846 40 H 7.131156 6.475520 7.588380 2.757642 5.632768 41 H 3.363394 5.280698 4.246705 3.182434 4.521077 42 H 3.383813 7.972717 4.844684 6.933305 6.052135 43 H 2.132467 7.990552 4.104383 6.554245 4.562392 44 H 2.799285 5.158584 2.679468 3.644373 2.562168 45 H 4.098635 4.601354 3.784786 2.558895 3.028513 46 H 4.242485 7.413633 6.257005 2.654887 3.060090 47 H 4.429262 8.595245 6.840419 3.883503 2.514430 48 H 3.070038 7.888269 5.749661 3.755757 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297980 0.000000 40 H 4.744294 4.292190 4.950894 2.470333 0.000000 41 H 8.222071 8.816230 10.101233 7.353715 5.458265 42 H 11.090890 12.233725 13.911031 11.584806 9.504029 43 H 9.722465 11.144732 13.113690 11.542247 9.239802 44 H 6.056748 7.088052 9.033714 8.287222 6.107841 45 H 4.864042 5.513214 7.319429 6.656456 4.598509 46 H 5.799455 6.885688 8.469030 6.399354 4.061707 47 H 5.351870 6.962871 8.869221 7.554699 5.163829 48 H 6.692006 8.110931 9.929666 8.105586 5.719771 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973436 4.512986 0.000000 45 H 4.571462 7.186708 6.069034 1.770219 0.000000 46 H 3.490846 6.387830 6.051267 4.763351 4.411023 47 H 4.893584 6.870730 5.983910 4.909981 4.828809 48 H 3.557775 5.132192 4.545771 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724505 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593030901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000018 -0.000006 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 1522. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000705 0.000000238 2 9 0.000000345 0.000001063 0.000000614 3 9 -0.000000274 0.000000439 -0.000000060 4 8 -0.000000095 -0.000000027 -0.000000107 5 7 0.000000564 -0.000000225 0.000000427 6 7 0.000000763 -0.000000632 0.000000149 7 7 0.000001027 -0.000000406 0.000000648 8 7 -0.000000224 -0.000000018 -0.000000203 9 7 -0.000000464 -0.000002076 -0.000001057 10 6 0.000000830 -0.000000651 0.000000219 11 6 0.000000866 -0.000000065 0.000000587 12 6 0.000000466 0.000000149 0.000000357 13 6 0.000000001 0.000000356 0.000000153 14 6 -0.000000158 0.000000621 0.000000122 15 6 -0.000000579 0.000000796 -0.000000087 16 6 -0.000000083 0.000000363 0.000000078 17 6 -0.000000099 0.000000247 0.000000019 18 6 -0.000000191 -0.000000089 -0.000000127 19 6 -0.000000522 -0.000001627 -0.000001000 20 6 -0.000000229 -0.000000497 -0.000000358 21 6 -0.000000111 -0.000000672 -0.000000288 22 6 -0.000000127 -0.000001092 -0.000000542 23 6 -0.000000335 -0.000001330 -0.000000690 24 6 -0.000000497 -0.000001153 -0.000000679 25 6 -0.000000379 -0.000000752 -0.000000564 26 6 0.000000067 0.000000541 0.000000204 27 6 -0.000000134 0.000000408 0.000000055 28 6 -0.000000195 0.000000612 0.000000165 29 6 0.000000031 0.000000934 0.000000337 30 6 0.000000164 0.000001097 0.000000516 31 6 0.000000173 0.000000894 0.000000475 32 1 0.000000893 -0.000001070 0.000000217 33 1 0.000000829 0.000000250 0.000000655 34 1 -0.000000160 -0.000000132 -0.000000134 35 1 0.000000003 0.000000889 0.000000325 36 1 -0.000000058 0.000000206 0.000000040 37 1 0.000000031 -0.000000503 -0.000000175 38 1 -0.000000097 -0.000001202 -0.000000516 39 1 -0.000000635 -0.000001310 -0.000000907 40 1 -0.000000508 -0.000000602 -0.000000566 41 1 -0.000000249 0.000000130 -0.000000126 42 1 -0.000000016 0.000001096 0.000000395 43 1 0.000000275 0.000001379 0.000000699 44 1 0.000000603 0.000000430 0.000000566 45 1 0.000000473 0.000000032 0.000000334 46 1 -0.000000688 0.000000532 -0.000000271 47 1 -0.000000683 0.000000994 -0.000000108 48 1 -0.000000572 0.000000968 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000595 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 0.000000067 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= 3.05D-11 DEPred=-7.31D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.53868126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72393 0.27607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 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2.04678 R50 2.61189 0.00000 -0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 0.00000 -0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.473153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926463 6.673223 2 9 0 -1.990505 10.818674 2.821757 3 9 0 2.366505 9.377843 -0.055833 4 8 0 1.084626 8.418790 4.468696 5 7 0 1.126012 11.196787 5.089675 6 7 0 2.141858 10.917930 5.937898 7 7 0 2.704241 12.620436 4.567913 8 7 0 -0.492097 7.381571 6.489921 9 7 0 3.768853 4.254721 11.990738 10 6 0 3.060096 11.794885 5.586272 11 6 0 1.482580 12.211091 4.283786 12 6 0 -0.101950 10.427921 5.115418 13 6 0 -0.055162 9.191390 4.179113 14 6 0 -1.350960 8.338837 4.373506 15 6 0 -1.368144 7.117328 3.443828 16 6 0 -1.477970 7.879393 5.803052 17 6 0 -2.193705 7.229011 8.033997 18 6 0 -0.874367 7.013051 7.765472 19 6 0 2.985212 4.722697 11.279105 20 6 0 0.121156 6.430267 8.682395 21 6 0 -0.114469 6.371694 10.060253 22 6 0 0.818124 5.810349 10.914306 23 6 0 2.013874 5.302208 10.397592 24 6 0 2.264532 5.362448 9.024178 25 6 0 1.322712 5.922968 8.178262 26 6 0 0.069159 9.649631 2.729423 27 6 0 1.178342 9.295792 1.965431 28 6 0 1.282417 9.735487 0.657636 29 6 0 0.319163 10.525740 0.057530 30 6 0 -0.792648 10.886018 0.808264 31 6 0 -0.894020 10.445748 2.114492 32 1 0 4.017902 11.846099 6.084909 33 1 0 0.829147 12.615865 3.524578 34 1 0 0.914577 7.975120 5.322581 35 1 0 -2.207729 8.973993 4.140202 36 1 0 -2.743957 7.003313 8.934630 37 1 0 -1.027612 6.782477 10.475267 38 1 0 0.628740 5.771027 11.980548 39 1 0 3.191933 4.968393 8.625185 40 1 0 1.511636 5.964381 7.112852 41 1 0 1.953745 8.678759 2.398046 42 1 0 0.439329 10.848497 -0.969363 43 1 0 -1.581458 11.502756 0.394731 44 1 0 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6.332015 9.531964 4.987424 5.952545 18 C 2.540095 6.337891 8.790239 4.084420 5.353975 19 C 8.187594 11.551859 12.269230 7.978408 9.147650 20 C 3.984893 7.619994 9.491387 4.757915 6.052857 21 C 4.699827 8.700056 10.841004 6.074038 7.037539 22 C 6.072424 9.922755 11.639092 6.958511 7.939448 23 C 6.758344 10.191159 11.225384 6.762277 7.981751 24 C 6.291582 9.292243 9.928767 5.611223 7.128538 25 C 4.977368 7.977311 8.990328 4.477353 6.114836 26 C 5.273262 2.370106 3.620679 2.360342 3.013539 27 C 6.427482 3.618570 2.346055 2.654101 3.657515 28 C 7.590122 4.070470 1.346178 4.036953 4.669350 29 C 7.835439 3.614045 2.349921 4.948086 5.140407 30 C 6.923289 2.343832 3.605760 4.796888 4.701947 31 C 5.609927 1.357046 4.059773 3.683189 3.673731 32 H 8.040558 6.914096 6.821152 4.791941 3.126520 33 H 6.811599 3.416765 5.066321 4.309532 2.133411 34 H 4.120412 4.772779 5.744829 0.977179 3.236987 35 H 2.847217 2.277791 6.220403 3.354960 4.117783 36 H 2.453749 7.245129 10.610544 6.050305 6.880811 37 H 4.423548 8.705991 11.364860 6.574037 7.288953 38 H 6.769142 10.780661 12.684771 7.977869 8.784662 39 H 7.115257 9.734641 9.771625 5.798481 7.453908 40 H 4.919223 7.364961 7.985773 3.632908 5.623168 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867057 4.503062 2.590631 5.991024 6.107764 43 H 7.359302 2.554553 4.506071 5.763337 5.428307 44 H 4.184195 2.295582 6.143232 3.359158 2.073841 45 H 3.537503 3.824181 6.767016 2.722668 2.043851 46 H 4.194073 4.642673 5.468912 2.622213 5.180118 47 H 3.433981 4.388665 6.570148 3.939312 5.960978 48 H 4.592932 3.472685 4.882121 3.366118 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443904 6.430894 0.000000 9 N 9.147806 11.234631 7.628360 0.000000 10 C 1.317518 1.358390 5.736898 9.918347 0.000000 11 C 2.200682 1.319373 5.664861 11.310526 2.087643 12 C 2.439519 3.602997 3.364777 10.018062 3.476899 13 C 3.301691 4.418578 2.967523 10.000765 4.296873 14 C 4.615064 5.900384 2.476533 10.045631 5.733453 15 C 5.743263 6.937729 3.180560 10.374629 6.788146 16 C 4.728006 6.441579 1.300600 8.885655 5.997676 17 C 6.066206 8.066664 2.302805 7.749471 7.378414 18 C 5.261722 7.380623 1.381654 6.857168 6.564667 19 C 8.223178 10.367899 6.488264 1.157375 9.079086 20 C 5.635124 7.868894 2.467387 5.383664 6.855835 21 C 6.538584 8.783946 3.729574 4.825820 7.713973 22 C 7.252882 9.497970 4.874485 3.505066 8.320401 23 C 7.172279 9.381803 5.086603 2.591389 8.148512 24 C 6.356379 8.528191 4.254212 3.505784 7.336782 25 C 5.535330 7.733002 2.876031 4.827176 6.649536 26 C 4.024795 4.376001 4.427240 11.338640 4.659335 27 C 4.397748 4.489380 5.188991 11.516508 4.785076 28 C 5.478866 5.063080 6.534935 12.832006 5.629628 29 C 6.168853 5.515424 7.205525 13.915010 6.300034 30 C 5.909779 5.419538 6.682268 13.777849 6.204759 31 C 4.904890 4.867856 5.356781 12.554340 5.432169 32 H 2.098250 2.150949 6.358942 9.621324 1.081043 33 H 3.229598 2.145821 6.159284 12.256691 3.146701 34 H 3.247301 5.035016 1.921905 8.151846 4.389008 35 H 5.092102 6.132449 3.316682 10.937183 6.148051 36 H 6.940880 8.961202 3.345228 7.701379 8.237578 37 H 6.909069 9.105237 4.065547 5.629589 8.107766 38 H 8.080455 10.303848 5.830704 3.487061 9.115105 39 H 6.612198 8.674853 4.894370 3.488426 7.473511 40 H 5.129848 7.225102 2.532078 5.640190 6.222777 41 H 4.192831 4.561622 4.940474 10.718511 4.593370 42 H 7.114329 6.239472 8.278167 14.917367 7.123231 43 H 6.703119 6.085382 7.437891 14.684252 6.970041 44 H 3.265678 3.955728 4.074298 10.945477 4.121022 45 H 2.526188 4.182535 2.756109 9.189941 3.750482 46 H 5.640555 6.967692 3.005565 9.657177 6.670430 47 H 6.641359 7.925738 3.474130 10.553524 7.747658 48 H 6.090936 6.952292 4.187132 11.338842 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390311 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897337 3.918863 2.562479 1.535149 0.000000 16 C 5.462292 2.976788 2.526439 1.506924 2.481681 17 C 7.238804 4.809009 4.825394 3.916774 4.665155 18 C 6.685579 4.390986 4.275305 3.672912 4.351011 19 C 10.357048 8.948251 8.923171 8.919986 9.277798 20 C 7.390478 5.362308 5.285304 4.937234 5.489321 21 C 8.367598 6.395665 6.522424 6.143098 6.775304 22 C 9.239849 7.469647 7.586626 7.340316 7.892782 23 C 9.240864 7.658395 7.620770 7.538755 7.942766 24 C 8.365805 6.821852 6.596699 6.599956 6.885945 25 C 7.398175 5.630744 5.345495 5.240335 5.575129 26 C 3.312836 2.515549 1.525464 2.537308 2.998129 27 C 3.737151 3.583752 2.536300 3.621044 3.662780 28 C 4.395184 4.718872 3.806042 4.763717 4.652215 29 C 4.696295 5.076330 4.348339 5.118545 5.092278 30 C 4.360245 4.386170 3.844252 4.417103 4.634698 31 C 3.670218 3.103747 2.557295 3.122661 3.615288 32 H 3.131313 4.463667 5.222011 6.637354 7.638461 33 H 1.080377 2.860910 3.596866 4.875091 5.921868 34 H 4.398315 2.663171 1.930603 2.483081 3.078366 35 H 4.910988 2.738478 2.163866 1.091745 2.153379 36 H 8.161797 5.770141 5.884917 4.952566 5.661693 37 H 8.608448 6.547832 6.811027 6.305418 7.047640 38 H 10.071923 8.327700 8.545701 8.269217 8.869930 39 H 8.615470 7.278364 6.938652 7.076337 7.229017 40 H 6.857540 5.149427 4.634141 4.619146 4.804597 41 H 4.031797 3.830086 2.733258 3.865108 3.816631 42 H 5.526356 6.123269 5.431144 6.168450 6.055150 43 H 5.001482 5.062519 4.689727 5.088632 5.345511 44 H 2.721171 1.089682 2.184854 2.813640 4.225609 45 H 3.297894 1.089290 2.176761 2.737410 4.183101 46 H 6.078147 4.222278 2.783732 2.169244 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883815 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254475 5.762256 10.289563 6.767930 27 C 4.877449 7.243603 6.562393 10.531976 7.378786 28 C 6.126999 8.530917 7.911050 11.867737 8.756127 29 C 6.576006 8.989268 8.554289 12.911501 9.549889 30 C 5.870039 8.218751 7.962996 12.723886 9.093442 31 C 4.531296 6.861276 6.611911 11.480065 7.764793 32 H 6.783716 7.981260 7.079332 8.876316 7.159805 33 H 5.740069 7.647920 7.230399 11.273128 8.084921 34 H 2.442191 4.191643 3.177045 7.095489 3.782121 35 H 2.120322 4.266942 4.331943 9.798168 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184363 5.870690 4.631903 2.673273 3.401474 40 H 3.784255 4.022107 2.686751 4.590302 2.148010 41 H 4.899971 7.146121 6.291428 9.776889 6.921498 42 H 7.639189 10.054552 9.629838 13.929534 10.619718 43 H 6.510715 8.774858 8.659403 13.612248 9.864807 44 H 3.388124 5.161077 5.010910 9.859673 6.123428 45 H 2.569078 3.955564 3.546948 8.106603 4.479214 46 H 2.769365 4.791860 4.198415 8.597299 5.102275 47 H 2.685192 4.464870 4.392065 9.447359 5.587817 48 H 3.436920 5.698832 5.407263 10.257758 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071568 9.026784 7.926131 6.719320 27 C 8.703325 9.610434 9.367399 8.153338 7.070789 28 C 10.083432 10.991886 10.726404 9.491420 8.431888 29 C 10.839677 11.847086 11.707869 10.528287 9.388232 30 C 10.316896 11.423182 11.445991 10.361343 9.133646 31 C 8.963299 10.092328 10.174556 9.141124 7.882813 32 H 7.927734 8.366119 8.089368 7.331531 6.835909 33 H 9.088186 10.046057 10.106012 9.215096 8.166716 34 H 5.106413 5.996910 5.840261 4.727606 3.540172 35 H 6.797110 8.065539 8.393978 7.543049 6.170794 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057820 8.683170 7.416208 6.434554 42 H 11.916412 12.913095 12.745516 11.545517 10.426900 43 H 11.040932 12.199302 12.305708 11.267759 10.007577 44 H 7.077487 8.229747 8.540678 7.772433 6.543836 45 H 5.410120 6.503495 6.798492 6.086573 4.905014 46 H 6.455398 7.444993 7.325258 6.172135 4.940549 47 H 6.782288 7.941015 8.096703 7.135043 5.821101 48 H 7.837359 8.942382 8.944914 7.837927 6.554813 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628173 5.615805 6.433727 7.193978 7.204591 33 H 3.163605 3.684530 4.089179 4.080334 3.605683 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762427 4.037160 4.988913 5.045920 4.093910 36 H 7.308982 8.319232 9.601307 10.029611 9.215250 37 H 8.331962 9.143320 10.509157 11.151460 10.504533 38 H 10.046891 10.631491 12.014682 12.839840 12.369455 39 H 8.150198 8.193489 9.479097 10.608564 10.582978 40 H 5.905612 6.140467 7.479545 8.485608 8.323465 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987094 4.919340 4.974359 4.039233 45 H 3.460954 4.488623 5.708050 6.128962 5.423105 46 H 3.319664 3.649163 4.728190 5.434033 5.217853 47 H 4.008036 4.724404 5.634196 5.957531 5.405628 48 H 2.672066 3.194739 3.927614 4.237059 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469326 0.000000 33 H 3.109189 4.161249 0.000000 34 H 4.434734 5.019587 4.977613 0.000000 35 H 2.827612 7.126666 4.781719 3.484905 0.000000 36 H 7.860465 8.791827 8.575341 5.232225 5.211301 37 H 9.129073 8.388846 9.262184 5.634241 6.806502 38 H 11.023197 9.118743 10.880965 7.019135 8.931717 39 H 9.438515 7.378216 9.491195 5.013377 8.081847 40 H 7.131159 6.475542 7.588395 2.757648 5.632769 41 H 3.363394 5.280696 4.246717 3.182433 4.521076 42 H 3.383813 7.972712 4.844693 6.933304 6.052134 43 H 2.132467 7.990548 4.104385 6.554244 4.562391 44 H 2.799287 5.158584 2.679465 3.644374 2.562167 45 H 4.098635 4.601354 3.784785 2.558895 3.028515 46 H 4.242487 7.413634 6.257011 2.654884 3.060090 47 H 4.429263 8.595245 6.840422 3.883501 2.514429 48 H 3.070039 7.888268 5.749667 3.755755 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297980 0.000000 40 H 4.744294 4.292190 4.950894 2.470333 0.000000 41 H 8.222071 8.816228 10.101232 7.353719 5.458269 42 H 11.090889 12.233724 13.911030 11.584809 9.504032 43 H 9.722463 11.144730 13.113690 11.542251 9.239804 44 H 6.056740 7.088047 9.033713 8.287230 6.107847 45 H 4.864036 5.513211 7.319429 6.656464 4.598516 46 H 5.799458 6.885687 8.469026 6.399346 4.061699 47 H 5.351874 6.962872 8.869219 7.554690 5.163820 48 H 6.692009 8.110931 9.929664 8.105580 5.719765 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973439 4.512988 0.000000 45 H 4.571461 7.186709 6.069035 1.770219 0.000000 46 H 3.490847 6.387831 6.051268 4.763351 4.411022 47 H 4.893584 6.870730 5.983910 4.909980 4.828809 48 H 3.557774 5.132192 4.545772 4.418211 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724505 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591216671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3242 380. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000550 0.000000188 2 9 0.000000341 0.000001081 0.000000634 3 9 -0.000000303 0.000000427 -0.000000051 4 8 -0.000000083 -0.000000071 -0.000000095 5 7 0.000000509 -0.000000071 0.000000315 6 7 0.000000829 -0.000000549 0.000000615 7 7 0.000000885 -0.000000732 0.000000501 8 7 -0.000000139 0.000000209 -0.000000217 9 7 -0.000000345 -0.000002045 -0.000000958 10 6 0.000000812 -0.000000598 0.000000163 11 6 0.000001084 0.000000104 0.000000370 12 6 0.000000346 0.000000081 0.000000384 13 6 0.000000006 0.000000299 0.000000184 14 6 -0.000000128 0.000000673 0.000000176 15 6 -0.000000581 0.000000789 -0.000000078 16 6 -0.000000175 0.000000433 -0.000000007 17 6 -0.000000153 0.000000144 -0.000000036 18 6 -0.000000280 -0.000000125 0.000000034 19 6 -0.000000825 -0.000001512 -0.000001275 20 6 -0.000000242 -0.000000514 -0.000000367 21 6 -0.000000124 -0.000000756 -0.000000211 22 6 0.000000009 -0.000001193 -0.000000608 23 6 -0.000000244 -0.000001346 -0.000000619 24 6 -0.000000481 -0.000001094 -0.000000488 25 6 -0.000000295 -0.000000768 -0.000000553 26 6 0.000000053 0.000000535 0.000000236 27 6 -0.000000098 0.000000358 0.000000017 28 6 -0.000000187 0.000000618 0.000000120 29 6 0.000000030 0.000000948 0.000000361 30 6 0.000000193 0.000001122 0.000000510 31 6 0.000000134 0.000000937 0.000000419 32 1 0.000000874 -0.000001086 0.000000242 33 1 0.000000882 0.000000172 0.000000666 34 1 -0.000000151 -0.000000102 -0.000000161 35 1 -0.000000000 0.000000893 0.000000331 36 1 -0.000000051 0.000000159 0.000000016 37 1 -0.000000007 -0.000000545 -0.000000187 38 1 -0.000000123 -0.000001219 -0.000000551 39 1 -0.000000635 -0.000001236 -0.000000910 40 1 -0.000000497 -0.000000569 -0.000000594 41 1 -0.000000258 0.000000106 -0.000000126 42 1 -0.000000012 0.000001103 0.000000411 43 1 0.000000295 0.000001393 0.000000716 44 1 0.000000605 0.000000460 0.000000557 45 1 0.000000471 0.000000030 0.000000351 46 1 -0.000000694 0.000000533 -0.000000281 47 1 -0.000000686 0.000000997 -0.000000107 48 1 -0.000000576 0.000000978 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000105 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= -5.00D-12 DEPred=-9.47D-12 R= 5.28D-01 Trust test= 5.28D-01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.10071950D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40609 0.59391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 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0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.240673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977880 7.926453 6.673220 2 9 0 -1.990503 10.818678 2.821760 3 9 0 2.366501 9.377842 -0.055836 4 8 0 1.084624 8.418785 4.468693 5 7 0 1.126017 11.196781 5.089676 6 7 0 2.141863 10.917920 5.937896 7 7 0 2.704247 12.620429 4.567914 8 7 0 -0.492099 7.381572 6.489921 9 7 0 3.768858 4.254738 11.990743 10 6 0 3.060103 11.794874 5.586271 11 6 0 1.482586 12.211087 4.283789 12 6 0 -0.101947 10.427918 5.115419 13 6 0 -0.055163 9.191388 4.179112 14 6 0 -1.350962 8.338838 4.373506 15 6 0 -1.368151 7.117330 3.443826 16 6 0 -1.477972 7.879391 5.803051 17 6 0 -2.193709 7.229002 8.033993 18 6 0 -0.874369 7.013047 7.765471 19 6 0 2.985215 4.722710 11.279108 20 6 0 0.121155 6.430267 8.682394 21 6 0 -0.114474 6.371687 10.060252 22 6 0 0.818120 5.810346 10.914306 23 6 0 2.013876 5.302216 10.397594 24 6 0 2.264538 5.362464 9.024182 25 6 0 1.322717 5.922980 8.178264 26 6 0 0.069159 9.649631 2.729423 27 6 0 1.178340 9.295791 1.965429 28 6 0 1.282415 9.735487 0.657635 29 6 0 0.319162 10.525743 0.057531 30 6 0 -0.792647 10.886023 0.808267 31 6 0 -0.894020 10.445751 2.114494 32 1 0 4.017910 11.846084 6.084906 33 1 0 0.829151 12.615864 3.524583 34 1 0 0.914576 7.975117 5.322579 35 1 0 -2.207730 8.973996 4.140204 36 1 0 -2.743961 7.003300 8.934625 37 1 0 -1.027622 6.782461 10.475265 38 1 0 0.628733 5.771019 11.980547 39 1 0 3.191944 4.968418 8.625190 40 1 0 1.511644 5.964398 7.112855 41 1 0 1.953741 8.678754 2.398043 42 1 0 0.439328 10.848502 -0.969361 43 1 0 -1.581457 11.502764 0.394735 44 1 0 -0.929552 11.081271 4.840453 45 1 0 -0.240718 10.104596 6.146320 46 1 0 -0.485596 6.499235 3.616788 47 1 0 -2.258753 6.512942 3.627401 48 1 0 -1.376600 7.427118 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916668 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481297 3.872867 5.596752 2.846857 0.000000 6 N 5.975060 5.176544 6.192506 3.085772 1.352474 7 N 7.665004 5.323160 5.657518 4.504091 2.188566 8 N 2.551392 5.245410 7.416442 2.765362 4.374334 9 N 9.342163 12.661982 13.165593 9.006977 10.139097 10 C 7.252819 5.839871 6.177094 4.068105 2.084469 11 C 6.630477 4.017297 5.257464 3.817607 1.343657 12 C 4.117652 2.996699 5.825613 2.421327 1.449036 13 C 4.045109 2.869847 4.882008 1.407085 2.499182 14 C 2.847035 2.994418 5.875213 2.438756 3.849177 15 C 3.697958 3.804506 5.595102 2.959771 5.056838 16 C 1.734686 4.217842 7.166022 2.939107 4.277234 17 C 1.718449 6.332018 9.531965 4.987425 5.952550 18 C 2.540095 6.337891 8.790240 4.084421 5.353975 19 C 8.187593 11.551854 12.269230 7.978406 9.147638 20 C 3.984893 7.619993 9.491388 4.757915 6.052853 21 C 4.699827 8.700056 10.841007 6.074041 7.037540 22 C 6.072424 9.922755 11.639095 6.958513 7.939446 23 C 6.758344 10.191156 11.225385 6.762276 7.981740 24 C 6.291582 9.292238 9.928765 5.611218 7.128522 25 C 4.977369 7.977307 8.990326 4.477348 6.114822 26 C 5.273265 2.370106 3.620679 2.360342 3.013539 27 C 6.427483 3.618570 2.346055 2.654101 3.657515 28 C 7.590123 4.070470 1.346178 4.036953 4.669349 29 C 7.835440 3.614045 2.349921 4.948086 5.140407 30 C 6.923292 2.343832 3.605760 4.796888 4.701947 31 C 5.609930 1.357046 4.059773 3.683189 3.673731 32 H 8.040566 6.914095 6.821150 4.791941 3.126520 33 H 6.811606 3.416765 5.066324 4.309534 2.133411 34 H 4.120414 4.772779 5.744830 0.977179 3.236985 35 H 2.847217 2.277792 6.220404 3.354960 4.117783 36 H 2.453749 7.245132 10.610545 6.050306 6.880817 37 H 4.423547 8.705994 11.364864 6.574043 7.288960 38 H 6.769142 10.780661 12.684775 7.977873 8.784662 39 H 7.115258 9.734634 9.771622 5.798474 7.453887 40 H 4.919224 7.364955 7.985769 3.632899 5.623148 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867058 4.503062 2.590630 5.991024 6.107763 43 H 7.359305 2.554553 4.506071 5.763337 5.428306 44 H 4.184203 2.295581 6.143231 3.359159 2.073841 45 H 3.537511 3.824181 6.767016 2.722669 2.043851 46 H 4.194068 4.642672 5.468912 2.622213 5.180118 47 H 3.433973 4.388665 6.570149 3.939312 5.960978 48 H 4.592927 3.472684 4.882122 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443899 6.430891 0.000000 9 N 9.147790 11.234614 7.628360 0.000000 10 C 1.317518 1.358390 5.736894 9.918329 0.000000 11 C 2.200682 1.319373 5.664858 11.310512 2.087643 12 C 2.439520 3.602997 3.364773 10.018052 3.476900 13 C 3.301690 4.418578 2.967521 10.000761 4.296873 14 C 4.615063 5.900384 2.476533 10.045632 5.733453 15 C 5.743263 6.937730 3.180564 10.374637 6.788146 16 C 4.728006 6.441580 1.300600 8.885655 5.997676 17 C 6.066212 8.066669 2.302805 7.749472 7.378419 18 C 5.261721 7.380622 1.381654 6.857168 6.564667 19 C 8.223163 10.367884 6.488264 1.157375 9.079070 20 C 5.635118 7.868889 2.467387 5.383664 6.855830 21 C 6.538586 8.783947 3.729575 4.825820 7.713975 22 C 7.252880 9.497968 4.874485 3.505066 8.320398 23 C 7.172267 9.381791 5.086604 2.591389 8.148499 24 C 6.356359 8.528172 4.254212 3.505784 7.336761 25 C 5.535312 7.732986 2.876030 4.827176 6.649518 26 C 4.024794 4.376001 4.427239 11.338637 4.659335 27 C 4.397747 4.489381 5.188991 11.516506 4.785075 28 C 5.478864 5.063080 6.534935 12.832005 5.629627 29 C 6.168852 5.515423 7.205525 13.915008 6.300032 30 C 5.909777 5.419537 6.682268 13.777846 6.204758 31 C 4.904889 4.867856 5.356780 12.554336 5.432168 32 H 2.098250 2.150949 6.358937 9.621303 1.081043 33 H 3.229598 2.145821 6.159281 12.256678 3.146701 34 H 3.247297 5.035014 1.921904 8.151843 4.389005 35 H 5.092101 6.132449 3.316681 10.937182 6.148050 36 H 6.940887 8.961209 3.345228 7.701380 8.237586 37 H 6.909079 9.105245 4.065548 5.629589 8.107777 38 H 8.080457 10.303849 5.830705 3.487061 9.115107 39 H 6.612170 8.674826 4.894370 3.488425 7.473481 40 H 5.129823 7.225079 2.532077 5.640190 6.222752 41 H 4.192829 4.561622 4.940474 10.718511 4.593369 42 H 7.114327 6.239472 8.278167 14.917365 7.123229 43 H 6.703118 6.085381 7.437891 14.684248 6.970039 44 H 3.265679 3.955728 4.074295 10.945467 4.121022 45 H 2.526189 4.182535 2.756105 9.189930 3.750482 46 H 5.640554 6.967693 3.005570 9.657187 6.670430 47 H 6.641358 7.925738 3.474134 10.553533 7.747658 48 H 6.090936 6.952293 4.187136 11.338850 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390311 1.551730 0.000000 14 C 4.799100 2.544549 1.563242 0.000000 15 C 5.897338 3.918863 2.562479 1.535149 0.000000 16 C 5.462293 2.976789 2.526439 1.506924 2.481681 17 C 7.238808 4.809013 4.825396 3.916775 4.665153 18 C 6.685578 4.390986 4.275305 3.672912 4.351013 19 C 10.357035 8.948242 8.923168 8.919986 9.277805 20 C 7.390474 5.362304 5.285303 4.937235 5.489325 21 C 8.367599 6.395666 6.522425 6.143099 6.775307 22 C 9.239846 7.469645 7.586627 7.340317 7.892786 23 C 9.240854 7.658388 7.620767 7.538756 7.942773 24 C 8.365789 6.821841 6.596694 6.599956 6.885954 25 C 7.398162 5.630734 5.345490 5.240335 5.575137 26 C 3.312837 2.515549 1.525465 2.537308 2.998129 27 C 3.737153 3.583752 2.536301 3.621044 3.662780 28 C 4.395185 4.718872 3.806042 4.763717 4.652215 29 C 4.696295 5.076330 4.348339 5.118545 5.092278 30 C 4.360245 4.386170 3.844252 4.417103 4.634698 31 C 3.670219 3.103747 2.557295 3.122662 3.615288 32 H 3.131313 4.463667 5.222010 6.637353 7.638460 33 H 1.080377 2.860910 3.596868 4.875092 5.921869 34 H 4.398314 2.663169 1.930602 2.483082 3.078369 35 H 4.910988 2.738477 2.163866 1.091745 2.153379 36 H 8.161803 5.770146 5.884919 4.952566 5.661690 37 H 8.608455 6.547838 6.811031 6.305419 7.047640 38 H 10.071923 8.327701 8.545702 8.269218 8.869933 39 H 8.615447 7.278349 6.938645 7.076337 7.229027 40 H 6.857520 5.149412 4.634134 4.619146 4.804607 41 H 4.031799 3.830087 2.733258 3.865109 3.816632 42 H 5.526356 6.123268 5.431144 6.168450 6.055150 43 H 5.001482 5.062519 4.689728 5.088632 5.345510 44 H 2.721171 1.089682 2.184854 2.813639 4.225608 45 H 3.297894 1.089290 2.176761 2.737410 4.183102 46 H 6.078148 4.222278 2.783732 2.169244 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883816 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717633 3.027198 2.500960 3.716559 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933599 3.763179 2.452214 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762256 10.289561 6.767930 27 C 4.877450 7.243604 6.562394 10.531974 7.378786 28 C 6.127000 8.530918 7.911051 11.867736 8.756127 29 C 6.576006 8.989269 8.554290 12.911499 9.549889 30 C 5.870040 8.218753 7.962996 12.723883 9.093442 31 C 4.531297 6.861278 6.611912 11.480062 7.764793 32 H 6.783717 7.981266 7.079332 8.876297 7.159799 33 H 5.740070 7.647924 7.230398 11.273116 8.084917 34 H 2.442192 4.191645 3.177046 7.095487 3.782121 35 H 2.120322 4.266942 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820338 2.742073 2.723901 4.581659 2.158266 38 H 6.858929 5.066279 4.644224 2.672822 3.401478 39 H 6.184363 5.870690 4.631903 2.673273 3.401473 40 H 3.784255 4.022109 2.686751 4.590302 2.148011 41 H 4.899971 7.146122 6.291428 9.776889 6.921499 42 H 7.639189 10.054554 9.629839 13.929532 10.619718 43 H 6.510716 8.774860 8.659404 13.612245 9.864806 44 H 3.388125 5.161082 5.010910 9.859664 6.123425 45 H 2.569079 3.955569 3.546947 8.106594 4.479210 46 H 2.769365 4.791859 4.198418 8.597309 5.102281 47 H 2.685192 4.464866 4.392066 9.447368 5.587822 48 H 3.436920 5.698830 5.407264 10.257765 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071569 9.026782 7.926127 6.719316 27 C 8.703327 9.610436 9.367399 8.153335 7.070786 28 C 10.083434 10.991888 10.726403 9.491417 8.431886 29 C 10.839679 11.847088 11.707868 10.528284 9.388230 30 C 10.316898 11.423183 11.445989 10.361339 9.133643 31 C 8.963300 10.092328 10.174554 9.141120 7.882810 32 H 7.927736 8.366116 8.089354 7.331507 6.835889 33 H 9.088187 10.046054 10.106003 9.215082 8.166704 34 H 5.106415 5.996911 5.840260 4.727601 3.540167 35 H 6.797109 8.065538 8.393977 7.543049 6.170793 36 H 2.929193 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264958 9.057822 8.683170 7.416205 6.434551 42 H 11.916414 12.913096 12.745515 11.545514 10.426898 43 H 11.040933 12.199302 12.305706 11.267756 10.007574 44 H 7.077487 8.229745 8.540671 7.772423 6.543827 45 H 5.410121 6.503492 6.798484 6.086560 4.905002 46 H 6.455403 7.444999 7.325267 6.172146 4.940560 47 H 6.782290 7.941019 8.096711 7.135054 5.821112 48 H 7.837362 8.942386 8.944920 7.837935 6.554820 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628172 5.615803 6.433725 7.193975 7.204589 33 H 3.163607 3.684533 4.089182 4.080336 3.605684 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762427 4.037160 4.988914 5.045920 4.093911 36 H 7.308984 8.319234 9.601308 10.029612 9.215252 37 H 8.331966 9.143325 10.509162 11.151464 10.504536 38 H 10.046893 10.631494 12.014685 12.839842 12.369456 39 H 8.150191 8.193484 9.479092 10.608559 10.582973 40 H 5.905606 6.140461 7.479540 8.485604 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987093 4.919339 4.974358 4.039232 45 H 3.460954 4.488624 5.708050 6.128962 5.423105 46 H 3.319663 3.649163 4.728189 5.434032 5.217852 47 H 4.008036 4.724405 5.634197 5.957532 5.405629 48 H 2.672066 3.194740 3.927614 4.237059 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469325 0.000000 33 H 3.109190 4.161249 0.000000 34 H 4.434734 5.019583 4.977612 0.000000 35 H 2.827613 7.126665 4.781719 3.484905 0.000000 36 H 7.860467 8.791835 8.575346 5.232227 5.211301 37 H 9.129076 8.388857 9.262190 5.634246 6.806502 38 H 11.023198 9.118746 10.880965 7.019138 8.931717 39 H 9.438509 7.378181 9.491176 5.013371 8.081846 40 H 7.131154 6.475514 7.588379 2.757638 5.632768 41 H 3.363394 5.280694 4.246720 3.182434 4.521077 42 H 3.383813 7.972710 4.844695 6.933305 6.052135 43 H 2.132467 7.990546 4.104385 6.554245 4.562392 44 H 2.799286 5.158584 2.679464 3.644372 2.562166 45 H 4.098635 4.601355 3.784784 2.558894 3.028513 46 H 4.242486 7.413633 6.257013 2.654888 3.060090 47 H 4.429263 8.595245 6.840423 3.883504 2.514430 48 H 3.070039 7.888268 5.749668 3.755758 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316929 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816233 10.101236 7.353714 5.458263 42 H 11.090890 12.233727 13.911033 11.584805 9.504028 43 H 9.722465 11.144733 13.113691 11.542245 9.239800 44 H 6.056746 7.088052 9.033713 8.287216 6.107834 45 H 4.864042 5.513217 7.319429 6.656448 4.598500 46 H 5.799456 6.885689 8.469031 6.399359 4.061711 47 H 5.351870 6.962870 8.869221 7.554704 5.163834 48 H 6.692006 8.110932 9.929667 8.105590 5.719774 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973438 4.512987 0.000000 45 H 4.571462 7.186708 6.069035 1.770219 0.000000 46 H 3.490846 6.387830 6.051267 4.763350 4.411023 47 H 4.893585 6.870730 5.983910 4.909980 4.828809 48 H 3.557776 5.132192 4.545771 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724505 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592167081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000005 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3132 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000000647 0.000000190 2 9 0.000000360 0.000001060 0.000000608 3 9 -0.000000286 0.000000434 -0.000000059 4 8 -0.000000136 -0.000000021 -0.000000079 5 7 0.000000788 -0.000000068 0.000000389 6 7 0.000000478 -0.000000426 0.000000187 7 7 0.000001058 -0.000000346 0.000000354 8 7 -0.000000222 0.000000041 -0.000000009 9 7 -0.000000544 -0.000001995 -0.000001128 10 6 0.000000877 -0.000000879 0.000000459 11 6 0.000000646 -0.000000307 0.000000589 12 6 0.000000535 0.000000216 0.000000392 13 6 0.000000048 0.000000399 0.000000125 14 6 -0.000000148 0.000000609 0.000000094 15 6 -0.000000542 0.000000797 -0.000000086 16 6 -0.000000057 0.000000378 0.000000133 17 6 -0.000000052 0.000000175 0.000000016 18 6 -0.000000090 -0.000000070 -0.000000276 19 6 -0.000000215 -0.000001829 -0.000000729 20 6 -0.000000242 -0.000000512 -0.000000338 21 6 -0.000000136 -0.000000664 -0.000000411 22 6 -0.000000284 -0.000001023 -0.000000477 23 6 -0.000000413 -0.000001269 -0.000000753 24 6 -0.000000477 -0.000001109 -0.000000888 25 6 -0.000000481 -0.000000712 -0.000000556 26 6 0.000000030 0.000000535 0.000000214 27 6 -0.000000169 0.000000403 0.000000087 28 6 -0.000000145 0.000000586 0.000000150 29 6 0.000000000 0.000000959 0.000000332 30 6 0.000000151 0.000001109 0.000000542 31 6 0.000000198 0.000000876 0.000000487 32 1 0.000000963 -0.000001033 0.000000247 33 1 0.000000909 0.000000208 0.000000659 34 1 -0.000000159 -0.000000127 -0.000000152 35 1 -0.000000021 0.000000890 0.000000316 36 1 -0.000000072 0.000000174 0.000000029 37 1 0.000000037 -0.000000528 -0.000000174 38 1 -0.000000082 -0.000001219 -0.000000484 39 1 -0.000000598 -0.000001309 -0.000000890 40 1 -0.000000509 -0.000000603 -0.000000535 41 1 -0.000000251 0.000000120 -0.000000136 42 1 -0.000000011 0.000001101 0.000000391 43 1 0.000000289 0.000001385 0.000000699 44 1 0.000000607 0.000000422 0.000000576 45 1 0.000000479 0.000000028 0.000000302 46 1 -0.000000705 0.000000536 -0.000000278 47 1 -0.000000704 0.000000983 -0.000000104 48 1 -0.000000574 0.000000979 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000040 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= -1.59D-11 DEPred=-1.24D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.13245961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00000 -0.00000 3.11348 D3 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 0.00000 0.00000 0.00000 0.00000 1.26883 D6 -0.83884 -0.00000 0.00000 0.00000 0.00000 -0.83884 D7 -2.93754 -0.00000 0.00000 0.00000 0.00000 -2.93753 D8 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11799 -0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.074334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926445 6.673217 2 9 0 -1.990511 10.818676 2.821754 3 9 0 2.366501 9.377846 -0.055833 4 8 0 1.084621 8.418796 4.468696 5 7 0 1.126011 11.196781 5.089684 6 7 0 2.141835 10.917930 5.937936 7 7 0 2.704270 12.620398 4.567924 8 7 0 -0.492098 7.381575 6.489919 9 7 0 3.768867 4.254745 11.990736 10 6 0 3.060092 11.794866 5.586310 11 6 0 1.482610 12.211062 4.283779 12 6 0 -0.101958 10.427926 5.115416 13 6 0 -0.055169 9.191394 4.179112 14 6 0 -1.350965 8.338839 4.373505 15 6 0 -1.368149 7.117331 3.443824 16 6 0 -1.477973 7.879391 5.803049 17 6 0 -2.193708 7.228995 8.033990 18 6 0 -0.874368 7.013047 7.765468 19 6 0 2.985223 4.722717 11.279102 20 6 0 0.121158 6.430269 8.682391 21 6 0 -0.114463 6.371705 10.060250 22 6 0 0.818133 5.810365 10.914304 23 6 0 2.013882 5.302221 10.397588 24 6 0 2.264535 5.362453 9.024174 25 6 0 1.322712 5.922968 8.178257 26 6 0 0.069154 9.649634 2.729422 27 6 0 1.178337 9.295795 1.965430 28 6 0 1.282413 9.735491 0.657636 29 6 0 0.319159 10.525744 0.057530 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894026 10.445751 2.114491 32 1 0 4.017888 11.846079 6.084967 33 1 0 0.829199 12.615826 3.524547 34 1 0 0.914573 7.975126 5.322582 35 1 0 -2.207735 8.973994 4.140202 36 1 0 -2.743960 7.003288 8.934621 37 1 0 -1.027604 6.782490 10.475265 38 1 0 0.628754 5.771050 11.980547 39 1 0 3.191935 4.968396 8.625180 40 1 0 1.511632 5.964375 7.112846 41 1 0 1.953739 8.678761 2.398046 42 1 0 0.439326 10.848502 -0.969363 43 1 0 -1.581462 11.502760 0.394729 44 1 0 -0.929558 11.081282 4.840443 45 1 0 -0.240738 10.104606 6.146317 46 1 0 -0.485592 6.499239 3.616787 47 1 0 -2.258749 6.512940 3.627398 48 1 0 -1.376598 7.427119 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916673 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648253 4.234180 4.799412 0.000000 5 N 5.481296 3.872878 5.596756 2.846847 0.000000 6 N 5.975042 5.176555 6.192543 3.085780 1.352474 7 N 7.665005 5.323183 5.657504 4.504061 2.188566 8 N 2.551392 5.245411 7.416438 2.765359 4.374326 9 N 9.342163 12.661985 13.165584 9.006974 10.139086 10 C 7.252805 5.839889 6.177121 4.068095 2.084469 11 C 6.630486 4.017316 5.257433 3.817574 1.343656 12 C 4.117656 2.996699 5.825613 2.421326 1.449037 13 C 4.045110 2.869846 4.882008 1.407085 2.499181 14 C 2.847035 2.994419 5.875212 2.438757 3.849176 15 C 3.697957 3.804505 5.595099 2.959773 5.056837 16 C 1.734686 4.217844 7.166020 2.939106 4.277230 17 C 1.718449 6.332022 9.531962 4.987423 5.952545 18 C 2.540095 6.337894 8.790236 4.084418 5.353966 19 C 8.187593 11.551857 12.269222 7.978403 9.147626 20 C 3.984893 7.619995 9.491382 4.757911 6.052842 21 C 4.699828 8.700054 10.840996 6.074031 7.037518 22 C 6.072425 9.922753 11.639083 6.958504 7.939424 23 C 6.758343 10.191158 11.225376 6.762272 7.981729 24 C 6.291581 9.292244 9.928761 5.611221 7.128522 25 C 4.977367 7.977314 8.990324 4.477353 6.114824 26 C 5.273266 2.370106 3.620679 2.360342 3.013544 27 C 6.427483 3.618570 2.346054 2.654101 3.657519 28 C 7.590124 4.070470 1.346178 4.036953 4.669355 29 C 7.835442 3.614045 2.349921 4.948086 5.140416 30 C 6.923295 2.343832 3.605760 4.796888 4.701958 31 C 5.609933 1.357046 4.059773 3.683188 3.673741 32 H 8.040546 6.914114 6.821193 4.791936 3.126520 33 H 6.811628 3.416786 5.066254 4.309492 2.133410 34 H 4.120412 4.772780 5.744829 0.977179 3.236974 35 H 2.847218 2.277794 6.220405 3.354960 4.117786 36 H 2.453750 7.245138 10.610542 6.050304 6.880814 37 H 4.423549 8.705987 11.364851 6.574029 7.288929 38 H 6.769143 10.780657 12.684761 7.977861 8.784634 39 H 7.115256 9.734644 9.771621 5.798482 7.453895 40 H 4.919221 7.364966 7.985771 3.632912 5.623163 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867060 4.503062 2.590631 5.991024 6.107772 43 H 7.359310 2.554553 4.506071 5.763337 5.428318 44 H 4.184219 2.295580 6.143225 3.359158 2.073843 45 H 3.537508 3.824176 6.767018 2.722672 2.043850 46 H 4.194067 4.642671 5.468907 2.622216 5.180114 47 H 3.433972 4.388665 6.570146 3.939314 5.960977 48 H 4.592927 3.472681 4.882120 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430870 0.000000 9 N 9.147768 11.234574 7.628360 0.000000 10 C 1.317518 1.358390 5.736872 9.918289 0.000000 11 C 2.200682 1.319373 5.664845 11.310487 2.087643 12 C 2.439518 3.602998 3.364776 10.018057 3.476899 13 C 3.301699 4.418568 2.967521 10.000761 4.296874 14 C 4.615063 5.900379 2.476533 10.045631 5.733450 15 C 5.743268 6.937718 3.180564 10.374634 6.788144 16 C 4.727994 6.441571 1.300600 8.885655 5.997662 17 C 6.066187 8.066662 2.302805 7.749471 7.378397 18 C 5.261698 7.380604 1.381654 6.857167 6.564640 19 C 8.223140 10.367845 6.488264 1.157375 9.079030 20 C 5.635093 7.868863 2.467387 5.383664 6.855797 21 C 6.538541 8.783909 3.729572 4.825820 7.713924 22 C 7.252837 9.497926 4.874483 3.505066 8.320346 23 C 7.172243 9.381756 5.086603 2.591389 8.148460 24 C 6.356355 8.528147 4.254213 3.505784 7.336740 25 C 5.535310 7.732967 2.876032 4.827176 6.649501 26 C 4.024816 4.375999 4.427238 11.338635 4.659350 27 C 4.397778 4.489368 5.188987 11.516500 4.785094 28 C 5.478899 5.063073 6.534932 12.831998 5.629653 29 C 6.168884 5.515431 7.205523 13.915003 6.300063 30 C 5.909803 5.419554 6.682267 13.777844 6.204786 31 C 4.904909 4.867869 5.356780 12.554336 5.432190 32 H 2.098250 2.150949 6.358912 9.621251 1.081043 33 H 3.229598 2.145821 6.159272 12.256658 3.146701 34 H 3.247296 5.034985 1.921901 8.151841 4.388988 35 H 5.092101 6.132454 3.316681 10.937182 6.148052 36 H 6.940860 8.961204 3.345228 7.701379 8.237562 37 H 6.909020 9.105203 4.065544 5.629590 8.107715 38 H 8.080405 10.303801 5.830702 3.487061 9.115044 39 H 6.612182 8.674807 4.894372 3.488426 7.473474 40 H 5.129843 7.225071 2.532081 5.640190 6.222754 41 H 4.192860 4.561597 4.940470 10.718503 4.593381 42 H 7.114360 6.239481 8.278165 14.917360 7.123262 43 H 6.703142 6.085406 7.437891 14.684248 6.970069 44 H 3.265674 3.955736 4.074306 10.945478 4.121023 45 H 2.526178 4.182536 2.756109 9.189942 3.750476 46 H 5.640561 6.967672 3.005570 9.657184 6.670424 47 H 6.641360 7.925729 3.474134 10.553531 7.747654 48 H 6.090947 6.952284 4.187135 11.338847 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897325 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976791 2.526439 1.506924 2.481681 17 C 7.238811 4.809018 4.825396 3.916774 4.665152 18 C 6.685571 4.390989 4.275305 3.672912 4.351011 19 C 10.357012 8.948247 8.923168 8.919986 9.277802 20 C 7.390460 5.362308 5.285302 4.937234 5.489323 21 C 8.367577 6.395660 6.522419 6.143096 6.775307 22 C 9.239822 7.469641 7.586621 7.340314 7.892785 23 C 9.240833 7.658392 7.620767 7.538755 7.942770 24 C 8.365775 6.821854 6.596699 6.599957 6.885949 25 C 7.398152 5.630749 5.345496 5.240336 5.575132 26 C 3.312823 2.515549 1.525464 2.537308 2.998127 27 C 3.737125 3.583752 2.536300 3.621043 3.662778 28 C 4.395161 4.718871 3.806042 4.763717 4.652213 29 C 4.696285 5.076329 4.348338 5.118546 5.092276 30 C 4.360248 4.386169 3.844251 4.417104 4.634696 31 C 3.670222 3.103746 2.557294 3.122662 3.615287 32 H 3.131313 4.463666 5.222014 6.637350 7.638461 33 H 1.080377 2.860912 3.596845 4.875086 5.921849 34 H 4.398287 2.663170 1.930603 2.483081 3.078370 35 H 4.910995 2.738477 2.163866 1.091745 2.153379 36 H 8.161810 5.770152 5.884919 4.952566 5.661688 37 H 8.608429 6.547824 6.811020 6.305415 7.047641 38 H 10.071894 8.327692 8.545694 8.269214 8.869934 39 H 8.615438 7.278368 6.938654 7.076339 7.229021 40 H 6.857519 5.149436 4.634147 4.619149 4.804599 41 H 4.031761 3.830087 2.733258 3.865107 3.816629 42 H 5.526347 6.123267 5.431144 6.168451 6.055148 43 H 5.001494 5.062518 4.689727 5.088633 5.345510 44 H 2.721182 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737407 4.183100 46 H 6.078126 4.222279 2.783733 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289559 6.767928 27 C 4.877448 7.243602 6.562390 10.531969 7.378782 28 C 6.126999 8.530917 7.911047 11.867730 8.756123 29 C 6.576006 8.989270 8.554288 12.911495 9.549887 30 C 5.870041 8.218755 7.962996 12.723881 9.093441 31 C 4.531298 6.861280 6.611912 11.480061 7.764793 32 H 6.783700 7.981234 7.079297 8.876245 7.159757 33 H 5.740072 7.647940 7.230399 11.273098 8.084911 34 H 2.442189 4.191642 3.177042 7.095485 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742077 2.723901 4.581660 2.158265 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870687 4.631903 2.673273 3.401473 40 H 3.784257 4.022104 2.686750 4.590302 2.148010 41 H 4.899968 7.146119 6.291424 9.776882 6.921493 42 H 7.639189 10.054554 9.629837 13.929527 10.619715 43 H 6.510718 8.774863 8.659405 13.612244 9.864807 44 H 3.388137 5.161098 5.010923 9.859675 6.123437 45 H 2.569078 3.955571 3.546952 8.106605 4.479218 46 H 2.769365 4.791856 4.198416 8.597306 5.102278 47 H 2.685192 4.464864 4.392065 9.447366 5.587820 48 H 3.436920 5.698829 5.407263 10.257762 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071563 9.026780 7.926129 6.719320 27 C 8.703318 9.610427 9.367393 8.153335 7.070787 28 C 10.083425 10.991879 10.726397 9.491416 8.431886 29 C 10.839672 11.847080 11.707864 10.528284 9.388231 30 C 10.316892 11.423177 11.445987 10.361342 9.133646 31 C 8.963296 10.092324 10.174553 9.141124 7.882815 32 H 7.927671 8.366049 8.089303 7.331480 6.835867 33 H 9.088176 10.046040 10.105987 9.215069 8.166696 34 H 5.106406 5.996903 5.840257 4.727605 3.540172 35 H 6.797107 8.065536 8.393977 7.543050 6.170795 36 H 2.929197 4.246259 5.260319 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264947 9.057812 8.683163 7.416203 6.434550 42 H 11.916407 12.913088 12.745510 11.545514 10.426898 43 H 11.040929 12.199298 12.305706 11.267759 10.007579 44 H 7.077491 8.229749 8.540682 7.772441 6.543847 45 H 5.410117 6.503492 6.798494 6.086581 4.905024 46 H 6.455403 7.444998 7.325264 6.172140 4.940553 47 H 6.782293 7.941020 8.096708 7.135047 5.821104 48 H 7.837361 8.942385 8.944918 7.837931 6.554816 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615833 6.433764 7.194016 7.204624 33 H 3.163572 3.684474 4.089121 4.080293 3.605665 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762429 4.037161 4.988915 5.045923 4.093914 36 H 7.308985 8.319232 9.601307 10.029613 9.215255 37 H 8.331955 9.143312 10.509149 11.151453 10.504527 38 H 10.046884 10.631483 12.014673 12.839832 12.369448 39 H 8.150198 8.193487 9.479094 10.608562 10.582978 40 H 5.905615 6.140467 7.479545 8.485609 8.323467 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987089 4.919333 4.974351 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319661 3.649159 4.728186 5.434029 5.217850 47 H 4.008035 4.724402 5.634195 5.957530 5.405628 48 H 2.672064 3.194738 3.927612 4.237057 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469350 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019569 4.977580 0.000000 35 H 2.827615 7.126666 4.781729 3.484905 0.000000 36 H 7.860470 8.791800 8.575368 5.232223 5.211302 37 H 9.129067 8.388780 9.262180 5.634232 6.806498 38 H 11.023191 9.118666 10.880949 7.019127 8.931714 39 H 9.438516 7.378171 9.491162 5.013379 8.081849 40 H 7.131163 6.475515 7.588373 2.757653 5.632771 41 H 3.363394 5.280720 4.246655 3.182433 4.521077 42 H 3.383813 7.972755 4.844653 6.933304 6.052137 43 H 2.132468 7.990582 4.104383 6.554245 4.562395 44 H 2.799281 5.158583 2.679483 3.644376 2.562174 45 H 4.098632 4.601347 3.784794 2.558899 3.028507 46 H 4.242484 7.413632 6.256981 2.654890 3.060090 47 H 4.429262 8.595242 6.840410 3.883504 2.514429 48 H 3.070037 7.888277 5.749643 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708638 2.456096 0.000000 39 H 6.282626 4.951592 4.297980 0.000000 40 H 4.744288 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816219 10.101222 7.353716 5.458269 42 H 11.090892 12.233717 13.911023 11.584807 9.504033 43 H 9.722470 11.144726 13.113685 11.542252 9.239808 44 H 6.056764 7.088049 9.033713 8.287238 6.107861 45 H 4.864045 5.513202 7.319424 6.656475 4.598532 46 H 5.799453 6.885690 8.469032 6.399351 4.061701 47 H 5.351867 6.962876 8.869225 7.554694 5.163821 48 H 6.692005 8.110931 9.929667 8.105584 5.719768 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477813 5.973430 4.512981 0.000000 45 H 4.571465 7.186707 6.069031 1.770219 0.000000 46 H 3.490843 6.387826 6.051265 4.763355 4.411025 47 H 4.893582 6.870729 5.983910 4.909987 4.828807 48 H 3.557774 5.132190 4.545769 4.418212 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597311966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3153 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000030 0.000000580 0.000000269 2 9 0.000000325 0.000001063 0.000000671 3 9 -0.000000316 0.000000440 -0.000000032 4 8 -0.000000084 -0.000000071 -0.000000116 5 7 0.000000440 -0.000000255 0.000000313 6 7 0.000001076 -0.000000861 0.000000392 7 7 0.000000661 -0.000000607 0.000000703 8 7 -0.000000195 0.000000071 -0.000000272 9 7 -0.000000497 -0.000002010 -0.000001091 10 6 0.000000857 -0.000000498 0.000000025 11 6 0.000001137 0.000000343 0.000000496 12 6 0.000000356 0.000000142 0.000000351 13 6 0.000000083 0.000000121 0.000000318 14 6 -0.000000085 0.000000768 0.000000142 15 6 -0.000000640 0.000000774 -0.000000079 16 6 -0.000000171 0.000000389 -0.000000044 17 6 -0.000000097 0.000000254 0.000000026 18 6 -0.000000318 -0.000000167 0.000000094 19 6 -0.000000406 -0.000001738 -0.000000879 20 6 -0.000000254 -0.000000480 -0.000000388 21 6 -0.000000128 -0.000000743 -0.000000263 22 6 -0.000000287 -0.000001072 -0.000000518 23 6 -0.000000335 -0.000001304 -0.000000755 24 6 -0.000000468 -0.000001084 -0.000000757 25 6 -0.000000322 -0.000000705 -0.000000557 26 6 0.000000035 0.000000605 0.000000208 27 6 -0.000000018 0.000000346 -0.000000045 28 6 -0.000000187 0.000000633 0.000000063 29 6 0.000000013 0.000000934 0.000000382 30 6 0.000000219 0.000001096 0.000000493 31 6 0.000000098 0.000000983 0.000000325 32 1 0.000000863 -0.000001122 0.000000216 33 1 0.000000850 0.000000208 0.000000734 34 1 -0.000000181 -0.000000096 -0.000000170 35 1 0.000000012 0.000000918 0.000000309 36 1 -0.000000054 0.000000206 0.000000011 37 1 0.000000031 -0.000000573 -0.000000170 38 1 -0.000000106 -0.000001249 -0.000000507 39 1 -0.000000589 -0.000001261 -0.000000893 40 1 -0.000000470 -0.000000580 -0.000000560 41 1 -0.000000267 0.000000117 -0.000000101 42 1 -0.000000003 0.000001092 0.000000416 43 1 0.000000288 0.000001382 0.000000735 44 1 0.000000586 0.000000435 0.000000534 45 1 0.000000407 0.000000052 0.000000396 46 1 -0.000000655 0.000000537 -0.000000260 47 1 -0.000000662 0.000001012 -0.000000106 48 1 -0.000000573 0.000000972 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000601 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 0.000000093 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= 3.77D-11 DEPred=-1.07D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.03628904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22253 0.77747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.974725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926440 6.673215 2 9 0 -1.990503 10.818682 2.821761 3 9 0 2.366497 9.377840 -0.055837 4 8 0 1.084622 8.418785 4.468692 5 7 0 1.126019 11.196777 5.089679 6 7 0 2.141860 10.917917 5.937907 7 7 0 2.704260 12.620413 4.567917 8 7 0 -0.492099 7.381575 6.489921 9 7 0 3.768863 4.254752 11.990746 10 6 0 3.060106 11.794864 5.586281 11 6 0 1.482598 12.211076 4.283787 12 6 0 -0.101947 10.427919 5.115419 13 6 0 -0.055165 9.191389 4.179112 14 6 0 -1.350964 8.338840 4.373506 15 6 0 -1.368156 7.117334 3.443823 16 6 0 -1.477973 7.879390 5.803050 17 6 0 -2.193711 7.228989 8.033988 18 6 0 -0.874370 7.013044 7.765469 19 6 0 2.985220 4.722722 11.279110 20 6 0 0.121155 6.430268 8.682393 21 6 0 -0.114475 6.371687 10.060250 22 6 0 0.818120 5.810349 10.914306 23 6 0 2.013879 5.302224 10.397595 24 6 0 2.264542 5.362473 9.024183 25 6 0 1.322720 5.922985 8.178264 26 6 0 0.069156 9.649632 2.729422 27 6 0 1.178337 9.295790 1.965428 28 6 0 1.282412 9.735488 0.657634 29 6 0 0.319160 10.525745 0.057531 30 6 0 -0.792649 10.886026 0.808268 31 6 0 -0.894021 10.445754 2.114495 32 1 0 4.017910 11.846073 6.084921 33 1 0 0.829170 12.615851 3.524575 34 1 0 0.914574 7.975118 5.322579 35 1 0 -2.207732 8.973999 4.140206 36 1 0 -2.743965 7.003281 8.934618 37 1 0 -1.027625 6.782457 10.475262 38 1 0 0.628732 5.771021 11.980546 39 1 0 3.191950 4.968431 8.625192 40 1 0 1.511648 5.964405 7.112855 41 1 0 1.953738 8.678753 2.398041 42 1 0 0.439325 10.848504 -0.969361 43 1 0 -1.581457 11.502768 0.394736 44 1 0 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6.332022 9.531964 4.987426 5.952555 18 C 2.540095 6.337892 8.790239 4.084420 5.353973 19 C 8.187594 11.551853 12.269229 7.978405 9.147627 20 C 3.984893 7.619993 9.491386 4.757914 6.052847 21 C 4.699827 8.700056 10.841006 6.074040 7.037535 22 C 6.072424 9.922754 11.639094 6.958512 7.939439 23 C 6.758344 10.191155 11.225383 6.762274 7.981731 24 C 6.291582 9.292237 9.928763 5.611216 7.128511 25 C 4.977369 7.977307 8.990324 4.477346 6.114813 26 C 5.273267 2.370106 3.620679 2.360342 3.013541 27 C 6.427484 3.618570 2.346055 2.654101 3.657517 28 C 7.590124 4.070470 1.346178 4.036953 4.669351 29 C 7.835442 3.614045 2.349921 4.948086 5.140410 30 C 6.923295 2.343832 3.605760 4.796888 4.701950 31 C 5.609934 1.357046 4.059773 3.683188 3.673734 32 H 8.040569 6.914100 6.821162 4.791939 3.126520 33 H 6.811621 3.416771 5.066304 4.309522 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236980 35 H 2.847218 2.277793 6.220405 3.354960 4.117783 36 H 2.453749 7.245137 10.610544 6.050308 6.880824 37 H 4.423547 8.705994 11.364864 6.574043 7.288958 38 H 6.769142 10.780660 12.684775 7.977872 8.784656 39 H 7.115257 9.734633 9.771619 5.798471 7.453873 40 H 4.919224 7.364955 7.985766 3.632896 5.623138 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867060 4.503062 2.590631 5.991024 6.107766 43 H 7.359309 2.554553 4.506071 5.763337 5.428310 44 H 4.184217 2.295580 6.143229 3.359158 2.073842 45 H 3.537520 3.824179 6.767017 2.722670 2.043851 46 H 4.194062 4.642671 5.468908 2.622214 5.180117 47 H 3.433963 4.388665 6.570147 3.939312 5.960977 48 H 4.592922 3.472682 4.882121 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443891 6.430881 0.000000 9 N 9.147774 11.234592 7.628361 0.000000 10 C 1.317518 1.358390 5.736884 9.918306 0.000000 11 C 2.200682 1.319373 5.664851 11.310496 2.087643 12 C 2.439519 3.602997 3.364771 10.018048 3.476899 13 C 3.301693 4.418575 2.967520 10.000760 4.296873 14 C 4.615063 5.900383 2.476534 10.045633 5.733452 15 C 5.743265 6.937726 3.180568 10.374643 6.788145 16 C 4.728004 6.441578 1.300600 8.885655 5.997673 17 C 6.066211 8.066674 2.302805 7.749472 7.378420 18 C 5.261715 7.380617 1.381654 6.857168 6.564660 19 C 8.223148 10.367863 6.488265 1.157375 9.079048 20 C 5.635108 7.868878 2.467387 5.383664 6.855818 21 C 6.538576 8.783939 3.729574 4.825820 7.713963 22 C 7.252867 9.497955 4.874485 3.505066 8.320383 23 C 7.172252 9.381773 5.086604 2.591389 8.148479 24 C 6.356344 8.528151 4.254212 3.505784 7.336740 25 C 5.535299 7.732969 2.876031 4.827176 6.649500 26 C 4.024800 4.376000 4.427238 11.338636 4.659339 27 C 4.397756 4.489377 5.188989 11.516505 4.785081 28 C 5.478874 5.063078 6.534934 12.832003 5.629634 29 C 6.168861 5.515425 7.205524 13.915006 6.300041 30 C 5.909785 5.419542 6.682267 13.777845 6.204765 31 C 4.904894 4.867859 5.356780 12.554335 5.432174 32 H 2.098250 2.150949 6.358926 9.621275 1.081043 33 H 3.229598 2.145821 6.159275 12.256664 3.146701 34 H 3.247294 5.035003 1.921903 8.151842 4.388998 35 H 5.092101 6.132450 3.316681 10.937182 6.148050 36 H 6.940888 8.961217 3.345228 7.701380 8.237589 37 H 6.909070 9.105242 4.065547 5.629589 8.107768 38 H 8.080445 10.303838 5.830704 3.487061 9.115092 39 H 6.612154 8.674801 4.894371 3.488426 7.473457 40 H 5.129810 7.225060 2.532078 5.640190 6.222733 41 H 4.192839 4.561615 4.940473 10.718510 4.593373 42 H 7.114337 6.239474 8.278166 14.917364 7.123238 43 H 6.703125 6.085387 7.437890 14.684247 6.970048 44 H 3.265678 3.955730 4.074296 10.945465 4.121022 45 H 2.526186 4.182535 2.756102 9.189928 3.750481 46 H 5.640557 6.967686 3.005575 9.657195 6.670428 47 H 6.641359 7.925735 3.474138 10.553541 7.747657 48 H 6.090939 6.952290 4.187139 11.338856 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390307 1.551730 0.000000 14 C 4.799098 2.544549 1.563242 0.000000 15 C 5.897334 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976791 2.526440 1.506924 2.481681 17 C 7.238816 4.809021 4.825398 3.916774 4.665150 18 C 6.685577 4.390988 4.275305 3.672913 4.351014 19 C 10.357021 8.948239 8.923167 8.919987 9.277811 20 C 7.390467 5.362303 5.285302 4.937235 5.489328 21 C 8.367595 6.395666 6.522425 6.143098 6.775309 22 C 9.239839 7.469643 7.586626 7.340317 7.892789 23 C 9.240841 7.658385 7.620766 7.538756 7.942778 24 C 8.365773 6.821837 6.596692 6.599957 6.885960 25 C 7.398149 5.630731 5.345489 5.240336 5.575142 26 C 3.312833 2.515549 1.525465 2.537308 2.998128 27 C 3.737145 3.583753 2.536300 3.621044 3.662779 28 C 4.395178 4.718872 3.806042 4.763717 4.652213 29 C 4.696292 5.076330 4.348339 5.118545 5.092276 30 C 4.360245 4.386169 3.844252 4.417103 4.634696 31 C 3.670219 3.103747 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222011 6.637352 7.638461 33 H 1.080377 2.860911 3.596861 4.875089 5.921862 34 H 4.398304 2.663168 1.930602 2.483082 3.078372 35 H 4.910989 2.738476 2.163866 1.091745 2.153379 36 H 8.161813 5.770155 5.884922 4.952566 5.661686 37 H 8.608455 6.547839 6.811031 6.305419 7.047640 38 H 10.071917 8.327699 8.545702 8.269217 8.869936 39 H 8.615428 7.278344 6.938643 7.076338 7.229034 40 H 6.857505 5.149408 4.634132 4.619148 4.804614 41 H 4.031788 3.830087 2.733258 3.865108 3.816630 42 H 5.526353 6.123268 5.431144 6.168450 6.055148 43 H 5.001485 5.062518 4.689727 5.088633 5.345509 44 H 2.721173 1.089682 2.184855 2.813642 4.225609 45 H 3.297895 1.089290 2.176761 2.737409 4.183102 46 H 6.078141 4.222278 2.783732 2.169244 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883811 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762256 10.289559 6.767929 27 C 4.877449 7.243604 6.562393 10.531973 7.378785 28 C 6.126999 8.530918 7.911050 11.867735 8.756126 29 C 6.576006 8.989270 8.554290 12.911498 9.549889 30 C 5.870041 8.218755 7.962997 12.723882 9.093441 31 C 4.531298 6.861281 6.611912 11.480060 7.764792 32 H 6.783713 7.981264 7.079322 8.876271 7.159784 33 H 5.740071 7.647935 7.230399 11.273104 8.084913 34 H 2.442191 4.191645 3.177045 7.095486 3.782120 35 H 2.120322 4.266942 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899970 7.146121 6.291427 9.776888 6.921497 42 H 7.639190 10.054555 9.629839 13.929531 10.619718 43 H 6.510717 8.774863 8.659405 13.612244 9.864806 44 H 3.388130 5.161093 5.010915 9.859662 6.123427 45 H 2.569080 3.955576 3.546950 8.106591 4.479210 46 H 2.769365 4.791856 4.198420 8.597317 5.102285 47 H 2.685191 4.464861 4.392067 9.447375 5.587825 48 H 3.436920 5.698827 5.407265 10.257771 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026781 7.926125 6.719315 27 C 8.703326 9.610435 9.367397 8.153333 7.070785 28 C 10.083434 10.991887 10.726402 9.491416 8.431884 29 C 10.839678 11.847087 11.707867 10.528282 9.388228 30 C 10.316897 11.423182 11.445988 10.361338 9.133642 31 C 8.963300 10.092328 10.174553 9.141119 7.882809 32 H 7.927721 8.366097 8.089330 7.331482 6.835869 33 H 9.088185 10.046049 10.105992 9.215068 8.166693 34 H 5.106414 5.996911 5.840258 4.727600 3.540165 35 H 6.797108 8.065537 8.393976 7.543049 6.170793 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057822 8.683169 7.416203 6.434549 42 H 11.916414 12.913095 12.745514 11.545513 10.426896 43 H 11.040933 12.199301 12.305705 11.267754 10.007574 44 H 7.077490 8.229745 8.540670 7.772421 6.543826 45 H 5.410121 6.503492 6.798482 6.086558 4.905000 46 H 6.455406 7.445004 7.325274 6.172154 4.940567 47 H 6.782292 7.941022 8.096717 7.135062 5.821118 48 H 7.837364 8.942389 8.944925 7.837941 6.554825 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628178 5.615812 6.433737 7.193987 7.204599 33 H 3.163597 3.684516 4.089165 4.080324 3.605678 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308986 8.319234 9.601308 10.029614 9.215255 37 H 8.331966 9.143325 10.509161 11.151464 10.504536 38 H 10.046892 10.631494 12.014684 12.839841 12.369455 39 H 8.150189 8.193482 9.479090 10.608557 10.582971 40 H 5.905605 6.140459 7.479538 8.485602 8.323459 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987092 4.919337 4.974356 4.039230 45 H 3.460954 4.488624 5.708051 6.128962 5.423104 46 H 3.319661 3.649160 4.728186 5.434029 5.217849 47 H 4.008035 4.724403 5.634195 5.957530 5.405628 48 H 2.672065 3.194739 3.927613 4.237057 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469332 0.000000 33 H 3.109186 4.161249 0.000000 34 H 4.434734 5.019577 4.977601 0.000000 35 H 2.827614 7.126664 4.781722 3.484905 0.000000 36 H 7.860470 8.791835 8.575360 5.232227 5.211302 37 H 9.129076 8.388845 9.262194 5.634245 6.806500 38 H 11.023198 9.118727 10.880962 7.019137 8.931715 39 H 9.438507 7.378154 9.491157 5.013369 8.081846 40 H 7.131153 6.475494 7.588364 2.757636 5.632769 41 H 3.363394 5.280702 4.246702 3.182434 4.521077 42 H 3.383813 7.972723 4.844683 6.933305 6.052136 43 H 2.132467 7.990556 4.104384 6.554245 4.562394 44 H 2.799284 5.158584 2.679469 3.644372 2.562168 45 H 4.098634 4.601353 3.784787 2.558894 3.028510 46 H 4.242484 7.413633 6.257003 2.654892 3.060090 47 H 4.429262 8.595244 6.840418 3.883506 2.514430 48 H 3.070037 7.888271 5.749660 3.755762 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816233 10.101235 7.353712 5.458260 42 H 11.090892 12.233727 13.911032 11.584803 9.504027 43 H 9.722469 11.144733 13.113690 11.542244 9.239800 44 H 6.056759 7.088056 9.033714 8.287212 6.107833 45 H 4.864052 5.513218 7.319429 6.656444 4.598498 46 H 5.799451 6.885690 8.469036 6.399368 4.061720 47 H 5.351863 6.962870 8.869224 7.554712 5.163842 48 H 6.692002 8.110932 9.929670 8.105597 5.719781 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973435 4.512984 0.000000 45 H 4.571463 7.186708 6.069034 1.770219 0.000000 46 H 3.490844 6.387826 6.051265 4.763351 4.411024 47 H 4.893583 6.870729 5.983909 4.909982 4.828809 48 H 3.557775 5.132191 4.545769 4.418209 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593480876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3445 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2808 2689. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000639 0.000000201 2 9 0.000000343 0.000001048 0.000000613 3 9 -0.000000290 0.000000448 -0.000000052 4 8 -0.000000137 -0.000000009 -0.000000051 5 7 0.000000765 -0.000000136 0.000000391 6 7 0.000000427 -0.000000254 0.000000317 7 7 0.000001077 -0.000000404 0.000000287 8 7 -0.000000242 0.000000020 -0.000000096 9 7 -0.000000477 -0.000002032 -0.000001080 10 6 0.000000887 -0.000000898 0.000000498 11 6 0.000000699 -0.000000347 0.000000532 12 6 0.000000556 0.000000219 0.000000387 13 6 0.000000061 0.000000369 0.000000133 14 6 -0.000000149 0.000000631 0.000000126 15 6 -0.000000557 0.000000800 -0.000000080 16 6 -0.000000123 0.000000403 0.000000059 17 6 -0.000000108 0.000000211 0.000000048 18 6 -0.000000120 -0.000000077 -0.000000234 19 6 -0.000000457 -0.000001689 -0.000000932 20 6 -0.000000250 -0.000000512 -0.000000308 21 6 -0.000000103 -0.000000652 -0.000000356 22 6 -0.000000131 -0.000001059 -0.000000522 23 6 -0.000000374 -0.000001294 -0.000000714 24 6 -0.000000511 -0.000001156 -0.000000739 25 6 -0.000000407 -0.000000778 -0.000000548 26 6 0.000000022 0.000000549 0.000000197 27 6 -0.000000158 0.000000411 0.000000073 28 6 -0.000000131 0.000000575 0.000000158 29 6 -0.000000005 0.000000968 0.000000322 30 6 0.000000150 0.000001100 0.000000532 31 6 0.000000214 0.000000868 0.000000490 32 1 0.000000936 -0.000001008 0.000000254 33 1 0.000000930 0.000000179 0.000000612 34 1 -0.000000149 -0.000000129 -0.000000161 35 1 -0.000000015 0.000000882 0.000000315 36 1 -0.000000063 0.000000184 0.000000034 37 1 0.000000045 -0.000000488 -0.000000166 38 1 -0.000000071 -0.000001178 -0.000000502 39 1 -0.000000634 -0.000001332 -0.000000895 40 1 -0.000000522 -0.000000630 -0.000000561 41 1 -0.000000251 0.000000135 -0.000000131 42 1 -0.000000008 0.000001099 0.000000392 43 1 0.000000279 0.000001377 0.000000699 44 1 0.000000591 0.000000421 0.000000564 45 1 0.000000463 0.000000035 0.000000310 46 1 -0.000000696 0.000000533 -0.000000278 47 1 -0.000000692 0.000000985 -0.000000108 48 1 -0.000000572 0.000000971 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000099 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.46D-11 DEPred=-4.97D-11 R= 4.94D-01 Trust test= 4.94D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.57397461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48443 0.51557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 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-0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D100 0.00423 0.00000 -0.00000 0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 -0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 -0.00000 0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.164656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926449 6.673219 2 9 0 -1.990508 10.818676 2.821756 3 9 0 2.366502 9.377844 -0.055833 4 8 0 1.084622 8.418792 4.468696 5 7 0 1.126013 11.196781 5.089681 6 7 0 2.141846 10.917928 5.937921 7 7 0 2.704261 12.620410 4.567918 8 7 0 -0.492099 7.381575 6.489921 9 7 0 3.768864 4.254741 11.990737 10 6 0 3.060096 11.794871 5.586294 11 6 0 1.482601 12.211071 4.283781 12 6 0 -0.101954 10.427924 5.115417 13 6 0 -0.055166 9.191392 4.179112 14 6 0 -1.350964 8.338839 4.373506 15 6 0 -1.368150 7.117332 3.443825 16 6 0 -1.477973 7.879392 5.803050 17 6 0 -2.193709 7.228998 8.033992 18 6 0 -0.874368 7.013048 7.765469 19 6 0 2.985221 4.722713 11.279104 20 6 0 0.121156 6.430268 8.682392 21 6 0 -0.114468 6.371697 10.060251 22 6 0 0.818128 5.810356 10.914305 23 6 0 2.013880 5.302218 10.397590 24 6 0 2.264536 5.362458 9.024176 25 6 0 1.322715 5.922973 8.178260 26 6 0 0.069156 9.649632 2.729422 27 6 0 1.178338 9.295793 1.965430 28 6 0 1.282414 9.735489 0.657636 29 6 0 0.319161 10.525743 0.057531 30 6 0 -0.792650 10.886022 0.808264 31 6 0 -0.894023 10.445751 2.114492 32 1 0 4.017896 11.846083 6.084943 33 1 0 0.829181 12.615839 3.524559 34 1 0 0.914573 7.975123 5.322581 35 1 0 -2.207733 8.973996 4.140203 36 1 0 -2.743960 7.003293 8.934624 37 1 0 -1.027611 6.782476 10.475265 38 1 0 0.628745 5.771034 11.980546 39 1 0 3.191939 4.968406 8.625184 40 1 0 1.511638 5.964386 7.112850 41 1 0 1.953740 8.678759 2.398045 42 1 0 0.439328 10.848501 -0.969362 43 1 0 -1.581460 11.502761 0.394731 44 1 0 -0.929556 11.081278 4.840446 45 1 0 -0.240732 10.104604 6.146318 46 1 0 -0.485594 6.499239 3.616788 47 1 0 -2.258751 6.512941 3.627401 48 1 0 -1.376600 7.427119 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481297 3.872874 5.596754 2.846851 0.000000 6 N 5.975050 5.176551 6.192529 3.085778 1.352474 7 N 7.665005 5.323174 5.657508 4.504073 2.188566 8 N 2.551392 5.245411 7.416440 2.765360 4.374330 9 N 9.342163 12.661984 13.165587 9.006974 10.139091 10 C 7.252811 5.839883 6.177110 4.068099 2.084469 11 C 6.630483 4.017308 5.257443 3.817586 1.343656 12 C 4.117656 2.996699 5.825613 2.421326 1.449037 13 C 4.045110 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849176 15 C 3.697957 3.804504 5.595101 2.959772 5.056837 16 C 1.734686 4.217843 7.166021 2.939106 4.277232 17 C 1.718449 6.332021 9.531964 4.987424 5.952548 18 C 2.540095 6.337893 8.790238 4.084418 5.353970 19 C 8.187594 11.551856 12.269224 7.978404 9.147632 20 C 3.984893 7.619994 9.491384 4.757912 6.052847 21 C 4.699828 8.700056 10.841001 6.074035 7.037528 22 C 6.072425 9.922755 11.639088 6.958507 7.939434 23 C 6.758344 10.191158 11.225379 6.762273 7.981734 24 C 6.291582 9.292241 9.928761 5.611219 7.128522 25 C 4.977368 7.977311 8.990323 4.477350 6.114823 26 C 5.273266 2.370106 3.620679 2.360342 3.013542 27 C 6.427483 3.618570 2.346055 2.654101 3.657517 28 C 7.590124 4.070470 1.346178 4.036953 4.669353 29 C 7.835442 3.614045 2.349921 4.948086 5.140412 30 C 6.923294 2.343832 3.605760 4.796888 4.701953 31 C 5.609932 1.357046 4.059773 3.683189 3.673737 32 H 8.040554 6.914107 6.821176 4.791939 3.126520 33 H 6.811620 3.416778 5.066278 4.309507 2.133411 34 H 4.120412 4.772779 5.744830 0.977179 3.236979 35 H 2.847218 2.277792 6.220405 3.354960 4.117784 36 H 2.453750 7.245136 10.610543 6.050305 6.880816 37 H 4.423549 8.705991 11.364857 6.574034 7.288944 38 H 6.769143 10.780660 12.684767 7.977865 8.784648 39 H 7.115257 9.734639 9.771619 5.798477 7.453891 40 H 4.919223 7.364961 7.985769 3.632905 5.623156 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867060 4.503062 2.590630 5.991024 6.107768 43 H 7.359308 2.554553 4.506071 5.763337 5.428313 44 H 4.184214 2.295580 6.143226 3.359158 2.073842 45 H 3.537510 3.824177 6.767017 2.722671 2.043851 46 H 4.194067 4.642670 5.468909 2.622214 5.180115 47 H 3.433972 4.388664 6.570148 3.939313 5.960977 48 H 4.592927 3.472681 4.882122 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443891 6.430879 0.000000 9 N 9.147778 11.234591 7.628360 0.000000 10 C 1.317518 1.358390 5.736882 9.918307 0.000000 11 C 2.200682 1.319373 5.664850 11.310498 2.087643 12 C 2.439519 3.602997 3.364776 10.018056 3.476899 13 C 3.301696 4.418572 2.967521 10.000761 4.296874 14 C 4.615064 5.900381 2.476533 10.045631 5.733451 15 C 5.743267 6.937722 3.180564 10.374635 6.788145 16 C 4.727999 6.441574 1.300600 8.885655 5.997669 17 C 6.066197 8.066665 2.302805 7.749472 7.378406 18 C 5.261708 7.380612 1.381654 6.857168 6.564651 19 C 8.223151 10.367862 6.488264 1.157375 9.079048 20 C 5.635104 7.868874 2.467387 5.383664 6.855811 21 C 6.538561 8.783926 3.729574 4.825820 7.713946 22 C 7.252856 9.497945 4.874484 3.505066 8.320369 23 C 7.172254 9.381771 5.086603 2.591389 8.148477 24 C 6.356357 8.528157 4.254213 3.505784 7.336749 25 C 5.535311 7.732974 2.876031 4.827176 6.649508 26 C 4.024808 4.375999 4.427238 11.338636 4.659344 27 C 4.397766 4.489372 5.188989 11.516502 4.785087 28 C 5.478886 5.063074 6.534933 12.832000 5.629643 29 C 6.168872 5.515426 7.205524 13.915004 6.300051 30 C 5.909793 5.419547 6.682267 13.777845 6.204775 31 C 4.904902 4.867863 5.356780 12.554336 5.432182 32 H 2.098250 2.150949 6.358923 9.621274 1.081043 33 H 3.229598 2.145820 6.159275 12.256667 3.146701 34 H 3.247298 5.034996 1.921902 8.151842 4.388996 35 H 5.092101 6.132451 3.316681 10.937182 6.148051 36 H 6.940871 8.961207 3.345228 7.701380 8.237572 37 H 6.909046 9.105223 4.065546 5.629589 8.107742 38 H 8.080428 10.303823 5.830704 3.487061 9.115072 39 H 6.612178 8.674814 4.894371 3.488425 7.473477 40 H 5.129835 7.225073 2.532079 5.640190 6.222753 41 H 4.192849 4.561605 4.940471 10.718505 4.593376 42 H 7.114348 6.239476 8.278166 14.917361 7.123249 43 H 6.703133 6.085395 7.437891 14.684248 6.970057 44 H 3.265676 3.955732 4.074303 10.945475 4.121022 45 H 2.526183 4.182536 2.756109 9.189940 3.750479 46 H 5.640560 6.967679 3.005570 9.657184 6.670426 47 H 6.641360 7.925732 3.474133 10.553531 7.747656 48 H 6.090944 6.952287 4.187135 11.338848 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976791 2.526439 1.506924 2.481681 17 C 7.238811 4.809017 4.825396 3.916775 4.665152 18 C 6.685574 4.390989 4.275305 3.672912 4.351012 19 C 10.357023 8.948246 8.923168 8.919986 9.277803 20 C 7.390466 5.362308 5.285302 4.937234 5.489324 21 C 8.367588 6.395664 6.522422 6.143097 6.775307 22 C 9.239833 7.469644 7.586624 7.340316 7.892785 23 C 9.240842 7.658392 7.620767 7.538755 7.942771 24 C 8.365780 6.821849 6.596696 6.599956 6.885951 25 C 7.398155 5.630743 5.345493 5.240336 5.575134 26 C 3.312828 2.515549 1.525465 2.537308 2.998128 27 C 3.737134 3.583752 2.536301 3.621044 3.662779 28 C 4.395169 4.718871 3.806042 4.763717 4.652214 29 C 4.696288 5.076329 4.348339 5.118546 5.092276 30 C 4.360245 4.386169 3.844252 4.417103 4.634696 31 C 3.670220 3.103747 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222013 6.637352 7.638461 33 H 1.080377 2.860911 3.596853 4.875087 5.921855 34 H 4.398297 2.663170 1.930602 2.483081 3.078369 35 H 4.910991 2.738476 2.163866 1.091745 2.153379 36 H 8.161808 5.770151 5.884919 4.952567 5.661689 37 H 8.608442 6.547832 6.811025 6.305417 7.047641 38 H 10.071908 8.327697 8.545698 8.269216 8.869933 39 H 8.615440 7.278360 6.938649 7.076338 7.229023 40 H 6.857518 5.149426 4.634140 4.619147 4.804602 41 H 4.031774 3.830087 2.733258 3.865108 3.816631 42 H 5.526349 6.123267 5.431144 6.168451 6.055149 43 H 5.001488 5.062518 4.689727 5.088633 5.345509 44 H 2.721177 1.089682 2.184855 2.813644 4.225611 45 H 3.297897 1.089290 2.176761 2.737408 4.183101 46 H 6.078133 4.222278 2.783732 2.169244 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762256 10.289559 6.767929 27 C 4.877449 7.243603 6.562392 10.531970 7.378783 28 C 6.126999 8.530917 7.911049 11.867731 8.756124 29 C 6.576006 8.989270 8.554289 12.911496 9.549888 30 C 5.870041 8.218755 7.962996 12.723882 9.093441 31 C 4.531298 6.861280 6.611912 11.480061 7.764793 32 H 6.783707 7.981247 7.079312 8.876268 7.159775 33 H 5.740071 7.647935 7.230399 11.273106 8.084914 34 H 2.442190 4.191642 3.177043 7.095485 3.782118 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686751 4.590302 2.148011 41 H 4.899970 7.146120 6.291425 9.776883 6.921495 42 H 7.639190 10.054554 9.629838 13.929529 10.619716 43 H 6.510717 8.774862 8.659405 13.612244 9.864807 44 H 3.388133 5.161093 5.010919 9.859673 6.123434 45 H 2.569079 3.955571 3.546952 8.106603 4.479216 46 H 2.769365 4.791857 4.198417 8.597307 5.102279 47 H 2.685191 4.464865 4.392065 9.447366 5.587820 48 H 3.436920 5.698829 5.407264 10.257763 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071566 9.026780 7.926127 6.719318 27 C 8.703322 9.610430 9.367395 8.153334 7.070786 28 C 10.083429 10.991882 10.726399 9.491415 8.431885 29 C 10.839675 11.847083 11.707865 10.528283 9.388229 30 C 10.316895 11.423180 11.445988 10.361340 9.133644 31 C 8.963298 10.092326 10.174554 9.141122 7.882812 32 H 7.927699 8.366078 8.089325 7.331491 6.835877 33 H 9.088182 10.046047 10.105994 9.215074 8.166698 34 H 5.106409 5.996906 5.840257 4.727603 3.540169 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264951 9.057816 8.683165 7.416203 6.434549 42 H 11.916410 12.913091 12.745512 11.545513 10.426897 43 H 11.040932 12.199300 12.305706 11.267757 10.007576 44 H 7.077492 8.229750 8.540679 7.772434 6.543839 45 H 5.410121 6.503495 6.798492 6.086574 4.905016 46 H 6.455402 7.444998 7.325265 6.172142 4.940556 47 H 6.782291 7.941019 8.096708 7.135049 5.821106 48 H 7.837362 8.942385 8.944919 7.837933 6.554817 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628185 5.615822 6.433749 7.194000 7.204610 33 H 3.163584 3.684494 4.089142 4.080307 3.605670 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308985 8.319233 9.601308 10.029613 9.215254 37 H 8.331960 9.143318 10.509155 11.151459 10.504532 38 H 10.046888 10.631487 12.014678 12.839836 12.369452 39 H 8.150194 8.193484 9.479092 10.608559 10.582975 40 H 5.905610 6.140463 7.479542 8.485606 8.323463 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919335 4.974353 4.039227 45 H 3.460954 4.488625 5.708051 6.128961 5.423103 46 H 3.319660 3.649160 4.728186 5.434029 5.217849 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672065 3.194740 3.927614 4.237058 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469341 0.000000 33 H 3.109181 4.161249 0.000000 34 H 4.434734 5.019576 4.977592 0.000000 35 H 2.827614 7.126665 4.781724 3.484904 0.000000 36 H 7.860469 8.791815 8.575361 5.232224 5.211303 37 H 9.129072 8.388813 9.262187 5.634238 6.806500 38 H 11.023195 9.118701 10.880958 7.019131 8.931716 39 H 9.438512 7.378176 9.491166 5.013375 8.081847 40 H 7.131158 6.475515 7.588373 2.757646 5.632770 41 H 3.363394 5.280710 4.246677 3.182434 4.521077 42 H 3.383813 7.972738 4.844667 6.933305 6.052137 43 H 2.132467 7.990568 4.104382 6.554245 4.562394 44 H 2.799282 5.158583 2.679475 3.644375 2.562170 45 H 4.098633 4.601351 3.784790 2.558898 3.028508 46 H 4.242483 7.413633 6.256991 2.654889 3.060090 47 H 4.429262 8.595244 6.840414 3.883503 2.514430 48 H 3.070037 7.888275 5.749651 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316936 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950894 2.470333 0.000000 41 H 8.222070 8.816225 10.101228 7.353714 5.458265 42 H 11.090892 12.233722 13.911027 11.584804 9.504029 43 H 9.722468 11.144730 13.113688 11.542248 9.239804 44 H 6.056758 7.088054 9.033716 8.287229 6.107850 45 H 4.864045 5.513211 7.319429 6.656465 4.598520 46 H 5.799454 6.885689 8.469031 6.399354 4.061705 47 H 5.351868 6.962873 8.869222 7.554697 5.163826 48 H 6.692005 8.110932 9.929667 8.105586 5.719771 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973432 4.512982 0.000000 45 H 4.571465 7.186708 6.069032 1.770219 0.000000 46 H 3.490844 6.387827 6.051265 4.763352 4.411024 47 H 4.893584 6.870730 5.983910 4.909984 4.828808 48 H 3.557776 5.132191 4.545769 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594880667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 1522. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000095 0.000000618 0.000000209 2 9 0.000000345 0.000001075 0.000000635 3 9 -0.000000299 0.000000426 -0.000000053 4 8 -0.000000125 -0.000000019 -0.000000123 5 7 0.000000601 -0.000000227 0.000000445 6 7 0.000000704 -0.000000595 0.000000162 7 7 0.000001038 -0.000000471 0.000000559 8 7 -0.000000189 0.000000096 -0.000000086 9 7 -0.000000482 -0.000002014 -0.000001063 10 6 0.000000860 -0.000000677 0.000000257 11 6 0.000000823 -0.000000020 0.000000585 12 6 0.000000451 0.000000205 0.000000364 13 6 0.000000053 0.000000305 0.000000157 14 6 -0.000000140 0.000000652 0.000000114 15 6 -0.000000558 0.000000778 -0.000000088 16 6 -0.000000080 0.000000382 0.000000092 17 6 -0.000000056 0.000000161 -0.000000024 18 6 -0.000000169 -0.000000094 -0.000000137 19 6 -0.000000392 -0.000001734 -0.000000894 20 6 -0.000000235 -0.000000506 -0.000000376 21 6 -0.000000127 -0.000000724 -0.000000357 22 6 -0.000000234 -0.000001084 -0.000000498 23 6 -0.000000370 -0.000001284 -0.000000738 24 6 -0.000000451 -0.000001092 -0.000000770 25 6 -0.000000441 -0.000000684 -0.000000538 26 6 0.000000027 0.000000562 0.000000218 27 6 -0.000000152 0.000000391 0.000000062 28 6 -0.000000155 0.000000605 0.000000119 29 6 0.000000006 0.000000944 0.000000363 30 6 0.000000174 0.000001118 0.000000521 31 6 0.000000201 0.000000889 0.000000445 32 1 0.000000914 -0.000001081 0.000000220 33 1 0.000000833 0.000000232 0.000000665 34 1 -0.000000155 -0.000000138 -0.000000129 35 1 -0.000000004 0.000000889 0.000000326 36 1 -0.000000077 0.000000179 0.000000020 37 1 0.000000013 -0.000000559 -0.000000176 38 1 -0.000000100 -0.000001244 -0.000000514 39 1 -0.000000600 -0.000001262 -0.000000887 40 1 -0.000000490 -0.000000576 -0.000000548 41 1 -0.000000256 0.000000102 -0.000000131 42 1 -0.000000008 0.000001100 0.000000394 43 1 0.000000294 0.000001392 0.000000707 44 1 0.000000609 0.000000433 0.000000571 45 1 0.000000470 0.000000038 0.000000326 46 1 -0.000000701 0.000000538 -0.000000275 47 1 -0.000000697 0.000000992 -0.000000105 48 1 -0.000000577 0.000000985 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000593 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 0.000000064 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= -5.14D-11 DEPred=-3.16D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.12209305D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65500 0.34500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 -0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 -0.00000 0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 -0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 -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 0.000016 0.000004 NO Predicted change in Energy=-1.473556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926422 6.673209 2 9 0 -1.990506 10.818686 2.821762 3 9 0 2.366492 9.377841 -0.055839 4 8 0 1.084618 8.418785 4.468691 5 7 0 1.126022 11.196770 5.089684 6 7 0 2.141851 10.917910 5.937927 7 7 0 2.704281 12.620386 4.567923 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768874 4.254777 11.990747 10 6 0 3.060108 11.794846 5.586301 11 6 0 1.482618 12.211056 4.283785 12 6 0 -0.101950 10.427920 5.115418 13 6 0 -0.055169 9.191389 4.179111 14 6 0 -1.350969 8.338841 4.373505 15 6 0 -1.368163 7.117338 3.443819 16 6 0 -1.477976 7.879388 5.803047 17 6 0 -2.193716 7.228973 8.033982 18 6 0 -0.874371 7.013040 7.765465 19 6 0 2.985229 4.722741 11.279111 20 6 0 0.121156 6.430269 8.682391 21 6 0 -0.114475 6.371689 10.060248 22 6 0 0.818123 5.810357 10.914304 23 6 0 2.013885 5.302237 10.397594 24 6 0 2.264548 5.362486 9.024182 25 6 0 1.322723 5.922993 8.178263 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178332 9.295791 1.965427 28 6 0 1.282408 9.735489 0.657634 29 6 0 0.319157 10.525749 0.057532 30 6 0 -0.792651 10.886032 0.808269 31 6 0 -0.894024 10.445758 2.114495 32 1 0 4.017908 11.846052 6.084951 33 1 0 0.829202 12.615828 3.524561 34 1 0 0.914571 7.975120 5.322578 35 1 0 -2.207736 8.974002 4.140208 36 1 0 -2.743970 7.003256 8.934609 37 1 0 -1.027627 6.782454 10.475259 38 1 0 0.628735 5.771028 11.980545 39 1 0 3.191958 4.968448 8.625193 40 1 0 1.511652 5.964412 7.112854 41 1 0 1.953732 8.678751 2.398039 42 1 0 0.439323 10.848510 -0.969360 43 1 0 -1.581458 11.502776 0.394738 44 1 0 -0.929548 11.081280 4.840448 45 1 0 -0.240730 10.104598 6.146319 46 1 0 -0.485608 6.499241 3.616776 47 1 0 -2.258765 6.512950 3.627395 48 1 0 -1.376616 7.427130 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916682 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234180 4.799412 0.000000 5 N 5.481316 3.872875 5.596756 2.846849 0.000000 6 N 5.975064 5.176553 6.192536 3.085778 1.352474 7 N 7.665025 5.323178 5.657507 4.504066 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374319 9 N 9.342164 12.661976 13.165587 9.006971 10.139063 10 C 7.252827 5.839886 6.177116 4.068096 2.084469 11 C 6.630504 4.017312 5.257440 3.817580 1.343656 12 C 4.117674 2.996698 5.825613 2.421326 1.449036 13 C 4.045117 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697945 3.804503 5.595099 2.959774 5.056837 16 C 1.734686 4.217846 7.166020 2.939106 4.277233 17 C 1.718449 6.332028 9.531963 4.987427 5.952559 18 C 2.540095 6.337894 8.790237 4.084419 5.353968 19 C 8.187594 11.551850 12.269225 7.978401 9.147606 20 C 3.984893 7.619993 9.491384 4.757911 6.052836 21 C 4.699827 8.700055 10.841004 6.074038 7.037524 22 C 6.072424 9.922752 11.639091 6.958509 7.939424 23 C 6.758344 10.191152 11.225379 6.762271 7.981712 24 C 6.291582 9.292235 9.928759 5.611212 7.128491 25 C 4.977368 7.977306 8.990320 4.477343 6.114796 26 C 5.273271 2.370106 3.620679 2.360342 3.013543 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669354 29 C 7.835445 3.614045 2.349921 4.948085 5.140414 30 C 6.923300 2.343832 3.605760 4.796888 4.701955 31 C 5.609940 1.357046 4.059773 3.683188 3.673739 32 H 8.040569 6.914110 6.821184 4.791936 3.126520 33 H 6.811642 3.416782 5.066269 4.309500 2.133410 34 H 4.120416 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277795 6.220406 3.354960 4.117784 36 H 2.453749 7.245144 10.610543 6.050308 6.880831 37 H 4.423548 8.705993 11.364862 6.574041 7.288950 38 H 6.769142 10.780658 12.684771 7.977869 8.784641 39 H 7.115257 9.734630 9.771614 5.798467 7.453852 40 H 4.919224 7.364955 7.985763 3.632892 5.623122 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867063 4.503062 2.590631 5.991023 6.107771 43 H 7.359315 2.554553 4.506071 5.763337 5.428316 44 H 4.184238 2.295579 6.143225 3.359158 2.073843 45 H 3.537530 3.824175 6.767018 2.722673 2.043850 46 H 4.194055 4.642669 5.468904 2.622216 5.180115 47 H 3.433952 4.388664 6.570146 3.939314 5.960977 48 H 4.592915 3.472679 4.882121 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430865 0.000000 9 N 9.147742 11.234549 7.628361 0.000000 10 C 1.317518 1.358390 5.736867 9.918262 0.000000 11 C 2.200682 1.319373 5.664839 11.310465 2.087643 12 C 2.439519 3.602997 3.364769 10.018040 3.476899 13 C 3.301697 4.418570 2.967518 10.000755 4.296873 14 C 4.615062 5.900380 2.476534 10.045633 5.733450 15 C 5.743268 6.937720 3.180573 10.374651 6.788144 16 C 4.727998 6.441574 1.300600 8.885655 5.997667 17 C 6.066205 8.066677 2.302805 7.749472 7.378415 18 C 5.261702 7.380607 1.381654 6.857168 6.564644 19 C 8.223117 10.367824 6.488265 1.157375 9.079007 20 C 5.635088 7.868858 2.467387 5.383664 6.855793 21 C 6.538553 8.783919 3.729574 4.825820 7.713937 22 C 7.252841 9.497929 4.874484 3.505066 8.320351 23 C 7.172224 9.381738 5.086604 2.591389 8.148441 24 C 6.356317 8.528114 4.254213 3.505784 7.336702 25 C 5.535276 7.732938 2.876032 4.827176 6.649469 26 C 4.024811 4.375999 4.427237 11.338631 4.659347 27 C 4.397771 4.489370 5.188987 11.516500 4.785090 28 C 5.478892 5.063074 6.534932 12.831999 5.629647 29 C 6.168877 5.515429 7.205523 13.915002 6.300056 30 C 5.909798 5.419550 6.682267 13.777840 6.204779 31 C 4.904905 4.867866 5.356779 12.554330 5.432185 32 H 2.098250 2.150949 6.358907 9.621221 1.081043 33 H 3.229598 2.145821 6.159267 12.256637 3.146701 34 H 3.247289 5.034984 1.921900 8.151839 4.388985 35 H 5.092099 6.132452 3.316680 10.937181 6.148051 36 H 6.940884 8.961224 3.345228 7.701380 8.237586 37 H 6.909050 9.105229 4.065546 5.629589 8.107747 38 H 8.080418 10.303813 5.830704 3.487061 9.115060 39 H 6.612127 8.674758 4.894372 3.488426 7.473417 40 H 5.129791 7.225028 2.532080 5.640190 6.222704 41 H 4.192854 4.561602 4.940470 10.718505 4.593379 42 H 7.114353 6.239478 8.278165 14.917359 7.123255 43 H 6.703136 6.085400 7.437890 14.684242 6.970062 44 H 3.265675 3.955734 4.074298 10.945459 4.121022 45 H 2.526182 4.182536 2.756100 9.189923 3.750478 46 H 5.640560 6.967675 3.005582 9.657206 6.670425 47 H 6.641359 7.925730 3.474143 10.553551 7.747655 48 H 6.090946 6.952286 4.187143 11.338865 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897327 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976794 2.526440 1.506924 2.481680 17 C 7.238824 4.809029 4.825401 3.916774 4.665147 18 C 6.685572 4.390990 4.275305 3.672913 4.351015 19 C 10.356992 8.948231 8.923163 8.919988 9.277818 20 C 7.390454 5.362302 5.285301 4.937235 5.489332 21 C 8.367583 6.395663 6.522423 6.143098 6.775312 22 C 9.239822 7.469639 7.586623 7.340317 7.892794 23 C 9.240817 7.658378 7.620762 7.538757 7.942785 24 C 8.365746 6.821830 6.596689 6.599959 6.885968 25 C 7.398126 5.630727 5.345486 5.240338 5.575149 26 C 3.312826 2.515549 1.525465 2.537308 2.998126 27 C 3.737131 3.583752 2.536300 3.621043 3.662777 28 C 4.395166 4.718871 3.806042 4.763717 4.652212 29 C 4.696287 5.076329 4.348339 5.118546 5.092275 30 C 4.360247 4.386168 3.844252 4.417104 4.634695 31 C 3.670221 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638461 33 H 1.080377 2.860911 3.596850 4.875087 5.921852 34 H 4.398287 2.663167 1.930602 2.483084 3.078377 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161826 5.770166 5.884925 4.952566 5.661681 37 H 8.608449 6.547838 6.811029 6.305417 7.047642 38 H 10.071901 8.327695 8.545699 8.269217 8.869940 39 H 8.615396 7.278336 6.938639 7.076340 7.229044 40 H 6.857481 5.149404 4.634130 4.619150 4.804622 41 H 4.031769 3.830087 2.733258 3.865107 3.816629 42 H 5.526348 6.123267 5.431144 6.168451 6.055147 43 H 5.001491 5.062517 4.689728 5.088634 5.345508 44 H 2.721179 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078129 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710951 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289555 6.767928 27 C 4.877448 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530919 7.911049 11.867730 8.756124 29 C 6.576007 8.989272 8.554290 12.911494 9.549887 30 C 5.870042 8.218759 7.962997 12.723878 9.093440 31 C 4.531299 6.861285 6.611913 11.480057 7.764791 32 H 6.783704 7.981254 7.079303 8.876220 7.159754 33 H 5.740074 7.647949 7.230399 11.273079 8.084904 34 H 2.442191 4.191645 3.177044 7.095482 3.782117 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742075 2.723901 4.581659 2.158266 38 H 6.858927 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776883 6.921495 42 H 7.639190 10.054557 9.629839 13.929527 10.619716 43 H 6.510719 8.774867 8.659406 13.612240 9.864806 44 H 3.388139 5.161109 5.010922 9.859658 6.123430 45 H 2.569081 3.955585 3.546952 8.106587 4.479209 46 H 2.769365 4.791852 4.198422 8.597327 5.102291 47 H 2.685190 4.464855 4.392068 9.447385 5.587830 48 H 3.436919 5.698824 5.407267 10.257779 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071566 9.026777 7.926122 6.719313 27 C 8.703324 9.610432 9.367394 8.153329 7.070781 28 C 10.083432 10.991884 10.726398 9.491412 8.431881 29 C 10.839676 11.847084 11.707864 10.528279 9.388226 30 C 10.316896 11.423179 11.445985 10.361335 9.133640 31 C 8.963299 10.092325 10.174550 9.141116 7.882807 32 H 7.927687 8.366056 8.089284 7.331438 6.835833 33 H 9.088180 10.046038 10.105972 9.215044 8.166673 34 H 5.106412 5.996908 5.840255 4.727596 3.540162 35 H 6.797106 8.065535 8.393975 7.543048 6.170793 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057818 8.683165 7.416199 6.434545 42 H 11.916412 12.913092 12.745510 11.545510 10.426894 43 H 11.040932 12.199299 12.305702 11.267752 10.007573 44 H 7.077493 8.229746 8.540667 7.772418 6.543826 45 H 5.410120 6.503489 6.798478 6.086555 4.904999 46 H 6.455412 7.445012 7.325284 6.172165 4.940576 47 H 6.782296 7.941028 8.096725 7.135072 5.821126 48 H 7.837367 8.942394 8.944932 7.837950 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615826 6.433756 7.194007 7.204616 33 H 3.163579 3.684486 4.089134 4.080302 3.605669 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308989 8.319235 9.601309 10.029616 9.215259 37 H 8.331964 9.143323 10.509160 11.151462 10.504535 38 H 10.046890 10.631491 12.014681 12.839838 12.369453 39 H 8.150186 8.193477 9.479086 10.608553 10.582968 40 H 5.905602 6.140455 7.479535 8.485600 8.323458 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319658 3.649156 4.728182 5.434026 5.217846 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019565 4.977583 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860475 8.791826 8.575380 5.232228 5.211302 37 H 9.129075 8.388816 9.262195 5.634243 6.806497 38 H 11.023195 9.118686 10.880953 7.019134 8.931713 39 H 9.438504 7.378106 9.491126 5.013365 8.081847 40 H 7.131152 6.475461 7.588341 2.757633 5.632771 41 H 3.363394 5.280714 4.246668 3.182434 4.521077 42 H 3.383813 7.972745 4.844661 6.933305 6.052139 43 H 2.132468 7.990574 4.104383 6.554245 4.562397 44 H 2.799280 5.158583 2.679477 3.644373 2.562171 45 H 4.098632 4.601350 3.784791 2.558896 3.028505 46 H 4.242481 7.413632 6.256986 2.654898 3.060090 47 H 4.429262 8.595242 6.840412 3.883510 2.514430 48 H 3.070035 7.888276 5.749647 3.755767 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816231 10.101232 7.353707 5.458256 42 H 11.090894 12.233726 13.911029 11.584799 9.504025 43 H 9.722474 11.144732 13.113688 11.542241 9.239799 44 H 6.056778 7.088061 9.033715 8.287208 6.107833 45 H 4.864062 5.513218 7.319426 6.656441 4.598497 46 H 5.799447 6.885694 8.469043 6.399380 4.061730 47 H 5.351855 6.962871 8.869229 7.554724 5.163852 48 H 6.691998 8.110933 9.929674 8.105607 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763354 4.411027 47 H 4.893582 6.870729 5.983909 4.909985 4.828807 48 H 3.557776 5.132190 4.545766 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597294686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000015 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000661 0.000000229 2 9 0.000000334 0.000001041 0.000000623 3 9 -0.000000291 0.000000455 -0.000000051 4 8 -0.000000162 -0.000000025 -0.000000052 5 7 0.000000744 -0.000000124 0.000000379 6 7 0.000000602 -0.000000485 0.000000175 7 7 0.000000924 -0.000000294 0.000000453 8 7 -0.000000221 -0.000000065 -0.000000185 9 7 -0.000000439 -0.000002086 -0.000001043 10 6 0.000000904 -0.000000907 0.000000431 11 6 0.000000709 -0.000000212 0.000000540 12 6 0.000000515 0.000000191 0.000000370 13 6 0.000000125 0.000000353 0.000000176 14 6 -0.000000140 0.000000587 0.000000151 15 6 -0.000000555 0.000000815 -0.000000081 16 6 -0.000000223 0.000000450 0.000000011 17 6 -0.000000121 0.000000302 0.000000063 18 6 -0.000000185 -0.000000120 -0.000000143 19 6 -0.000000612 -0.000001575 -0.000001071 20 6 -0.000000239 -0.000000493 -0.000000333 21 6 -0.000000105 -0.000000674 -0.000000297 22 6 -0.000000059 -0.000001115 -0.000000560 23 6 -0.000000327 -0.000001339 -0.000000656 24 6 -0.000000524 -0.000001146 -0.000000642 25 6 -0.000000330 -0.000000776 -0.000000554 26 6 0.000000013 0.000000563 0.000000191 27 6 -0.000000134 0.000000412 0.000000048 28 6 -0.000000132 0.000000572 0.000000160 29 6 -0.000000013 0.000000967 0.000000321 30 6 0.000000162 0.000001094 0.000000517 31 6 0.000000213 0.000000867 0.000000481 32 1 0.000000940 -0.000001030 0.000000238 33 1 0.000000910 0.000000209 0.000000677 34 1 -0.000000163 -0.000000111 -0.000000186 35 1 -0.000000011 0.000000890 0.000000301 36 1 -0.000000053 0.000000203 0.000000040 37 1 0.000000029 -0.000000498 -0.000000170 38 1 -0.000000093 -0.000001194 -0.000000524 39 1 -0.000000644 -0.000001315 -0.000000903 40 1 -0.000000518 -0.000000610 -0.000000570 41 1 -0.000000253 0.000000144 -0.000000124 42 1 -0.000000008 0.000001095 0.000000395 43 1 0.000000273 0.000001372 0.000000702 44 1 0.000000601 0.000000413 0.000000564 45 1 0.000000454 0.000000047 0.000000329 46 1 -0.000000692 0.000000535 -0.000000277 47 1 -0.000000686 0.000000989 -0.000000108 48 1 -0.000000569 0.000000966 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000066 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-1.47D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.96090161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56699 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -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 0.000245 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.530128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977867 7.926494 6.673236 2 9 0 -1.990517 10.818657 2.821741 3 9 0 2.366518 9.377852 -0.055823 4 8 0 1.084628 8.418811 4.468707 5 7 0 1.125994 11.196801 5.089680 6 7 0 2.141818 10.917963 5.937935 7 7 0 2.704240 12.620432 4.567919 8 7 0 -0.492097 7.381570 6.489920 9 7 0 3.768850 4.254680 11.990715 10 6 0 3.060068 11.794906 5.586309 11 6 0 1.482586 12.211082 4.283772 12 6 0 -0.101968 10.427935 5.115411 13 6 0 -0.055165 9.191399 4.179114 14 6 0 -1.350957 8.338835 4.373506 15 6 0 -1.368125 7.117321 3.443836 16 6 0 -1.477968 7.879400 5.803054 17 6 0 -2.193695 7.229041 8.034008 18 6 0 -0.874361 7.013061 7.765475 19 6 0 2.985211 4.722666 11.279087 20 6 0 0.121160 6.430268 8.682393 21 6 0 -0.114447 6.371721 10.060255 22 6 0 0.818144 5.810366 10.914303 23 6 0 2.013874 5.302188 10.397579 24 6 0 2.264514 5.362402 9.024162 25 6 0 1.322697 5.922933 8.178251 26 6 0 0.069158 9.649633 2.729422 27 6 0 1.178347 9.295800 1.965436 28 6 0 1.282424 9.735490 0.657640 29 6 0 0.319165 10.525731 0.057526 30 6 0 -0.792652 10.886002 0.808253 31 6 0 -0.894026 10.445738 2.114483 32 1 0 4.017862 11.846131 6.084968 33 1 0 0.829173 12.615837 3.524537 34 1 0 0.914576 7.975135 5.322588 35 1 0 -2.207730 8.973982 4.140194 36 1 0 -2.743943 7.003353 8.934647 37 1 0 -1.027574 6.782532 10.475276 38 1 0 0.628775 5.771064 11.980548 39 1 0 3.191901 4.968319 8.625161 40 1 0 1.511606 5.964327 7.112837 41 1 0 1.953754 8.678776 2.398058 42 1 0 0.439332 10.848484 -0.969368 43 1 0 -1.581467 11.502731 0.394713 44 1 0 -0.929573 11.081282 4.840432 45 1 0 -0.240749 10.104619 6.146313 46 1 0 -0.485564 6.499237 3.616809 47 1 0 -2.258721 6.512923 3.627409 48 1 0 -1.376570 7.427099 2.397534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916653 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648246 4.234180 4.799415 0.000000 5 N 5.481262 3.872878 5.596756 2.846848 0.000000 6 N 5.975009 5.176556 6.192542 3.085781 1.352474 7 N 7.664969 5.323183 5.657506 4.504065 2.188566 8 N 2.551392 5.245414 7.416439 2.765362 4.374343 9 N 9.342163 12.661998 13.165581 9.006977 10.139133 10 C 7.252771 5.839890 6.177120 4.068097 2.084470 11 C 6.630451 4.017316 5.257435 3.817577 1.343656 12 C 4.117623 2.996700 5.825613 2.421325 1.449037 13 C 4.045097 2.869846 4.882009 1.407084 2.499181 14 C 2.847037 2.994416 5.875214 2.438757 3.849176 15 C 3.697980 3.804506 5.595103 2.959770 5.056836 16 C 1.734685 4.217839 7.166022 2.939106 4.277227 17 C 1.718449 6.332010 9.531962 4.987417 5.952523 18 C 2.540095 6.337891 8.790236 4.084415 5.353968 19 C 8.187593 11.551869 12.269219 7.978406 9.147670 20 C 3.984893 7.619998 9.491381 4.757911 6.052860 21 C 4.699829 8.700055 10.840990 6.074024 7.037521 22 C 6.072426 9.922758 11.639077 6.958499 7.939439 23 C 6.758343 10.191168 11.225374 6.762275 7.981766 24 C 6.291580 9.292256 9.928765 5.611232 7.128575 25 C 4.977366 7.977324 8.990328 4.477364 6.114870 26 C 5.273257 2.370106 3.620679 2.360343 3.013544 27 C 6.427480 3.618570 2.346055 2.654103 3.657518 28 C 7.590121 4.070470 1.346178 4.036955 4.669355 29 C 7.835436 3.614045 2.349921 4.948087 5.140416 30 C 6.923285 2.343832 3.605760 4.796889 4.701958 31 C 5.609920 1.357046 4.059773 3.683189 3.673741 32 H 8.040513 6.914115 6.821192 4.791939 3.126520 33 H 6.811593 3.416787 5.066257 4.309495 2.133410 34 H 4.120403 4.772779 5.744829 0.977179 3.236985 35 H 2.847217 2.277789 6.220403 3.354961 4.117787 36 H 2.453750 7.245123 10.610542 6.050297 6.880784 37 H 4.423551 8.705984 11.364841 6.574015 7.288914 38 H 6.769144 10.780661 12.684751 7.977852 8.784641 39 H 7.115255 9.734660 9.771629 5.798500 7.453964 40 H 4.919219 7.364977 7.985782 3.632936 5.623223 41 H 6.569929 4.507313 2.584688 2.260653 3.777626 42 H 8.867055 4.503062 2.590630 5.991025 6.107773 43 H 7.359297 2.554553 4.506071 5.763337 5.428319 44 H 4.184181 2.295581 6.143225 3.359158 2.073843 45 H 3.537470 3.824176 6.767018 2.722671 2.043850 46 H 4.194089 4.642672 5.468914 2.622213 5.180113 47 H 3.434008 4.388664 6.570149 3.939312 5.960976 48 H 4.592947 3.472685 4.882121 3.366118 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443903 6.430889 0.000000 9 N 9.147826 11.234638 7.628359 0.000000 10 C 1.317518 1.358390 5.736892 9.918357 0.000000 11 C 2.200682 1.319373 5.664861 11.310540 2.087643 12 C 2.439518 3.602997 3.364791 10.018089 3.476899 13 C 3.301699 4.418569 2.967527 10.000770 4.296874 14 C 4.615064 5.900380 2.476530 10.045627 5.733451 15 C 5.743268 6.937720 3.180547 10.374603 6.788144 16 C 4.727992 6.441568 1.300600 8.885654 5.997661 17 C 6.066164 8.066637 2.302805 7.749471 7.378373 18 C 5.261701 7.380607 1.381653 6.857167 6.564644 19 C 8.223194 10.367904 6.488263 1.157375 9.079092 20 C 5.635115 7.868883 2.467387 5.383663 6.855820 21 C 6.538545 8.783913 3.729572 4.825820 7.713928 22 C 7.252855 9.497945 4.874483 3.505066 8.320365 23 C 7.172289 9.381804 5.086602 2.591389 8.148512 24 C 6.356423 8.528215 4.254212 3.505783 7.336815 25 C 5.535368 7.733023 2.876031 4.827176 6.649563 26 C 4.024816 4.376000 4.427241 11.338642 4.659350 27 C 4.397776 4.489370 5.188990 11.516502 4.785094 28 C 5.478898 5.063075 6.534933 12.831999 5.629653 29 C 6.168883 5.515433 7.205524 13.915007 6.300063 30 C 5.909803 5.419556 6.682269 13.777852 6.204787 31 C 4.904909 4.867871 5.356782 12.554345 5.432191 32 H 2.098250 2.150949 6.358933 9.621330 1.081043 33 H 3.229598 2.145820 6.159286 12.256706 3.146701 34 H 3.247309 5.034998 1.921902 8.151846 4.389002 35 H 5.092103 6.132454 3.316683 10.937185 6.148054 36 H 6.940829 8.961170 3.345228 7.701379 8.237530 37 H 6.909001 9.105184 4.065544 5.629590 8.107695 38 H 8.080412 10.303808 5.830702 3.487061 9.115052 39 H 6.612271 8.674898 4.894372 3.488424 7.473574 40 H 5.129920 7.225144 2.532080 5.640190 6.222835 41 H 4.192858 4.561598 4.940472 10.718502 4.593380 42 H 7.114360 6.239483 8.278166 14.917362 7.123262 43 H 6.703142 6.085408 7.437892 14.684257 6.970070 44 H 3.265674 3.955735 4.074318 10.945512 4.121023 45 H 2.526178 4.182535 2.756128 9.189979 3.750476 46 H 5.640559 6.967675 3.005548 9.657142 6.670424 47 H 6.641360 7.925730 3.474115 10.553491 7.747655 48 H 6.090946 6.952286 4.187121 11.338815 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390298 1.551730 0.000000 14 C 4.799095 2.544550 1.563243 0.000000 15 C 5.897326 3.918863 2.562479 1.535149 0.000000 16 C 5.462286 2.976787 2.526438 1.506924 2.481681 17 C 7.238788 4.808997 4.825388 3.916775 4.665162 18 C 6.685572 4.390990 4.275304 3.672910 4.351005 19 C 10.357060 8.948277 8.923177 8.919982 9.277773 20 C 7.390477 5.362321 5.285306 4.937232 5.489307 21 C 8.367581 6.395663 6.522417 6.143094 6.775296 22 C 9.239838 7.469652 7.586622 7.340312 7.892769 23 C 9.240873 7.658418 7.620774 7.538751 7.942744 24 C 8.365831 6.821890 6.596713 6.599953 6.885917 25 C 7.398199 5.630781 5.345509 5.240333 5.575103 26 C 3.312825 2.515549 1.525464 2.537308 2.998129 27 C 3.737126 3.583752 2.536301 3.621045 3.662781 28 C 4.395163 4.718871 3.806042 4.763717 4.652215 29 C 4.696287 5.076329 4.348339 5.118545 5.092278 30 C 4.360250 4.386169 3.844251 4.417102 4.634698 31 C 3.670224 3.103747 2.557294 3.122661 3.615288 32 H 3.131313 4.463667 5.222015 6.637352 7.638461 33 H 1.080376 2.860912 3.596846 4.875086 5.921851 34 H 4.398298 2.663177 1.930603 2.483077 3.078357 35 H 4.910994 2.738479 2.163867 1.091745 2.153379 36 H 8.161778 5.770126 5.884910 4.952567 5.661702 37 H 8.608413 6.547813 6.811011 6.305414 7.047639 38 H 10.071901 8.327697 8.545692 8.269213 8.869920 39 H 8.615512 7.278415 6.938673 7.076334 7.228982 40 H 6.857580 5.149478 4.634166 4.619144 4.804562 41 H 4.031762 3.830086 2.733258 3.865109 3.816632 42 H 5.526349 6.123268 5.431144 6.168450 6.055151 43 H 5.001496 5.062519 4.689727 5.088631 5.345511 44 H 2.721181 1.089682 2.184855 2.813645 4.225613 45 H 3.297898 1.089290 2.176761 2.737407 4.183099 46 H 6.078128 4.222277 2.783732 2.169244 1.091266 47 H 6.848154 4.710950 3.512018 2.171325 1.091859 48 H 5.883805 4.244583 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542290 4.933597 3.763178 2.452214 2.418907 25 C 4.160894 3.753896 2.487133 3.717497 1.398299 26 C 3.869695 6.254471 5.762254 10.289565 6.767930 27 C 4.877449 7.243599 6.562390 10.531971 7.378782 28 C 6.126999 8.530914 7.911047 11.867730 8.756123 29 C 6.576005 8.989266 8.554287 12.911498 9.549887 30 C 5.870038 8.218748 7.962994 12.723888 9.093442 31 C 4.531295 6.861272 6.611911 11.480069 7.764795 32 H 6.783700 7.981211 7.079302 8.876316 7.159782 33 H 5.740068 7.647917 7.230400 11.273141 8.084926 34 H 2.442187 4.191635 3.177039 7.095489 3.782117 35 H 2.120323 4.266944 4.331945 9.798169 5.703138 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820335 2.742079 2.723902 4.581660 2.158266 38 H 6.858927 5.066282 4.644225 2.672822 3.401478 39 H 6.184364 5.870687 4.631902 2.673273 3.401473 40 H 3.784255 4.022103 2.686749 4.590302 2.148010 41 H 4.899971 7.146118 6.291424 9.776880 6.921492 42 H 7.639188 10.054550 9.629836 13.929529 10.619715 43 H 6.510713 8.774855 8.659403 13.612252 9.864809 44 H 3.388131 5.161075 5.010922 9.859706 6.123449 45 H 2.569074 3.955546 3.546954 8.106639 4.479234 46 H 2.769365 4.791866 4.198406 8.597266 5.102256 47 H 2.685193 4.464882 4.392059 9.447329 5.587801 48 H 3.436920 5.698838 5.407257 10.257732 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032405 9.071562 9.026785 7.926139 6.719329 27 C 8.703313 9.610423 9.367395 8.153342 7.070794 28 C 10.083420 10.991874 10.726398 9.491421 8.431891 29 C 10.839668 11.847078 11.707867 10.528290 9.388236 30 C 10.316891 11.423178 11.445993 10.361350 9.133653 31 C 8.963294 10.092326 10.174560 9.141134 7.882823 32 H 7.927676 8.366071 8.089362 7.331564 6.835936 33 H 9.088180 10.046055 10.106023 9.215118 8.166736 34 H 5.106399 5.996900 5.840260 4.727616 3.540184 35 H 6.797111 8.065541 8.393980 7.543051 6.170795 36 H 2.929198 4.246260 5.260319 5.271183 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264940 9.057805 8.683162 7.416209 6.434558 42 H 11.916403 12.913086 12.745512 11.545519 10.426903 43 H 11.040929 12.199300 12.305712 11.267768 10.007585 44 H 7.077496 8.229762 8.540708 7.772475 6.543876 45 H 5.410122 6.503507 6.798525 6.086623 4.905062 46 H 6.455385 7.444973 7.325228 6.172098 4.940515 47 H 6.782283 7.941002 8.096676 7.135005 5.821065 48 H 7.837351 8.942368 8.944891 7.837899 6.554787 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615832 6.433764 7.194017 7.204625 33 H 3.163574 3.684476 4.089124 4.080297 3.605668 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762427 4.037160 4.988913 5.045919 4.093909 36 H 7.308977 8.319229 9.601304 10.029608 9.215246 37 H 8.331947 9.143302 10.509140 11.151446 10.504522 38 H 10.046881 10.631475 12.014666 12.839828 12.369447 39 H 8.150213 8.193499 9.479104 10.608572 10.582991 40 H 5.905630 6.140481 7.479556 8.485619 8.323477 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987089 4.919333 4.974352 4.039226 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319664 3.649164 4.728192 5.434035 5.217854 47 H 4.008036 4.724405 5.634197 5.957532 5.405628 48 H 2.672065 3.194739 3.927614 4.237059 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109180 4.161249 0.000000 34 H 4.434733 5.019584 4.977590 0.000000 35 H 2.827611 7.126668 4.781728 3.484903 0.000000 36 H 7.860460 8.791767 8.575338 5.232216 5.211303 37 H 9.129062 8.388758 9.262166 5.634220 6.806504 38 H 11.023191 9.118674 10.880956 7.019120 8.931719 39 H 9.438530 7.378285 9.491227 5.013396 8.081849 40 H 7.131175 6.475604 7.588426 2.757677 5.632770 41 H 3.363394 5.280718 4.246656 3.182433 4.521077 42 H 3.383813 7.972756 4.844657 6.933304 6.052133 43 H 2.132467 7.990583 4.104386 6.554244 4.562390 44 H 2.799282 5.158583 2.679482 3.644381 2.562174 45 H 4.098633 4.601347 3.784793 2.558907 3.028510 46 H 4.242487 7.413632 6.256984 2.654873 3.060090 47 H 4.429262 8.595243 6.840412 3.883492 2.514430 48 H 3.070040 7.888277 5.749647 3.755747 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316942 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282626 4.951592 4.297980 0.000000 40 H 4.744287 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816207 10.101212 7.353728 5.458285 42 H 11.090887 12.233710 13.911018 11.584816 9.504041 43 H 9.722459 11.144722 13.113686 11.542264 9.239816 44 H 6.056735 7.088041 9.033722 8.287282 6.107897 45 H 4.864014 5.513191 7.319431 6.656527 4.598580 46 H 5.799466 6.885681 8.469010 6.399301 4.061654 47 H 5.351891 6.962880 8.869212 7.554642 5.163771 48 H 6.692018 8.110929 9.929654 8.105545 5.719733 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973431 4.512982 0.000000 45 H 4.571465 7.186708 6.069032 1.770219 0.000000 46 H 3.490848 6.387832 6.051269 4.763354 4.411022 47 H 4.893585 6.870731 5.983910 4.909986 4.828806 48 H 3.557774 5.132193 4.545772 4.418213 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724504 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594352405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000037 0.000022 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1284 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1284 220. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 0.000000661 0.000000247 2 9 0.000000316 0.000001111 0.000000628 3 9 -0.000000270 0.000000414 -0.000000038 4 8 -0.000000040 0.000000017 -0.000000238 5 7 0.000000687 -0.000000422 0.000000595 6 7 0.000000608 -0.000000677 0.000000141 7 7 0.000001312 -0.000000664 0.000000549 8 7 -0.000000218 0.000000212 -0.000000102 9 7 -0.000000429 -0.000002026 -0.000001019 10 6 0.000000706 -0.000000310 0.000000156 11 6 0.000000773 0.000000029 0.000000606 12 6 0.000000538 0.000000389 0.000000398 13 6 -0.000000132 0.000000060 0.000000142 14 6 -0.000000175 0.000000840 0.000000011 15 6 -0.000000638 0.000000711 -0.000000108 16 6 0.000000197 0.000000188 0.000000137 17 6 0.000000021 0.000000039 -0.000000076 18 6 -0.000000200 -0.000000049 -0.000000030 19 6 -0.000000422 -0.000001741 -0.000000904 20 6 -0.000000247 -0.000000506 -0.000000467 21 6 -0.000000142 -0.000000715 -0.000000315 22 6 -0.000000371 -0.000001013 -0.000000445 23 6 -0.000000247 -0.000001333 -0.000000771 24 6 -0.000000390 -0.000001145 -0.000000780 25 6 -0.000000563 -0.000000623 -0.000000553 26 6 0.000000098 0.000000573 0.000000245 27 6 -0.000000163 0.000000387 0.000000116 28 6 -0.000000189 0.000000663 0.000000019 29 6 0.000000034 0.000000903 0.000000424 30 6 0.000000125 0.000001115 0.000000559 31 6 0.000000193 0.000000943 0.000000326 32 1 0.000000864 -0.000001122 0.000000222 33 1 0.000000797 0.000000243 0.000000617 34 1 -0.000000155 -0.000000168 -0.000000068 35 1 0.000000038 0.000000879 0.000000375 36 1 -0.000000105 0.000000200 0.000000002 37 1 0.000000044 -0.000000568 -0.000000183 38 1 -0.000000101 -0.000001234 -0.000000503 39 1 -0.000000608 -0.000001248 -0.000000894 40 1 -0.000000475 -0.000000585 -0.000000540 41 1 -0.000000233 0.000000068 -0.000000123 42 1 -0.000000004 0.000001101 0.000000388 43 1 0.000000319 0.000001385 0.000000712 44 1 0.000000603 0.000000443 0.000000568 45 1 0.000000425 0.000000020 0.000000341 46 1 -0.000000666 0.000000533 -0.000000251 47 1 -0.000000678 0.000001018 -0.000000100 48 1 -0.000000590 0.000001001 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000600 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 0.000000079 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= 3.68D-11 DEPred=-3.53D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.38416392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425823D-03 Quartic linear search produced a step of -0.75791. Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56699 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93234 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 0.00000 -0.00000 0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 -0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86312 0.00000 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0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01179 0.00000 -0.00000 0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.386195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977886 7.926435 6.673215 2 9 0 -1.990508 10.818676 2.821755 3 9 0 2.366503 9.377844 -0.055832 4 8 0 1.084619 8.418788 4.468695 5 7 0 1.126016 11.196777 5.089682 6 7 0 2.141847 10.917921 5.937923 7 7 0 2.704266 12.620404 4.567924 8 7 0 -0.492099 7.381578 6.489921 9 7 0 3.768868 4.254752 11.990739 10 6 0 3.060099 11.794863 5.586299 11 6 0 1.482606 12.211067 4.283785 12 6 0 -0.101952 10.427922 5.115416 13 6 0 -0.055167 9.191390 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368160 7.117336 3.443822 16 6 0 -1.477975 7.879390 5.803049 17 6 0 -2.193711 7.228987 8.033988 18 6 0 -0.874369 7.013046 7.765468 19 6 0 2.985224 4.722722 11.279105 20 6 0 0.121157 6.430270 8.682392 21 6 0 -0.114467 6.371697 10.060250 22 6 0 0.818129 5.810359 10.914304 23 6 0 2.013883 5.302225 10.397591 24 6 0 2.264540 5.362466 9.024177 25 6 0 1.322718 5.922979 8.178260 26 6 0 0.069155 9.649631 2.729422 27 6 0 1.178338 9.295792 1.965431 28 6 0 1.282415 9.735489 0.657637 29 6 0 0.319162 10.525743 0.057531 30 6 0 -0.792649 10.886022 0.808264 31 6 0 -0.894023 10.445750 2.114492 32 1 0 4.017899 11.846073 6.084950 33 1 0 0.829187 12.615837 3.524562 34 1 0 0.914572 7.975122 5.322582 35 1 0 -2.207734 8.974001 4.140207 36 1 0 -2.743963 7.003277 8.934618 37 1 0 -1.027613 6.782474 10.475263 38 1 0 0.628746 5.771037 11.980546 39 1 0 3.191945 4.968417 8.625185 40 1 0 1.511641 5.964392 7.112850 41 1 0 1.953740 8.678757 2.398046 42 1 0 0.439329 10.848502 -0.969361 43 1 0 -1.581458 11.502761 0.394730 44 1 0 -0.929552 11.081279 4.840445 45 1 0 -0.240732 10.104602 6.146317 46 1 0 -0.485604 6.499240 3.616779 47 1 0 -2.258761 6.512947 3.627398 48 1 0 -1.376613 7.427127 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648255 4.234180 4.799412 0.000000 5 N 5.481307 3.872877 5.596752 2.846851 0.000000 6 N 5.975057 5.176553 6.192528 3.085778 1.352474 7 N 7.665015 5.323179 5.657509 4.504074 2.188566 8 N 2.551392 5.245409 7.416439 2.765357 4.374324 9 N 9.342163 12.661982 13.165583 9.006972 10.139081 10 C 7.252819 5.839887 6.177111 4.068101 2.084469 11 C 6.630493 4.017313 5.257443 3.817587 1.343656 12 C 4.117665 2.996700 5.825611 2.421327 1.449036 13 C 4.045114 2.869847 4.882008 1.407084 2.499182 14 C 2.847034 2.994416 5.875215 2.438757 3.849176 15 C 3.697951 3.804498 5.595104 2.959775 5.056838 16 C 1.734686 4.217844 7.166022 2.939106 4.277232 17 C 1.718449 6.332024 9.531964 4.987424 5.952552 18 C 2.540095 6.337893 8.790237 4.084417 5.353968 19 C 8.187593 11.551854 12.269221 7.978401 9.147622 20 C 3.984893 7.619993 9.491382 4.757910 6.052841 21 C 4.699828 8.700055 10.840999 6.074033 7.037524 22 C 6.072425 9.922753 11.639085 6.958506 7.939428 23 C 6.758343 10.191156 11.225376 6.762270 7.981725 24 C 6.291581 9.292239 9.928758 5.611215 7.128511 25 C 4.977367 7.977309 8.990320 4.477346 6.114814 26 C 5.273269 2.370106 3.620679 2.360342 3.013543 27 C 6.427486 3.618570 2.346055 2.654101 3.657516 28 C 7.590127 4.070470 1.346178 4.036953 4.669352 29 C 7.835445 3.614045 2.349921 4.948085 5.140413 30 C 6.923298 2.343832 3.605760 4.796888 4.701955 31 C 5.609937 1.357046 4.059773 3.683188 3.673739 32 H 8.040561 6.914111 6.821178 4.791941 3.126520 33 H 6.811631 3.416783 5.066277 4.309508 2.133410 34 H 4.120413 4.772779 5.744830 0.977179 3.236975 35 H 2.847219 2.277791 6.220408 3.354960 4.117782 36 H 2.453749 7.245141 10.610544 6.050305 6.880822 37 H 4.423549 8.705991 11.364856 6.574034 7.288942 38 H 6.769143 10.780659 12.684765 7.977864 8.784642 39 H 7.115256 9.734636 9.771615 5.798473 7.453879 40 H 4.919222 7.364959 7.985765 3.632900 5.623145 41 H 6.569931 4.507313 2.584688 2.260651 3.777625 42 H 8.867063 4.503062 2.590631 5.991023 6.107769 43 H 7.359313 2.554553 4.506071 5.763337 5.428316 44 H 4.184227 2.295581 6.143224 3.359158 2.073842 45 H 3.537520 3.824177 6.767016 2.722673 2.043850 46 H 4.194062 4.642663 5.468907 2.622218 5.180117 47 H 3.433960 4.388658 6.570152 3.939315 5.960977 48 H 4.592920 3.472672 4.882128 3.366126 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430873 0.000000 9 N 9.147765 11.234576 7.628360 0.000000 10 C 1.317518 1.358390 5.736875 9.918290 0.000000 11 C 2.200681 1.319373 5.664845 11.310486 2.087643 12 C 2.439518 3.602997 3.364772 10.018051 3.476899 13 C 3.301696 4.418573 2.967519 10.000758 4.296875 14 C 4.615063 5.900382 2.476533 10.045633 5.733451 15 C 5.743269 6.937725 3.180570 10.374644 6.788148 16 C 4.727999 6.441575 1.300600 8.885655 5.997668 17 C 6.066200 8.066670 2.302805 7.749471 7.378409 18 C 5.261704 7.380609 1.381654 6.857168 6.564647 19 C 8.223138 10.367847 6.488265 1.157375 9.079032 20 C 5.635096 7.868866 2.467387 5.383664 6.855802 21 C 6.538554 8.783919 3.729573 4.825820 7.713938 22 C 7.252847 9.497935 4.874484 3.505066 8.320358 23 C 7.172242 9.381758 5.086604 2.591389 8.148462 24 C 6.356343 8.528143 4.254213 3.505784 7.336733 25 C 5.535298 7.732962 2.876032 4.827176 6.649494 26 C 4.024809 4.376002 4.427237 11.338633 4.659347 27 C 4.397766 4.489373 5.188987 11.516499 4.785088 28 C 5.478886 5.063077 6.534932 12.831996 5.629644 29 C 6.168873 5.515431 7.205523 13.915001 6.300054 30 C 5.909795 5.419552 6.682266 13.777842 6.204779 31 C 4.904904 4.867868 5.356779 12.554333 5.432185 32 H 2.098250 2.150949 6.358915 9.621254 1.081043 33 H 3.229598 2.145821 6.159271 12.256656 3.146701 34 H 3.247293 5.034993 1.921900 8.151839 4.388992 35 H 5.092098 6.132450 3.316680 10.937181 6.148049 36 H 6.940876 8.961213 3.345228 7.701379 8.237577 37 H 6.909042 9.105219 4.065545 5.629589 8.107737 38 H 8.080420 10.303814 5.830703 3.487061 9.115062 39 H 6.612162 8.674797 4.894372 3.488425 7.473458 40 H 5.129821 7.225060 2.532080 5.640190 6.222738 41 H 4.192847 4.561605 4.940470 10.718502 4.593376 42 H 7.114349 6.239480 8.278165 14.917358 7.123252 43 H 6.703135 6.085401 7.437890 14.684245 6.970062 44 H 3.265676 3.955732 4.074301 10.945471 4.121022 45 H 2.526183 4.182535 2.756105 9.189935 3.750478 46 H 5.640563 6.967683 3.005579 9.657198 6.670430 47 H 6.641360 7.925734 3.474140 10.553541 7.747658 48 H 6.090946 6.952291 4.187141 11.338858 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897331 3.918864 2.562480 1.535149 0.000000 16 C 5.462292 2.976793 2.526440 1.506924 2.481681 17 C 7.238816 4.809023 4.825398 3.916775 4.665151 18 C 6.685573 4.390989 4.275304 3.672913 4.351015 19 C 10.357011 8.948241 8.923165 8.919987 9.277812 20 C 7.390460 5.362305 5.285301 4.937235 5.489330 21 C 8.367583 6.395662 6.522421 6.143097 6.775312 22 C 9.239826 7.469641 7.586622 7.340316 7.892792 23 C 9.240832 7.658387 7.620764 7.538756 7.942779 24 C 8.365769 6.821843 6.596693 6.599958 6.885960 25 C 7.398145 5.630738 5.345490 5.240337 5.575143 26 C 3.312830 2.515548 1.525464 2.537308 2.998127 27 C 3.737134 3.583751 2.536300 3.621045 3.662781 28 C 4.395170 4.718870 3.806042 4.763718 4.652215 29 C 4.696290 5.076329 4.348339 5.118546 5.092275 30 C 4.360249 4.386169 3.844252 4.417103 4.634692 31 C 3.670224 3.103747 2.557295 3.122661 3.615282 32 H 3.131313 4.463667 5.222014 6.637352 7.638465 33 H 1.080377 2.860911 3.596854 4.875088 5.921855 34 H 4.398294 2.663168 1.930602 2.483083 3.078377 35 H 4.910990 2.738473 2.163866 1.091745 2.153379 36 H 8.161815 5.770158 5.884922 4.952567 5.661686 37 H 8.608440 6.547832 6.811024 6.305417 7.047644 38 H 10.071902 8.327695 8.545696 8.269216 8.869939 39 H 8.615427 7.278353 6.938646 7.076339 7.229034 40 H 6.857507 5.149420 4.634137 4.619149 4.804613 41 H 4.031773 3.830085 2.733258 3.865110 3.816635 42 H 5.526351 6.123267 5.431144 6.168451 6.055147 43 H 5.001493 5.062518 4.689727 5.088632 5.345504 44 H 2.721176 1.089682 2.184855 2.813643 4.225609 45 H 3.297896 1.089290 2.176761 2.737407 4.183102 46 H 6.078134 4.222280 2.783732 2.169244 1.091266 47 H 6.848156 4.710950 3.512018 2.171325 1.091859 48 H 5.883809 4.244581 2.834237 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254479 5.762255 10.289556 6.767927 27 C 4.877449 7.243603 6.562391 10.531967 7.378781 28 C 6.127000 8.530918 7.911048 11.867728 8.756123 29 C 6.576007 8.989271 8.554289 12.911493 9.549886 30 C 5.870041 8.218757 7.962996 12.723879 9.093440 31 C 4.531298 6.861282 6.611912 11.480059 7.764791 32 H 6.783706 7.981249 7.079306 8.876249 7.159764 33 H 5.740073 7.647940 7.230398 11.273096 8.084909 34 H 2.442190 4.191642 3.177041 7.095483 3.782115 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820336 2.742076 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784257 4.022105 2.686750 4.590302 2.148010 41 H 4.899970 7.146120 6.291424 9.776880 6.921493 42 H 7.639190 10.054556 9.629838 13.929525 10.619715 43 H 6.510717 8.774865 8.659405 13.612242 9.864806 44 H 3.388136 5.161101 5.010921 9.859669 6.123433 45 H 2.569080 3.955577 3.546952 8.106598 4.479214 46 H 2.769366 4.791858 4.198423 8.597320 5.102289 47 H 2.685191 4.464861 4.392068 9.447376 5.587827 48 H 3.436920 5.698828 5.407267 10.257773 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071564 9.026778 7.926124 6.719315 27 C 8.703320 9.610428 9.367392 8.153330 7.070783 28 C 10.083428 10.991880 10.726396 9.491412 8.431882 29 C 10.839673 11.847081 11.707863 10.528280 9.388227 30 C 10.316894 11.423178 11.445986 10.361337 9.133642 31 C 8.963297 10.092325 10.174551 9.141119 7.882810 32 H 7.927689 8.366065 8.089308 7.331473 6.835861 33 H 9.088178 10.046041 10.105985 9.215064 8.166690 34 H 5.106407 5.996904 5.840255 4.727599 3.540166 35 H 6.797106 8.065536 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683162 7.416199 6.434546 42 H 11.916409 12.913089 12.745509 11.545510 10.426894 43 H 11.040931 12.199299 12.305703 11.267754 10.007574 44 H 7.077492 8.229748 8.540676 7.772430 6.543836 45 H 5.410120 6.503492 6.798488 6.086569 4.905012 46 H 6.455411 7.445009 7.325277 6.172156 4.940568 47 H 6.782295 7.941025 8.096718 7.135061 5.821117 48 H 7.837366 8.942392 8.944928 7.837943 6.554827 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615823 6.433752 7.194004 7.204615 33 H 3.163586 3.684494 4.089142 4.080309 3.605675 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762430 4.037163 4.988918 5.045925 4.093914 36 H 7.308987 8.319234 9.601309 10.029615 9.215257 37 H 8.331960 9.143317 10.509154 11.151458 10.504532 38 H 10.046887 10.631486 12.014676 12.839835 12.369451 39 H 8.150190 8.193480 9.479088 10.608555 10.582971 40 H 5.905607 6.140460 7.479538 8.485603 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919333 4.974351 4.039226 45 H 3.460954 4.488624 5.708050 6.128961 5.423102 46 H 3.319657 3.649159 4.728184 5.434024 5.217843 47 H 4.008035 4.724406 5.634198 5.957531 5.405625 48 H 2.672065 3.194745 3.927617 4.237056 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469344 0.000000 33 H 3.109185 4.161250 0.000000 34 H 4.434734 5.019572 4.977590 0.000000 35 H 2.827615 7.126663 4.781724 3.484905 0.000000 36 H 7.860473 8.791818 8.575369 5.232224 5.211302 37 H 9.129071 8.388807 9.262186 5.634236 6.806498 38 H 11.023194 9.118689 10.880953 7.019129 8.931713 39 H 9.438508 7.378154 9.491154 5.013371 8.081847 40 H 7.131155 6.475498 7.588364 2.757642 5.632770 41 H 3.363394 5.280710 4.246676 3.182434 4.521080 42 H 3.383813 7.972742 4.844669 6.933305 6.052139 43 H 2.132468 7.990573 4.104388 6.554245 4.562395 44 H 2.799282 5.158583 2.679474 3.644374 2.562167 45 H 4.098633 4.601350 3.784789 2.558897 3.028504 46 H 4.242477 7.413638 6.256991 2.654898 3.060090 47 H 4.429259 8.595246 6.840414 3.883510 2.514431 48 H 3.070031 7.888280 5.749651 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282627 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222070 8.816224 10.101226 7.353709 5.458261 42 H 11.090894 12.233721 13.911025 11.584801 9.504026 43 H 9.722472 11.144730 13.113687 11.542245 9.239801 44 H 6.056768 7.088055 9.033715 8.287224 6.107846 45 H 4.864053 5.513211 7.319427 6.656460 4.598515 46 H 5.799453 6.885696 8.469041 6.399369 4.061720 47 H 5.351862 6.962875 8.869228 7.554710 5.163838 48 H 6.692002 8.110934 9.929673 8.105599 5.719782 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973430 4.512982 0.000000 45 H 4.571464 7.186707 6.069032 1.770219 0.000000 46 H 3.490846 6.387821 6.051257 4.763352 4.411027 47 H 4.893589 6.870730 5.983905 4.909983 4.828807 48 H 3.557785 5.132190 4.545761 4.418207 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595413112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-43334.chk" B after Tr= 0.000006 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000036 -0.000018 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2363 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2363 1278. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000764 0.000000271 2 9 0.000000368 0.000001075 0.000000610 3 9 -0.000000255 0.000000418 -0.000000083 4 8 -0.000000045 -0.000000030 -0.000000107 5 7 0.000000586 -0.000000103 0.000000364 6 7 0.000000744 -0.000000533 0.000000405 7 7 0.000001009 -0.000000520 0.000000482 8 7 -0.000000270 -0.000000035 -0.000000145 9 7 -0.000000538 -0.000001982 -0.000001125 10 6 0.000000807 -0.000000697 0.000000243 11 6 0.000000883 -0.000000082 0.000000519 12 6 0.000000433 0.000000117 0.000000373 13 6 -0.000000010 0.000000359 0.000000198 14 6 -0.000000166 0.000000675 0.000000157 15 6 -0.000000549 0.000000824 -0.000000055 16 6 -0.000000004 0.000000368 0.000000071 17 6 -0.000000109 0.000000161 -0.000000036 18 6 -0.000000159 -0.000000073 -0.000000109 19 6 -0.000000250 -0.000001827 -0.000000761 20 6 -0.000000261 -0.000000510 -0.000000332 21 6 -0.000000138 -0.000000659 -0.000000354 22 6 -0.000000290 -0.000001037 -0.000000483 23 6 -0.000000421 -0.000001258 -0.000000741 24 6 -0.000000480 -0.000001099 -0.000000898 25 6 -0.000000390 -0.000000769 -0.000000571 26 6 0.000000013 0.000000571 0.000000222 27 6 -0.000000076 0.000000376 0.000000018 28 6 -0.000000229 0.000000619 0.000000192 29 6 0.000000014 0.000000961 0.000000326 30 6 0.000000201 0.000001105 0.000000509 31 6 0.000000141 0.000000908 0.000000446 32 1 0.000000899 -0.000001061 0.000000226 33 1 0.000000884 0.000000213 0.000000649 34 1 -0.000000201 -0.000000152 -0.000000166 35 1 -0.000000043 0.000000837 0.000000290 36 1 -0.000000057 0.000000188 0.000000030 37 1 0.000000045 -0.000000524 -0.000000163 38 1 -0.000000092 -0.000001207 -0.000000483 39 1 -0.000000592 -0.000001309 -0.000000900 40 1 -0.000000490 -0.000000602 -0.000000542 41 1 -0.000000263 0.000000119 -0.000000131 42 1 -0.000000017 0.000001095 0.000000406 43 1 0.000000279 0.000001381 0.000000710 44 1 0.000000595 0.000000435 0.000000560 45 1 0.000000458 0.000000031 0.000000331 46 1 -0.000000670 0.000000518 -0.000000263 47 1 -0.000000676 0.000000992 -0.000000116 48 1 -0.000000568 0.000000960 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000594 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 0.000000034 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.73D-11 DEPred=-4.39D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.25702150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 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2.12224 A78 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 0.00000 0.00000 0.00001 0.00001 1.26883 D6 -0.83884 0.00000 0.00000 0.00001 0.00001 -0.83883 D7 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D8 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11799 -0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 -0.00000 0.00000 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3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.350724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926467 6.673226 2 9 0 -1.990517 10.818666 2.821744 3 9 0 2.366510 9.377851 -0.055827 4 8 0 1.084623 8.418807 4.468703 5 7 0 1.126000 11.196789 5.089686 6 7 0 2.141814 10.917949 5.937953 7 7 0 2.704265 12.620399 4.567926 8 7 0 -0.492098 7.381573 6.489918 9 7 0 3.768865 4.254720 11.990723 10 6 0 3.060076 11.794880 5.586326 11 6 0 1.482609 12.211060 4.283772 12 6 0 -0.101968 10.427933 5.115412 13 6 0 -0.055170 9.191398 4.179112 14 6 0 -1.350963 8.338838 4.373505 15 6 0 -1.368139 7.117327 3.443829 16 6 0 -1.477972 7.879395 5.803051 17 6 0 -2.193702 7.229015 8.033998 18 6 0 -0.874365 7.013053 7.765470 19 6 0 2.985222 4.722697 11.279092 20 6 0 0.121160 6.430269 8.682390 21 6 0 -0.114451 6.371719 10.060252 22 6 0 0.818144 5.810372 10.914302 23 6 0 2.013882 5.302208 10.397581 24 6 0 2.264525 5.362426 9.024164 25 6 0 1.322704 5.922947 8.178251 26 6 0 0.069154 9.649634 2.729421 27 6 0 1.178341 9.295799 1.965434 28 6 0 1.282418 9.735492 0.657639 29 6 0 0.319162 10.525738 0.057528 30 6 0 -0.792653 10.886013 0.808257 31 6 0 -0.894028 10.445745 2.114485 32 1 0 4.017866 11.846099 6.084994 33 1 0 0.829207 12.615814 3.524528 34 1 0 0.914572 7.975134 5.322586 35 1 0 -2.207735 8.973988 4.140198 36 1 0 -2.743951 7.003316 8.934633 37 1 0 -1.027583 6.782520 10.475270 38 1 0 0.628772 5.771068 11.980547 39 1 0 3.191917 4.968353 8.625166 40 1 0 1.511616 5.964344 7.112838 41 1 0 1.953745 8.678770 2.398053 42 1 0 0.439330 10.848494 -0.969366 43 1 0 -1.581465 11.502746 0.394719 44 1 0 -0.929567 11.081286 4.840431 45 1 0 -0.240754 10.104616 6.146313 46 1 0 -0.485579 6.499240 3.616796 47 1 0 -2.258736 6.512931 3.627404 48 1 0 -1.376587 7.427110 2.397529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916666 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648249 4.234180 4.799413 0.000000 5 N 5.481278 3.872883 5.596758 2.846844 0.000000 6 N 5.975017 5.176560 6.192559 3.085784 1.352474 7 N 7.664987 5.323192 5.657498 4.504050 2.188566 8 N 2.551392 5.245414 7.416437 2.765360 4.374330 9 N 9.342163 12.661992 13.165577 9.006973 10.139100 10 C 7.252781 5.839897 6.177132 4.068092 2.084469 11 C 6.630472 4.017324 5.257421 3.817562 1.343656 12 C 4.117641 2.996699 5.825613 2.421325 1.449037 13 C 4.045104 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994418 5.875214 2.438757 3.849175 15 C 3.697968 3.804505 5.595101 2.959773 5.056836 16 C 1.734685 4.217843 7.166021 2.939105 4.277226 17 C 1.718449 6.332019 9.531962 4.987419 5.952531 18 C 2.540095 6.337895 8.790234 4.084415 5.353963 19 C 8.187593 11.551864 12.269215 7.978402 9.147640 20 C 3.984893 7.619998 9.491379 4.757909 6.052846 21 C 4.699829 8.700055 10.840989 6.074024 7.037510 22 C 6.072426 9.922756 11.639075 6.958498 7.939422 23 C 6.758343 10.191164 11.225371 6.762271 7.981740 24 C 6.291580 9.292252 9.928760 5.611226 7.128544 25 C 4.977367 7.977321 8.990324 4.477359 6.114845 26 C 5.273262 2.370106 3.620679 2.360342 3.013547 27 C 6.427481 3.618570 2.346055 2.654102 3.657521 28 C 7.590123 4.070470 1.346178 4.036954 4.669358 29 C 7.835441 3.614045 2.349921 4.948086 5.140420 30 C 6.923293 2.343832 3.605760 4.796888 4.701962 31 C 5.609929 1.357046 4.059773 3.683189 3.673745 32 H 8.040519 6.914122 6.821210 4.791936 3.126520 33 H 6.811620 3.416795 5.066226 4.309476 2.133411 34 H 4.120406 4.772780 5.744829 0.977179 3.236975 35 H 2.847218 2.277793 6.220406 3.354961 4.117786 36 H 2.453750 7.245134 10.610542 6.050299 6.880796 37 H 4.423550 8.705985 11.364841 6.574017 7.288910 38 H 6.769144 10.780658 12.684751 7.977852 8.784626 39 H 7.115255 9.734654 9.771623 5.798492 7.453928 40 H 4.919220 7.364975 7.985776 3.632927 5.623195 41 H 6.569928 4.507313 2.584688 2.260652 3.777628 42 H 8.867060 4.503061 2.590630 5.991024 6.107776 43 H 7.359306 2.554553 4.506071 5.763337 5.428324 44 H 4.184207 2.295579 6.143221 3.359158 2.073844 45 H 3.537486 3.824173 6.767019 2.722674 2.043849 46 H 4.194078 4.642670 5.468909 2.622215 5.180112 47 H 3.433989 4.388665 6.570148 3.939313 5.960976 48 H 4.592936 3.472682 4.882123 3.366122 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443885 6.430870 0.000000 9 N 9.147783 11.234584 7.628359 0.000000 10 C 1.317518 1.358390 5.736872 9.918301 0.000000 11 C 2.200682 1.319373 5.664847 11.310499 2.087643 12 C 2.439518 3.602998 3.364785 10.018073 3.476899 13 C 3.301703 4.418564 2.967524 10.000764 4.296874 14 C 4.615063 5.900377 2.476532 10.045629 5.733448 15 C 5.743271 6.937714 3.180556 10.374619 6.788143 16 C 4.727987 6.441565 1.300600 8.885654 5.997655 17 C 6.066164 8.066645 2.302805 7.749471 7.378374 18 C 5.261689 7.380597 1.381654 6.857167 6.564629 19 C 8.223154 10.367854 6.488263 1.157375 9.079039 20 C 5.635091 7.868860 2.467387 5.383664 6.855793 21 C 6.538524 8.783895 3.729572 4.825820 7.713904 22 C 7.252827 9.497916 4.874483 3.505066 8.320332 23 C 7.172252 9.381761 5.086602 2.591389 8.148465 24 C 6.356382 8.528165 4.254213 3.505784 7.336763 25 C 5.535334 7.732982 2.876032 4.827176 6.649521 26 C 4.024826 4.375998 4.427239 11.338636 4.659357 27 C 4.397791 4.489363 5.188987 11.516497 4.785102 28 C 5.478913 5.063071 6.534932 12.831994 5.629664 29 C 6.168897 5.515434 7.205524 13.915001 6.300075 30 C 5.909814 5.419561 6.682268 13.777846 6.204797 31 C 4.904918 4.867875 5.356782 12.554339 5.432199 32 H 2.098250 2.150949 6.358910 9.621262 1.081043 33 H 3.229598 2.145820 6.159275 12.256669 3.146701 34 H 3.247301 5.034978 1.921900 8.151841 4.388987 35 H 5.092100 6.132456 3.316682 10.937183 6.148053 36 H 6.940832 8.961184 3.345228 7.701379 8.237535 37 H 6.908987 9.105177 4.065543 5.629590 8.107681 38 H 8.080385 10.303784 5.830701 3.487061 9.115021 39 H 6.612225 8.674838 4.894372 3.488425 7.473513 40 H 5.129884 7.225099 2.532082 5.640190 6.222790 41 H 4.192873 4.561586 4.940469 10.718498 4.593386 42 H 7.114374 6.239485 8.278165 14.917357 7.123275 43 H 6.703152 6.085416 7.437893 14.684251 6.970081 44 H 3.265673 3.955739 4.074317 10.945498 4.121023 45 H 2.526174 4.182536 2.756121 9.189965 3.750474 46 H 5.640563 6.967664 3.005559 9.657164 6.670421 47 H 6.641360 7.925726 3.474124 10.553511 7.747653 48 H 6.090953 6.952282 4.187128 11.338832 6.994986 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799093 2.544550 1.563243 0.000000 15 C 5.897320 3.918863 2.562479 1.535149 0.000000 16 C 5.462286 2.976790 2.526439 1.506924 2.481681 17 C 7.238800 4.809010 4.825392 3.916775 4.665156 18 C 6.685568 4.390991 4.275304 3.672911 4.351008 19 C 10.357023 8.948263 8.923171 8.919983 9.277788 20 C 7.390462 5.362316 5.285304 4.937233 5.489315 21 C 8.367570 6.395660 6.522416 6.143094 6.775302 22 C 9.239818 7.469645 7.586620 7.340313 7.892778 23 C 9.240841 7.658406 7.620770 7.538753 7.942757 24 C 8.365793 6.821876 6.596706 6.599955 6.885932 25 C 7.398168 5.630769 5.345504 5.240335 5.575117 26 C 3.312818 2.515549 1.525464 2.537308 2.998128 27 C 3.737114 3.583752 2.536301 3.621044 3.662779 28 C 4.395152 4.718871 3.806042 4.763718 4.652214 29 C 4.696282 5.076329 4.348339 5.118546 5.092278 30 C 4.360250 4.386168 3.844252 4.417104 4.634697 31 C 3.670225 3.103746 2.557294 3.122662 3.615287 32 H 3.131313 4.463666 5.222016 6.637349 7.638461 33 H 1.080377 2.860913 3.596836 4.875083 5.921841 34 H 4.398280 2.663174 1.930603 2.483079 3.078365 35 H 4.910997 2.738477 2.163866 1.091745 2.153379 36 H 8.161796 5.770141 5.884915 4.952567 5.661695 37 H 8.608412 6.547815 6.811012 6.305413 7.047641 38 H 10.071885 8.327692 8.545690 8.269213 8.869928 39 H 8.615465 7.278397 6.938665 7.076337 7.229001 40 H 6.857544 5.149464 4.634160 4.619147 4.804580 41 H 4.031746 3.830087 2.733258 3.865108 3.816630 42 H 5.526344 6.123267 5.431144 6.168452 6.055150 43 H 5.001499 5.062517 4.689727 5.088633 5.345510 44 H 2.721186 1.089682 2.184855 2.813648 4.225614 45 H 3.297900 1.089290 2.176761 2.737405 4.183099 46 H 6.078117 4.222278 2.783732 2.169244 1.091266 47 H 6.848149 4.710950 3.512018 2.171325 1.091859 48 H 5.883799 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869695 6.254475 5.762254 10.289560 6.767929 27 C 4.877448 7.243600 6.562389 10.531966 7.378780 28 C 6.126999 8.530916 7.911046 11.867726 8.756121 29 C 6.576006 8.989269 8.554288 12.911494 9.549886 30 C 5.870041 8.218754 7.962996 12.723883 9.093442 31 C 4.531297 6.861278 6.611913 11.480064 7.764794 32 H 6.783691 7.981207 7.079284 8.876253 7.159749 33 H 5.740070 7.647935 7.230399 11.273108 8.084915 34 H 2.442187 4.191636 3.177039 7.095485 3.782115 35 H 2.120322 4.266943 4.331944 9.798168 5.703136 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742080 2.723901 4.581660 2.158265 38 H 6.858926 5.066283 4.644224 2.672822 3.401478 39 H 6.184364 5.870687 4.631903 2.673273 3.401474 40 H 3.784257 4.022103 2.686750 4.590302 2.148010 41 H 4.899969 7.146117 6.291422 9.776877 6.921490 42 H 7.639190 10.054554 9.629837 13.929525 10.619714 43 H 6.510717 8.774862 8.659406 13.612247 9.864809 44 H 3.388139 5.161095 5.010930 9.859695 6.123449 45 H 2.569075 3.955559 3.546955 8.106627 4.479229 46 H 2.769365 4.791861 4.198411 8.597287 5.102267 47 H 2.685192 4.464872 4.392061 9.447347 5.587810 48 H 3.436920 5.698833 5.407260 10.257748 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384478 0.000000 26 C 8.032405 9.071560 9.026780 7.926134 6.719325 27 C 8.703312 9.610421 9.367391 8.153337 7.070790 28 C 10.083420 10.991873 10.726394 9.491417 8.431888 29 C 10.839668 11.847076 11.707863 10.528286 9.388233 30 C 10.316890 11.423176 11.445989 10.361346 9.133650 31 C 8.963294 10.092324 10.174556 9.141130 7.882820 32 H 7.927646 8.366029 8.089307 7.331504 6.835887 33 H 9.088174 10.046041 10.105996 9.215084 8.166710 34 H 5.106399 5.996898 5.840256 4.727610 3.540178 35 H 6.797108 8.065538 8.393978 7.543051 6.170796 36 H 2.929199 4.246260 5.260319 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388249 2.140641 1.082823 41 H 8.264939 9.057804 8.683159 7.416204 6.434552 42 H 11.916403 12.913084 12.745509 11.545515 10.426900 43 H 11.040929 12.199298 12.305708 11.267764 10.007583 44 H 7.077497 8.229759 8.540700 7.772465 6.543869 45 H 5.410120 6.503500 6.798514 6.086610 4.905051 46 H 6.455395 7.444987 7.325247 6.172119 4.940533 47 H 6.782288 7.941012 8.096692 7.135025 5.821083 48 H 7.837357 8.942377 8.944905 7.837915 6.554802 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628202 5.615845 6.433780 7.194033 7.204638 33 H 3.163558 3.684450 4.089097 4.080276 3.605658 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308982 8.319230 9.601306 10.029612 9.215253 37 H 8.331948 9.143303 10.509141 11.151447 10.504523 38 H 10.046879 10.631474 12.014665 12.839826 12.369445 39 H 8.150206 8.193492 9.479098 10.608567 10.582985 40 H 5.905625 6.140475 7.479551 8.485615 8.323474 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423101 46 H 3.319660 3.649160 4.728187 5.434030 5.217850 47 H 4.008035 4.724404 5.634197 5.957533 5.405630 48 H 2.672065 3.194740 3.927615 4.237059 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469361 0.000000 33 H 3.109173 4.161249 0.000000 34 H 4.434734 5.019569 4.977571 0.000000 35 H 2.827615 7.126666 4.781732 3.484903 0.000000 36 H 7.860467 8.791767 8.575362 5.232218 5.211303 37 H 9.129062 8.388738 9.262171 5.634221 6.806499 38 H 11.023189 9.118636 10.880946 7.019119 8.931715 39 H 9.438524 7.378215 9.491184 5.013389 8.081850 40 H 7.131171 6.475554 7.588393 2.757669 5.632772 41 H 3.363394 5.280730 4.246628 3.182433 4.521077 42 H 3.383813 7.972774 4.844636 6.933304 6.052138 43 H 2.132467 7.990596 4.104383 6.554245 4.562395 44 H 2.799278 5.158583 2.679490 3.644380 2.562176 45 H 4.098630 4.601344 3.784797 2.558906 3.028503 46 H 4.242484 7.413631 6.256968 2.654883 3.060090 47 H 4.429263 8.595241 6.840406 3.883498 2.514430 48 H 3.070038 7.888282 5.749635 3.755755 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316945 0.000000 38 H 4.708640 2.456096 0.000000 39 H 6.282625 4.951592 4.297981 0.000000 40 H 4.744286 4.292190 4.950895 2.470333 0.000000 41 H 8.222066 8.816208 10.101212 7.353721 5.458277 42 H 11.090891 12.233710 13.911016 11.584811 9.504038 43 H 9.722468 11.144722 13.113684 11.542259 9.239814 44 H 6.056758 7.088047 9.033720 8.287267 6.107888 45 H 4.864030 5.513193 7.319426 6.656511 4.598568 46 H 5.799459 6.885687 8.469023 6.399325 4.061676 47 H 5.351878 6.962880 8.869220 7.554665 5.163793 48 H 6.692011 8.110931 9.929661 8.105565 5.719750 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490843 6.387828 6.051266 4.763355 4.411024 47 H 4.893583 6.870732 5.983912 4.909989 4.828805 48 H 3.557776 5.132193 4.545771 4.418212 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724506 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598119180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000018 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2095 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2977 2777. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000254 0.000000577 0.000000235 2 9 0.000000321 0.000001081 0.000000670 3 9 -0.000000324 0.000000431 -0.000000014 4 8 -0.000000119 0.000000025 -0.000000155 5 7 0.000000762 -0.000000231 0.000000484 6 7 0.000000645 -0.000000768 0.000000004 7 7 0.000000938 -0.000000439 0.000000538 8 7 -0.000000203 0.000000178 -0.000000016 9 7 -0.000000294 -0.000002122 -0.000000897 10 6 0.000000900 -0.000000589 0.000000294 11 6 0.000000701 -0.000000043 0.000000587 12 6 0.000000553 0.000000419 0.000000374 13 6 0.000000018 0.000000112 0.000000194 14 6 -0.000000095 0.000000833 -0.000000012 15 6 -0.000000587 0.000000699 -0.000000113 16 6 0.000000073 0.000000221 0.000000156 17 6 0.000000035 0.000000149 0.000000020 18 6 -0.000000191 -0.000000078 -0.000000209 19 6 -0.000000922 -0.000001427 -0.000001346 20 6 -0.000000256 -0.000000473 -0.000000487 21 6 -0.000000118 -0.000000772 -0.000000271 22 6 -0.000000054 -0.000001165 -0.000000548 23 6 -0.000000129 -0.000001409 -0.000000648 24 6 -0.000000448 -0.000001121 -0.000000445 25 6 -0.000000463 -0.000000628 -0.000000520 26 6 0.000000050 0.000000574 0.000000220 27 6 -0.000000144 0.000000377 0.000000079 28 6 -0.000000126 0.000000626 -0.000000014 29 6 0.000000011 0.000000911 0.000000419 30 6 0.000000150 0.000001114 0.000000547 31 6 0.000000177 0.000000937 0.000000328 32 1 0.000000944 -0.000001109 0.000000243 33 1 0.000000862 0.000000222 0.000000724 34 1 -0.000000155 -0.000000172 -0.000000116 35 1 -0.000000006 0.000000894 0.000000331 36 1 -0.000000112 0.000000186 0.000000006 37 1 -0.000000002 -0.000000583 -0.000000182 38 1 -0.000000127 -0.000001250 -0.000000554 39 1 -0.000000642 -0.000001216 -0.000000896 40 1 -0.000000488 -0.000000570 -0.000000554 41 1 -0.000000245 0.000000087 -0.000000114 42 1 0.000000004 0.000001101 0.000000392 43 1 0.000000314 0.000001388 0.000000722 44 1 0.000000597 0.000000421 0.000000566 45 1 0.000000424 0.000000032 0.000000349 46 1 -0.000000690 0.000000553 -0.000000258 47 1 -0.000000701 0.000001011 -0.000000093 48 1 -0.000000584 0.000001010 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000116 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.96D-11 DEPred=-1.35D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.39281384D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22491 0.77509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93234 0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -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 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.674220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926445 6.673218 2 9 0 -1.990509 10.818677 2.821755 3 9 0 2.366501 9.377844 -0.055834 4 8 0 1.084621 8.418792 4.468695 5 7 0 1.126013 11.196779 5.089683 6 7 0 2.141842 10.917926 5.937927 7 7 0 2.704267 12.620402 4.567922 8 7 0 -0.492099 7.381576 6.489920 9 7 0 3.768867 4.254747 11.990737 10 6 0 3.060096 11.794865 5.586302 11 6 0 1.482607 12.211066 4.283782 12 6 0 -0.101955 10.427924 5.115416 13 6 0 -0.055168 9.191392 4.179112 14 6 0 -1.350965 8.338840 4.373506 15 6 0 -1.368153 7.117333 3.443824 16 6 0 -1.477973 7.879391 5.803050 17 6 0 -2.193709 7.228994 8.033990 18 6 0 -0.874368 7.013047 7.765469 19 6 0 2.985223 4.722718 11.279104 20 6 0 0.121157 6.430269 8.682392 21 6 0 -0.114467 6.371697 10.060250 22 6 0 0.818129 5.810358 10.914304 23 6 0 2.013882 5.302222 10.397590 24 6 0 2.264538 5.362461 9.024176 25 6 0 1.322716 5.922975 8.178259 26 6 0 0.069155 9.649633 2.729422 27 6 0 1.178337 9.295793 1.965430 28 6 0 1.282413 9.735489 0.657636 29 6 0 0.319161 10.525743 0.057530 30 6 0 -0.792650 10.886023 0.808264 31 6 0 -0.894024 10.445751 2.114491 32 1 0 4.017894 11.846076 6.084954 33 1 0 0.829191 12.615833 3.524556 34 1 0 0.914572 7.975124 5.322581 35 1 0 -2.207734 8.973997 4.140204 36 1 0 -2.743961 7.003287 8.934622 37 1 0 -1.027612 6.782476 10.475264 38 1 0 0.628746 5.771036 11.980546 39 1 0 3.191942 4.968411 8.625183 40 1 0 1.511639 5.964388 7.112849 41 1 0 1.953739 8.678758 2.398045 42 1 0 0.439327 10.848502 -0.969363 43 1 0 -1.581460 11.502762 0.394730 44 1 0 -0.929555 11.081280 4.840442 45 1 0 -0.240736 10.104605 6.146317 46 1 0 -0.485596 6.499240 3.616785 47 1 0 -2.258753 6.512942 3.627400 48 1 0 -1.376604 7.427121 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481299 3.872876 5.596756 2.846849 0.000000 6 N 5.975047 5.176553 6.192536 3.085779 1.352474 7 N 7.665007 5.323179 5.657507 4.504068 2.188566 8 N 2.551392 5.245411 7.416440 2.765359 4.374326 9 N 9.342163 12.661984 13.165585 9.006973 10.139085 10 C 7.252810 5.839886 6.177116 4.068097 2.084469 11 C 6.630486 4.017313 5.257440 3.817581 1.343656 12 C 4.117658 2.996699 5.825613 2.421327 1.449036 13 C 4.045111 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438756 3.849175 15 C 3.697956 3.804503 5.595101 2.959773 5.056837 16 C 1.734686 4.217845 7.166021 2.939106 4.277231 17 C 1.718449 6.332023 9.531964 4.987424 5.952548 18 C 2.540095 6.337894 8.790237 4.084418 5.353968 19 C 8.187594 11.551856 12.269223 7.978403 9.147626 20 C 3.984893 7.619995 9.491383 4.757911 6.052844 21 C 4.699828 8.700056 10.841000 6.074034 7.037525 22 C 6.072425 9.922755 11.639087 6.958507 7.939430 23 C 6.758344 10.191158 11.225378 6.762272 7.981729 24 C 6.291582 9.292241 9.928760 5.611218 7.128516 25 C 4.977368 7.977311 8.990322 4.477349 6.114818 26 C 5.273267 2.370106 3.620679 2.360342 3.013544 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346178 4.036953 4.669355 29 C 7.835443 3.614045 2.349921 4.948086 5.140415 30 C 6.923296 2.343832 3.605760 4.796888 4.701956 31 C 5.609934 1.357046 4.059773 3.683189 3.673739 32 H 8.040551 6.914111 6.821184 4.791938 3.126520 33 H 6.811626 3.416783 5.066269 4.309501 2.133411 34 H 4.120412 4.772779 5.744830 0.977179 3.236976 35 H 2.847218 2.277793 6.220406 3.354960 4.117783 36 H 2.453750 7.245138 10.610543 6.050305 6.880816 37 H 4.423548 8.705992 11.364856 6.574034 7.288941 38 H 6.769143 10.780660 12.684766 7.977865 8.784643 39 H 7.115257 9.734639 9.771618 5.798476 7.453885 40 H 4.919223 7.364961 7.985768 3.632904 5.623151 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867061 4.503062 2.590631 5.991024 6.107771 43 H 7.359310 2.554553 4.506071 5.763337 5.428316 44 H 4.184220 2.295579 6.143224 3.359158 2.073842 45 H 3.537510 3.824175 6.767019 2.722673 2.043850 46 H 4.194066 4.642669 5.468907 2.622215 5.180114 47 H 3.433969 4.388664 6.570148 3.939313 5.960976 48 H 4.592925 3.472680 4.882124 3.366123 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443885 6.430873 0.000000 9 N 9.147769 11.234578 7.628360 0.000000 10 C 1.317518 1.358390 5.736875 9.918293 0.000000 11 C 2.200682 1.319373 5.664846 11.310489 2.087643 12 C 2.439519 3.602997 3.364776 10.018055 3.476899 13 C 3.301697 4.418570 2.967521 10.000760 4.296874 14 C 4.615062 5.900380 2.476533 10.045632 5.733450 15 C 5.743267 6.937721 3.180565 10.374637 6.788144 16 C 4.727996 6.441572 1.300600 8.885655 5.997665 17 C 6.066193 8.066665 2.302805 7.749472 7.378403 18 C 5.261702 7.380607 1.381654 6.857168 6.564645 19 C 8.223142 10.367850 6.488264 1.157375 9.079034 20 C 5.635097 7.868867 2.467387 5.383664 6.855802 21 C 6.538553 8.783920 3.729573 4.825820 7.713936 22 C 7.252847 9.497936 4.874484 3.505066 8.320358 23 C 7.172245 9.381760 5.086603 2.591389 8.148464 24 C 6.356349 8.528145 4.254213 3.505784 7.336737 25 C 5.535303 7.732964 2.876031 4.827176 6.649498 26 C 4.024812 4.375999 4.427238 11.338635 4.659347 27 C 4.397771 4.489371 5.188988 11.516501 4.785090 28 C 5.478892 5.063075 6.534933 12.831998 5.629648 29 C 6.168877 5.515430 7.205524 13.915003 6.300057 30 C 5.909798 5.419551 6.682268 13.777844 6.204780 31 C 4.904905 4.867867 5.356780 12.554335 5.432186 32 H 2.098250 2.150949 6.358915 9.621256 1.081043 33 H 3.229598 2.145820 6.159273 12.256659 3.146701 34 H 3.247295 5.034990 1.921901 8.151841 4.388991 35 H 5.092099 6.132452 3.316681 10.937182 6.148050 36 H 6.940867 8.961207 3.345228 7.701380 8.237569 37 H 6.909038 9.105218 4.065546 5.629589 8.107734 38 H 8.080419 10.303814 5.830703 3.487061 9.115061 39 H 6.612170 8.674801 4.894371 3.488425 7.473464 40 H 5.129828 7.225063 2.532080 5.640190 6.222743 41 H 4.192854 4.561602 4.940471 10.718504 4.593379 42 H 7.114354 6.239480 8.278166 14.917360 7.123255 43 H 6.703137 6.085401 7.437891 14.684247 6.970063 44 H 3.265676 3.955733 4.074305 10.945476 4.121022 45 H 2.526182 4.182536 2.756109 9.189941 3.750479 46 H 5.640560 6.967676 3.005572 9.657188 6.670425 47 H 6.641359 7.925731 3.474134 10.553533 7.747655 48 H 6.090946 6.952287 4.187137 11.338851 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544549 1.563242 0.000000 15 C 5.897328 3.918863 2.562479 1.535149 0.000000 16 C 5.462290 2.976791 2.526440 1.506924 2.481681 17 C 7.238812 4.809019 4.825397 3.916775 4.665151 18 C 6.685572 4.390990 4.275305 3.672912 4.351012 19 C 10.357014 8.948246 8.923167 8.919986 9.277805 20 C 7.390462 5.362308 5.285302 4.937235 5.489325 21 C 8.367584 6.395665 6.522422 6.143097 6.775308 22 C 9.239828 7.469644 7.586623 7.340316 7.892786 23 C 9.240835 7.658391 7.620766 7.538755 7.942773 24 C 8.365772 6.821848 6.596696 6.599957 6.885953 25 C 7.398149 5.630743 5.345493 5.240336 5.575136 26 C 3.312827 2.515549 1.525465 2.537308 2.998127 27 C 3.737131 3.583752 2.536301 3.621044 3.662779 28 C 4.395167 4.718871 3.806042 4.763717 4.652214 29 C 4.696288 5.076329 4.348339 5.118546 5.092276 30 C 4.360248 4.386169 3.844252 4.417104 4.634696 31 C 3.670222 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222013 6.637350 7.638461 33 H 1.080377 2.860911 3.596850 4.875087 5.921853 34 H 4.398292 2.663170 1.930602 2.483081 3.078371 35 H 4.910992 2.738475 2.163866 1.091745 2.153379 36 H 8.161810 5.770153 5.884920 4.952567 5.661688 37 H 8.608440 6.547833 6.811025 6.305417 7.047641 38 H 10.071903 8.327697 8.545697 8.269216 8.869934 39 H 8.615431 7.278359 6.938649 7.076338 7.229026 40 H 6.857511 5.149426 4.634140 4.619148 4.804605 41 H 4.031769 3.830087 2.733258 3.865108 3.816631 42 H 5.526349 6.123267 5.431144 6.168451 6.055149 43 H 5.001492 5.062518 4.689728 5.088633 5.345509 44 H 2.721178 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737406 4.183100 46 H 6.078129 4.222278 2.783731 2.169243 1.091266 47 H 6.848154 4.710950 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289558 6.767929 27 C 4.877449 7.243603 6.562392 10.531969 7.378783 28 C 6.126999 8.530918 7.911049 11.867730 8.756124 29 C 6.576007 8.989271 8.554289 12.911495 9.549888 30 C 5.870042 8.218756 7.962997 12.723881 9.093441 31 C 4.531298 6.861281 6.611913 11.480061 7.764793 32 H 6.783703 7.981241 7.079304 8.876251 7.159764 33 H 5.740072 7.647938 7.230399 11.273099 8.084911 34 H 2.442189 4.191642 3.177042 7.095484 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291425 9.776882 6.921494 42 H 7.639190 10.054555 9.629838 13.929528 10.619716 43 H 6.510718 8.774864 8.659406 13.612244 9.864807 44 H 3.388136 5.161099 5.010923 9.859674 6.123437 45 H 2.569078 3.955572 3.546953 8.106604 4.479218 46 H 2.769365 4.791857 4.198418 8.597310 5.102281 47 H 2.685191 4.464862 4.392065 9.447367 5.587821 48 H 3.436920 5.698829 5.407264 10.257766 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071565 9.026780 7.926127 6.719317 27 C 8.703321 9.610430 9.367394 8.153333 7.070785 28 C 10.083429 10.991882 10.726398 9.491414 8.431884 29 C 10.839675 11.847083 11.707865 10.528282 9.388229 30 C 10.316895 11.423180 11.445988 10.361339 9.133644 31 C 8.963298 10.092326 10.174553 9.141122 7.882812 32 H 7.927687 8.366064 8.089310 7.331477 6.835864 33 H 9.088181 10.046044 10.105989 9.215067 8.166693 34 H 5.106408 5.996906 5.840257 4.727602 3.540168 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264950 9.057815 8.683164 7.416201 6.434548 42 H 11.916410 12.913091 12.745511 11.545512 10.426897 43 H 11.040932 12.199300 12.305705 11.267756 10.007576 44 H 7.077495 8.229752 8.540681 7.772436 6.543841 45 H 5.410122 6.503496 6.798493 6.086576 4.905018 46 H 6.455404 7.445001 7.325268 6.172145 4.940559 47 H 6.782291 7.941019 8.096710 7.135051 5.821108 48 H 7.837363 8.942387 8.944921 7.837935 6.554820 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628189 5.615827 6.433756 7.194008 7.204617 33 H 3.163580 3.684487 4.089135 4.080303 3.605670 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045923 4.093914 36 H 7.308986 8.319233 9.601308 10.029614 9.215256 37 H 8.331960 9.143318 10.509155 11.151459 10.504533 38 H 10.046888 10.631487 12.014677 12.839836 12.369452 39 H 8.150193 8.193483 9.479090 10.608558 10.582974 40 H 5.905610 6.140462 7.479541 8.485605 8.323463 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319659 3.649158 4.728185 5.434028 5.217848 47 H 4.008035 4.724404 5.634197 5.957532 5.405629 48 H 2.672065 3.194741 3.927615 4.237058 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109181 4.161249 0.000000 34 H 4.434734 5.019571 4.977586 0.000000 35 H 2.827615 7.126664 4.781726 3.484904 0.000000 36 H 7.860471 8.791809 8.575366 5.232224 5.211302 37 H 9.129072 8.388802 9.262188 5.634237 6.806500 38 H 11.023195 9.118686 10.880955 7.019130 8.931715 39 H 9.438511 7.378160 9.491157 5.013374 8.081847 40 H 7.131158 6.475503 7.588367 2.757645 5.632770 41 H 3.363394 5.280714 4.246669 3.182434 4.521078 42 H 3.383813 7.972746 4.844663 6.933305 6.052138 43 H 2.132467 7.990575 4.104385 6.554245 4.562395 44 H 2.799280 5.158583 2.679477 3.644375 2.562170 45 H 4.098632 4.601350 3.784791 2.558900 3.028505 46 H 4.242482 7.413632 6.256986 2.654891 3.060090 47 H 4.429262 8.595242 6.840413 3.883504 2.514431 48 H 3.070036 7.888277 5.749649 3.755762 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316936 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816225 10.101227 7.353712 5.458264 42 H 11.090893 12.233722 13.911027 11.584803 9.504029 43 H 9.722470 11.144730 13.113688 11.542247 9.239804 44 H 6.056765 7.088057 9.033719 8.287230 6.107852 45 H 4.864047 5.513212 7.319430 6.656467 4.598522 46 H 5.799453 6.885691 8.469034 6.399357 4.061709 47 H 5.351865 6.962873 8.869223 7.554700 5.163828 48 H 6.692004 8.110932 9.929668 8.105590 5.719774 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973429 4.512979 0.000000 45 H 4.571466 7.186707 6.069030 1.770219 0.000000 46 H 3.490843 6.387825 6.051263 4.763352 4.411025 47 H 4.893584 6.870731 5.983910 4.909985 4.828806 48 H 3.557778 5.132192 4.545768 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595755106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1284 220. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000046 0.000000614 0.000000174 2 9 0.000000316 0.000001069 0.000000638 3 9 -0.000000300 0.000000439 -0.000000046 4 8 -0.000000174 0.000000015 -0.000000056 5 7 0.000000586 -0.000000265 0.000000478 6 7 0.000000638 -0.000000466 0.000000217 7 7 0.000001087 -0.000000489 0.000000561 8 7 -0.000000179 0.000000075 -0.000000210 9 7 -0.000000475 -0.000002038 -0.000001066 10 6 0.000000893 -0.000000697 0.000000283 11 6 0.000000835 -0.000000065 0.000000478 12 6 0.000000433 0.000000179 0.000000360 13 6 0.000000066 0.000000383 0.000000096 14 6 -0.000000143 0.000000608 0.000000165 15 6 -0.000000501 0.000000762 -0.000000096 16 6 -0.000000249 0.000000456 -0.000000009 17 6 -0.000000081 0.000000222 0.000000025 18 6 -0.000000225 -0.000000131 -0.000000026 19 6 -0.000000429 -0.000001694 -0.000000918 20 6 -0.000000196 -0.000000512 -0.000000370 21 6 -0.000000094 -0.000000710 -0.000000325 22 6 -0.000000156 -0.000001082 -0.000000521 23 6 -0.000000402 -0.000001282 -0.000000727 24 6 -0.000000469 -0.000001130 -0.000000715 25 6 -0.000000441 -0.000000713 -0.000000524 26 6 0.000000042 0.000000526 0.000000219 27 6 -0.000000207 0.000000425 0.000000097 28 6 -0.000000133 0.000000587 0.000000128 29 6 0.000000014 0.000000937 0.000000353 30 6 0.000000138 0.000001118 0.000000522 31 6 0.000000267 0.000000845 0.000000485 32 1 0.000000902 -0.000001061 0.000000233 33 1 0.000000844 0.000000204 0.000000640 34 1 -0.000000109 -0.000000150 -0.000000163 35 1 -0.000000011 0.000000856 0.000000328 36 1 -0.000000065 0.000000181 0.000000023 37 1 0.000000017 -0.000000519 -0.000000183 38 1 -0.000000081 -0.000001216 -0.000000533 39 1 -0.000000632 -0.000001295 -0.000000885 40 1 -0.000000515 -0.000000597 -0.000000575 41 1 -0.000000243 0.000000117 -0.000000134 42 1 -0.000000008 0.000001103 0.000000387 43 1 0.000000288 0.000001386 0.000000693 44 1 0.000000626 0.000000433 0.000000588 45 1 0.000000500 0.000000045 0.000000309 46 1 -0.000000735 0.000000548 -0.000000289 47 1 -0.000000708 0.000000990 -0.000000103 48 1 -0.000000577 0.000000988 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000025 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.09D-11 DEPred=-6.67D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.61418997D-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: 0.90534 0.09466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 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-0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 0.00000 0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 0.00000 -0.00000 0.00000 0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.246946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977886 7.926435 6.673214 2 9 0 -1.990510 10.818679 2.821756 3 9 0 2.366499 9.377846 -0.055834 4 8 0 1.084619 8.418791 4.468694 5 7 0 1.126015 11.196775 5.089685 6 7 0 2.141839 10.917921 5.937936 7 7 0 2.704277 12.620389 4.567926 8 7 0 -0.492100 7.381577 6.489919 9 7 0 3.768872 4.254760 11.990739 10 6 0 3.060098 11.794855 5.586310 11 6 0 1.482616 12.211056 4.283781 12 6 0 -0.101956 10.427924 5.115416 13 6 0 -0.055170 9.191392 4.179111 14 6 0 -1.350968 8.338840 4.373505 15 6 0 -1.368157 7.117334 3.443822 16 6 0 -1.477975 7.879390 5.803048 17 6 0 -2.193712 7.228986 8.033987 18 6 0 -0.874369 7.013045 7.765467 19 6 0 2.985227 4.722728 11.279104 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114467 6.371698 10.060249 22 6 0 0.818130 5.810362 10.914304 23 6 0 2.013884 5.302229 10.397590 24 6 0 2.264541 5.362468 9.024176 25 6 0 1.322717 5.922979 8.178259 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178335 9.295794 1.965429 28 6 0 1.282412 9.735491 0.657636 29 6 0 0.319159 10.525746 0.057531 30 6 0 -0.792652 10.886025 0.808265 31 6 0 -0.894026 10.445753 2.114492 32 1 0 4.017894 11.846065 6.084967 33 1 0 0.829205 12.615823 3.524550 34 1 0 0.914571 7.975124 5.322581 35 1 0 -2.207736 8.973998 4.140205 36 1 0 -2.743964 7.003275 8.934617 37 1 0 -1.027613 6.782475 10.475262 38 1 0 0.628748 5.771041 11.980545 39 1 0 3.191946 4.968419 8.625184 40 1 0 1.511641 5.964391 7.112849 41 1 0 1.953737 8.678758 2.398044 42 1 0 0.439326 10.848505 -0.969362 43 1 0 -1.581461 11.502765 0.394731 44 1 0 -0.929554 11.081282 4.840442 45 1 0 -0.240739 10.104605 6.146316 46 1 0 -0.485600 6.499241 3.616781 47 1 0 -2.258757 6.512944 3.627397 48 1 0 -1.376608 7.427124 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648254 4.234180 4.799412 0.000000 5 N 5.481304 3.872879 5.596756 2.846847 0.000000 6 N 5.975049 5.176556 6.192542 3.085779 1.352474 7 N 7.665013 5.323185 5.657502 4.504060 2.188566 8 N 2.551392 5.245410 7.416439 2.765358 4.374321 9 N 9.342163 12.661981 13.165583 9.006971 10.139073 10 C 7.252812 5.839891 6.177120 4.068094 2.084469 11 C 6.630494 4.017318 5.257432 3.817574 1.343656 12 C 4.117664 2.996699 5.825612 2.421326 1.449036 13 C 4.045113 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438757 3.849175 15 C 3.697952 3.804502 5.595101 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277230 17 C 1.718449 6.332025 9.531963 4.987424 5.952550 18 C 2.540095 6.337894 8.790237 4.084418 5.353965 19 C 8.187594 11.551854 12.269220 7.978401 9.147615 20 C 3.984893 7.619994 9.491382 4.757910 6.052837 21 C 4.699828 8.700055 10.840999 6.074033 7.037518 22 C 6.072425 9.922753 11.639085 6.958505 7.939421 23 C 6.758344 10.191156 11.225376 6.762270 7.981719 24 C 6.291581 9.292240 9.928758 5.611216 7.128506 25 C 4.977368 7.977310 8.990321 4.477347 6.114810 26 C 5.273268 2.370106 3.620679 2.360342 3.013545 27 C 6.427484 3.618570 2.346055 2.654101 3.657518 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140416 30 C 6.923298 2.343832 3.605760 4.796888 4.701958 31 C 5.609936 1.357046 4.059773 3.683188 3.673742 32 H 8.040552 6.914116 6.821191 4.791936 3.126520 33 H 6.811636 3.416788 5.066253 4.309491 2.133411 34 H 4.120413 4.772780 5.744830 0.977179 3.236971 35 H 2.847219 2.277794 6.220407 3.354960 4.117784 36 H 2.453750 7.245141 10.610543 6.050305 6.880819 37 H 4.423549 8.705991 11.364855 6.574033 7.288936 38 H 6.769143 10.780658 12.684764 7.977863 8.784635 39 H 7.115256 9.734637 9.771616 5.798474 7.453874 40 H 4.919222 7.364961 7.985766 3.632903 5.623143 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590631 5.991024 6.107773 43 H 7.359313 2.554553 4.506071 5.763337 5.428319 44 H 4.184230 2.295579 6.143222 3.359158 2.073843 45 H 3.537516 3.824174 6.767018 2.722674 2.043850 46 H 4.194062 4.642668 5.468906 2.622216 5.180114 47 H 3.433963 4.388663 6.570148 3.939314 5.960976 48 H 4.592922 3.472678 4.882124 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430866 0.000000 9 N 9.147753 11.234557 7.628360 0.000000 10 C 1.317518 1.358390 5.736867 9.918271 0.000000 11 C 2.200682 1.319373 5.664841 11.310473 2.087643 12 C 2.439518 3.602997 3.364774 10.018050 3.476899 13 C 3.301698 4.418568 2.967520 10.000758 4.296874 14 C 4.615062 5.900379 2.476533 10.045632 5.733449 15 C 5.743268 6.937718 3.180568 10.374642 6.788144 16 C 4.727994 6.441571 1.300600 8.885655 5.997663 17 C 6.066191 8.066666 2.302805 7.749472 7.378401 18 C 5.261696 7.380602 1.381654 6.857168 6.564638 19 C 8.223126 10.367830 6.488264 1.157375 9.079014 20 C 5.635087 7.868856 2.467387 5.383664 6.855790 21 C 6.538542 8.783910 3.729573 4.825820 7.713924 22 C 7.252834 9.497922 4.874484 3.505066 8.320342 23 C 7.172230 9.381743 5.086603 2.591389 8.148446 24 C 6.356335 8.528127 4.254213 3.505784 7.336718 25 C 5.535292 7.732950 2.876032 4.827176 6.649482 26 C 4.024816 4.375999 4.427237 11.338632 4.659350 27 C 4.397777 4.489367 5.188987 11.516498 4.785093 28 C 5.478898 5.063073 6.534932 12.831996 5.629652 29 C 6.168884 5.515431 7.205523 13.915001 6.300063 30 C 5.909804 5.419555 6.682267 13.777841 6.204786 31 C 4.904910 4.867870 5.356779 12.554332 5.432191 32 H 2.098250 2.150949 6.358906 9.621230 1.081043 33 H 3.229598 2.145821 6.159269 12.256645 3.146701 34 H 3.247292 5.034981 1.921900 8.151839 4.388985 35 H 5.092099 6.132453 3.316681 10.937181 6.148051 36 H 6.940866 8.961210 3.345228 7.701380 8.237568 37 H 6.909028 9.105211 4.065545 5.629589 8.107724 38 H 8.080405 10.303801 5.830703 3.487061 9.115045 39 H 6.612156 8.674780 4.894372 3.488425 7.473444 40 H 5.129818 7.225048 2.532081 5.640190 6.222728 41 H 4.192859 4.561595 4.940470 10.718502 4.593380 42 H 7.114360 6.239481 8.278165 14.917357 7.123262 43 H 6.703142 6.085407 7.437891 14.684244 6.970070 44 H 3.265675 3.955735 4.074305 10.945472 4.121023 45 H 2.526180 4.182536 2.756107 9.189937 3.750477 46 H 5.640561 6.967671 3.005575 9.657194 6.670423 47 H 6.641359 7.925729 3.474138 10.553539 7.747654 48 H 6.090948 6.952285 4.187139 11.338855 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897325 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976793 2.526440 1.506924 2.481680 17 C 7.238816 4.809023 4.825398 3.916775 4.665150 18 C 6.685570 4.390990 4.275305 3.672912 4.351014 19 C 10.357000 8.948241 8.923165 8.919986 9.277809 20 C 7.390455 5.362306 5.285301 4.937235 5.489328 21 C 8.367578 6.395662 6.522421 6.143097 6.775310 22 C 9.239819 7.469641 7.586622 7.340316 7.892789 23 C 9.240822 7.658387 7.620764 7.538756 7.942777 24 C 8.365758 6.821844 6.596694 6.599957 6.885957 25 C 7.398137 5.630740 5.345491 5.240337 5.575140 26 C 3.312824 2.515548 1.525464 2.537308 2.998127 27 C 3.737124 3.583752 2.536301 3.621044 3.662779 28 C 4.395161 4.718871 3.806042 4.763717 4.652213 29 C 4.696286 5.076328 4.348339 5.118546 5.092276 30 C 4.360249 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222013 6.637349 7.638461 33 H 1.080377 2.860912 3.596845 4.875086 5.921849 34 H 4.398284 2.663170 1.930603 2.483083 3.078373 35 H 4.910994 2.738476 2.163866 1.091745 2.153379 36 H 8.161816 5.770158 5.884922 4.952567 5.661686 37 H 8.608437 6.547831 6.811024 6.305416 7.047642 38 H 10.071895 8.327694 8.545696 8.269216 8.869937 39 H 8.615415 7.278355 6.938647 7.076339 7.229031 40 H 6.857499 5.149423 4.634139 4.619149 4.804609 41 H 4.031760 3.830086 2.733258 3.865108 3.816631 42 H 5.526347 6.123266 5.431144 6.168451 6.055148 43 H 5.001495 5.062517 4.689727 5.088633 5.345508 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183101 46 H 6.078125 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289556 6.767928 27 C 4.877449 7.243603 6.562391 10.531967 7.378782 28 C 6.126999 8.530918 7.911048 11.867728 8.756123 29 C 6.576007 8.989272 8.554289 12.911493 9.549887 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783699 7.981237 7.079294 8.876226 7.159749 33 H 5.740073 7.647945 7.230399 11.273087 8.084906 34 H 2.442190 4.191643 3.177042 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742077 2.723901 4.581659 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784257 4.022106 2.686751 4.590302 2.148011 41 H 4.899969 7.146119 6.291424 9.776880 6.921493 42 H 7.639190 10.054556 9.629838 13.929525 10.619715 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388140 5.161106 5.010926 9.859670 6.123437 45 H 2.569079 3.955576 3.546953 8.106600 4.479216 46 H 2.769365 4.791856 4.198420 8.597316 5.102285 47 H 2.685191 4.464861 4.392067 9.447373 5.587824 48 H 3.436919 5.698827 5.407265 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071564 9.026778 7.926125 6.719316 27 C 8.703320 9.610428 9.367392 8.153331 7.070783 28 C 10.083428 10.991880 10.726396 9.491413 8.431883 29 C 10.839673 11.847081 11.707863 10.528280 9.388228 30 C 10.316894 11.423178 11.445986 10.361338 9.133643 31 C 8.963297 10.092324 10.174551 9.141120 7.882811 32 H 7.927671 8.366044 8.089287 7.331455 6.835846 33 H 9.088177 10.046037 10.105978 9.215055 8.166683 34 H 5.106407 5.996904 5.840255 4.727600 3.540167 35 H 6.797107 8.065536 8.393976 7.543049 6.170794 36 H 2.929196 4.246259 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683162 7.416199 6.434547 42 H 11.916409 12.913089 12.745509 11.545511 10.426895 43 H 11.040931 12.199299 12.305703 11.267755 10.007575 44 H 7.077495 8.229751 8.540678 7.772433 6.543840 45 H 5.410120 6.503493 6.798490 6.086573 4.905016 46 H 6.455408 7.445005 7.325273 6.172151 4.940564 47 H 6.782294 7.941024 8.096715 7.135057 5.821113 48 H 7.837364 8.942389 8.944924 7.837939 6.554823 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615832 6.433764 7.194016 7.204625 33 H 3.163572 3.684473 4.089121 4.080293 3.605666 34 H 3.200498 3.617209 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308987 8.319233 9.601308 10.029615 9.215257 37 H 8.331959 9.143316 10.509154 11.151458 10.504531 38 H 10.046886 10.631485 12.014675 12.839834 12.369450 39 H 8.150191 8.193481 9.479089 10.608556 10.582972 40 H 5.905609 6.140461 7.479540 8.485604 8.323462 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974348 4.039223 45 H 3.460954 4.488626 5.708051 6.128961 5.423101 46 H 3.319658 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672064 3.194741 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019565 4.977578 0.000000 35 H 2.827616 7.126664 4.781729 3.484905 0.000000 36 H 7.860473 8.791805 8.575374 5.232225 5.211302 37 H 9.129071 8.388789 9.262187 5.634236 6.806498 38 H 11.023193 9.118666 10.880950 7.019129 8.931713 39 H 9.438509 7.378137 9.491142 5.013372 8.081847 40 H 7.131157 6.475487 7.588356 2.757644 5.632771 41 H 3.363394 5.280718 4.246653 3.182433 4.521078 42 H 3.383813 7.972755 4.844653 6.933305 6.052139 43 H 2.132467 7.990583 4.104385 6.554245 4.562396 44 H 2.799279 5.158583 2.679481 3.644376 2.562173 45 H 4.098631 4.601348 3.784793 2.558900 3.028503 46 H 4.242481 7.413631 6.256980 2.654894 3.060090 47 H 4.429262 8.595241 6.840410 3.883507 2.514430 48 H 3.070035 7.888278 5.749643 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816223 10.101225 7.353710 5.458262 42 H 11.090894 12.233721 13.911025 11.584802 9.504028 43 H 9.722472 11.144729 13.113686 11.542246 9.239803 44 H 6.056773 7.088058 9.033717 8.287227 6.107850 45 H 4.864051 5.513210 7.319427 6.656464 4.598520 46 H 5.799452 6.885693 8.469038 6.399364 4.061714 47 H 5.351862 6.962874 8.869227 7.554706 5.163834 48 H 6.692002 8.110933 9.929671 8.105595 5.719778 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512978 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490842 6.387824 6.051262 4.763354 4.411026 47 H 4.893584 6.870730 5.983909 4.909987 4.828807 48 H 3.557778 5.132191 4.545767 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598168146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000007 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3314 1967. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 0.000000653 0.000000198 2 9 0.000000313 0.000001064 0.000000630 3 9 -0.000000276 0.000000437 -0.000000070 4 8 -0.000000158 -0.000000027 -0.000000060 5 7 0.000000672 -0.000000302 0.000000524 6 7 0.000000680 -0.000000557 0.000000074 7 7 0.000001069 -0.000000368 0.000000637 8 7 -0.000000169 -0.000000003 -0.000000340 9 7 -0.000000467 -0.000002066 -0.000001054 10 6 0.000000814 -0.000000734 0.000000260 11 6 0.000000764 -0.000000066 0.000000552 12 6 0.000000503 0.000000173 0.000000360 13 6 0.000000060 0.000000356 0.000000113 14 6 -0.000000135 0.000000587 0.000000229 15 6 -0.000000552 0.000000812 -0.000000082 16 6 -0.000000294 0.000000508 -0.000000021 17 6 -0.000000148 0.000000273 0.000000011 18 6 -0.000000255 -0.000000161 0.000000081 19 6 -0.000000518 -0.000001635 -0.000001002 20 6 -0.000000204 -0.000000501 -0.000000364 21 6 -0.000000102 -0.000000696 -0.000000259 22 6 -0.000000126 -0.000001114 -0.000000559 23 6 -0.000000360 -0.000001314 -0.000000696 24 6 -0.000000492 -0.000001130 -0.000000662 25 6 -0.000000342 -0.000000756 -0.000000558 26 6 0.000000049 0.000000562 0.000000177 27 6 -0.000000206 0.000000424 0.000000093 28 6 -0.000000146 0.000000573 0.000000182 29 6 0.000000012 0.000000957 0.000000308 30 6 0.000000121 0.000001116 0.000000543 31 6 0.000000302 0.000000823 0.000000491 32 1 0.000000911 -0.000001065 0.000000214 33 1 0.000000829 0.000000253 0.000000644 34 1 -0.000000162 -0.000000102 -0.000000176 35 1 0.000000013 0.000000866 0.000000310 36 1 -0.000000054 0.000000193 0.000000039 37 1 0.000000013 -0.000000519 -0.000000180 38 1 -0.000000102 -0.000001218 -0.000000528 39 1 -0.000000628 -0.000001286 -0.000000900 40 1 -0.000000504 -0.000000583 -0.000000579 41 1 -0.000000255 0.000000131 -0.000000141 42 1 -0.000000010 0.000001098 0.000000384 43 1 0.000000279 0.000001385 0.000000694 44 1 0.000000612 0.000000423 0.000000576 45 1 0.000000468 0.000000045 0.000000323 46 1 -0.000000700 0.000000533 -0.000000281 47 1 -0.000000682 0.000000992 -0.000000110 48 1 -0.000000571 0.000000964 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000596 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 0.000000052 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.64D-11 DEPred=-1.25D-12 R= 2.12D+01 Trust test= 2.12D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.76596390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 -0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 -0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 0.00000 0.00000 1.26883 D6 -0.83884 0.00000 0.00000 0.00000 0.00000 -0.83884 D7 -2.93754 0.00000 0.00000 0.00000 0.00000 -2.93753 D8 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 0.00000 0.00000 0.00001 0.00001 3.11799 D10 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000031 0.000004 NO Predicted change in Energy=-2.493533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977873 7.926472 6.673227 2 9 0 -1.990500 10.818673 2.821757 3 9 0 2.366505 9.377836 -0.055835 4 8 0 1.084629 8.418787 4.468697 5 7 0 1.126014 11.196790 5.089670 6 7 0 2.141870 10.917931 5.937879 7 7 0 2.704228 12.620457 4.567907 8 7 0 -0.492097 7.381572 6.489924 9 7 0 3.768846 4.254705 11.990738 10 6 0 3.060099 11.794896 5.586253 11 6 0 1.482567 12.211107 4.283789 12 6 0 -0.101945 10.427921 5.115418 13 6 0 -0.055158 9.191389 4.179114 14 6 0 -1.350957 8.338839 4.373508 15 6 0 -1.368143 7.117328 3.443832 16 6 0 -1.477968 7.879396 5.803054 17 6 0 -2.193704 7.229020 8.034001 18 6 0 -0.874366 7.013053 7.765476 19 6 0 2.985206 4.722685 11.279106 20 6 0 0.121155 6.430266 8.682397 21 6 0 -0.114475 6.371682 10.060255 22 6 0 0.818116 5.810333 10.914307 23 6 0 2.013870 5.302200 10.397593 24 6 0 2.264533 5.362453 9.024182 25 6 0 1.322715 5.922976 8.178266 26 6 0 0.069163 9.649629 2.729423 27 6 0 1.178345 9.295789 1.965430 28 6 0 1.282418 9.735482 0.657635 29 6 0 0.319164 10.525734 0.057529 30 6 0 -0.792646 10.886014 0.808264 31 6 0 -0.894017 10.445746 2.114492 32 1 0 4.017911 11.846110 6.084880 33 1 0 0.829122 12.615886 3.524593 34 1 0 0.914579 7.975119 5.322582 35 1 0 -2.207725 8.973995 4.140203 36 1 0 -2.743956 7.003325 8.934635 37 1 0 -1.027621 6.782456 10.475269 38 1 0 0.628728 5.771001 11.980548 39 1 0 3.191938 4.968404 8.625189 40 1 0 1.511644 5.964398 7.112857 41 1 0 1.953748 8.678756 2.398045 42 1 0 0.439329 10.848490 -0.969365 43 1 0 -1.581457 11.502752 0.394730 44 1 0 -0.929554 11.081269 4.840451 45 1 0 -0.240715 10.104602 6.146320 46 1 0 -0.485587 6.499235 3.616797 47 1 0 -2.258744 6.512938 3.627409 48 1 0 -1.376592 7.427111 2.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916661 0.000000 3 F 8.714879 5.416645 0.000000 4 O 4.648252 4.234180 4.799414 0.000000 5 N 5.481288 3.872862 5.596753 2.846862 0.000000 6 N 5.975059 5.176538 6.192492 3.085770 1.352474 7 N 7.664994 5.323150 5.657530 4.504106 2.188566 8 N 2.551392 5.245410 7.416444 2.765364 4.374344 9 N 9.342163 12.661988 13.165598 9.006981 10.139125 10 C 7.252815 5.839863 6.177087 4.068111 2.084469 11 C 6.630463 4.017288 5.257482 3.817622 1.343657 12 C 4.117643 2.996699 5.825614 2.421327 1.449036 13 C 4.045106 2.869846 4.882009 1.407084 2.499183 14 C 2.847035 2.994416 5.875213 2.438756 3.849176 15 C 3.697964 3.804506 5.595102 2.959769 5.056838 16 C 1.734686 4.217839 7.166023 2.939107 4.277235 17 C 1.718449 6.332013 9.531966 4.987425 5.952547 18 C 2.540095 6.337890 8.790242 4.084422 5.353981 19 C 8.187594 11.551860 12.269234 7.978410 9.147664 20 C 3.984893 7.619994 9.491390 4.757916 6.052866 21 C 4.699827 8.700060 10.841010 6.074044 7.037556 22 C 6.072424 9.922760 11.639099 6.958517 7.939466 23 C 6.758344 10.191160 11.225388 6.762279 7.981763 24 C 6.291583 9.292240 9.928767 5.611221 7.128542 25 C 4.977369 7.977307 8.990327 4.477350 6.114837 26 C 5.273262 2.370106 3.620679 2.360342 3.013537 27 C 6.427482 3.618570 2.346055 2.654102 3.657515 28 C 7.590122 4.070470 1.346178 4.036954 4.669349 29 C 7.835437 3.614045 2.349921 4.948087 5.140405 30 C 6.923287 2.343832 3.605760 4.796889 4.701944 31 C 5.609925 1.357046 4.059773 3.683189 3.673728 32 H 8.040566 6.914087 6.821136 4.791944 3.126520 33 H 6.811587 3.416756 5.066358 4.309554 2.133411 34 H 4.120412 4.772778 5.744831 0.977179 3.236993 35 H 2.847217 2.277789 6.220402 3.354960 4.117781 36 H 2.453749 7.245126 10.610545 6.050306 6.880812 37 H 4.423548 8.705999 11.364869 6.574046 7.288975 38 H 6.769142 10.780667 12.684780 7.977877 8.784684 39 H 7.115258 9.734636 9.771623 5.798476 7.453907 40 H 4.919225 7.364953 7.985769 3.632898 5.623160 41 H 6.569931 4.507313 2.584688 2.260652 3.777630 42 H 8.867055 4.503062 2.590630 5.991025 6.107762 43 H 7.359299 2.554553 4.506072 5.763337 5.428302 44 H 4.184187 2.295580 6.143233 3.359158 2.073840 45 H 3.537501 3.824181 6.767017 2.722669 2.043852 46 H 4.194075 4.642671 5.468912 2.622210 5.180119 47 H 3.433982 4.388665 6.570149 3.939310 5.960978 48 H 4.592933 3.472685 4.882122 3.366118 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443914 6.430906 0.000000 9 N 9.147827 11.234662 7.628361 0.000000 10 C 1.317518 1.358390 5.736911 9.918378 0.000000 11 C 2.200682 1.319373 5.664869 11.310547 2.087643 12 C 2.439520 3.602997 3.364778 10.018066 3.476900 13 C 3.301687 4.418583 2.967524 10.000767 4.296873 14 C 4.615064 5.900387 2.476532 10.045632 5.733454 15 C 5.743261 6.937736 3.180559 10.374626 6.788147 16 C 4.728012 6.441583 1.300600 8.885655 5.997682 17 C 6.066218 8.066668 2.302805 7.749472 7.378424 18 C 5.261736 7.380633 1.381654 6.857168 6.564682 19 C 8.223198 10.367928 6.488265 1.157375 9.079116 20 C 5.635140 7.868910 2.467387 5.383664 6.855856 21 C 6.538613 8.783971 3.729576 4.825820 7.714005 22 C 7.252911 9.497999 4.874486 3.505066 8.320436 23 C 7.172299 9.381829 5.086604 2.591389 8.148540 24 C 6.356387 8.528208 4.254212 3.505784 7.336798 25 C 5.535334 7.733014 2.876029 4.827176 6.649547 26 C 4.024785 4.376003 4.427241 11.338643 4.659329 27 C 4.397735 4.489390 5.188993 11.516511 4.785070 28 C 5.478852 5.063087 6.534936 12.832009 5.629619 29 C 6.168840 5.515425 7.205526 13.915013 6.300023 30 C 5.909768 5.419533 6.682268 13.777852 6.204748 31 C 4.904881 4.867851 5.356781 12.554342 5.432160 32 H 2.098250 2.150949 6.358956 9.621362 1.081043 33 H 3.229599 2.145821 6.159290 12.256710 3.146701 34 H 3.247303 5.035031 1.921906 8.151848 4.389018 35 H 5.092102 6.132445 3.316682 10.937184 6.148049 36 H 6.940892 8.961205 3.345228 7.701381 8.237589 37 H 6.909105 9.105266 4.065550 5.629589 8.107804 38 H 8.080491 10.303882 5.830706 3.487061 9.115146 39 H 6.612197 8.674866 4.894369 3.488425 7.473520 40 H 5.129839 7.225105 2.532075 5.640190 6.222776 41 H 4.192817 4.561637 4.940477 10.718515 4.593366 42 H 7.114315 6.239473 8.278168 14.917371 7.123219 43 H 6.703109 6.085373 7.437890 14.684254 6.970028 44 H 3.265681 3.955723 4.074296 10.945480 4.121021 45 H 2.526195 4.182535 2.756111 9.189945 3.750486 46 H 5.640551 6.967702 3.005564 9.657173 6.670432 47 H 6.641358 7.925743 3.474127 10.553518 7.747660 48 H 6.090932 6.952298 4.187132 11.338840 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390318 1.551730 0.000000 14 C 4.799101 2.544548 1.563242 0.000000 15 C 5.897344 3.918863 2.562479 1.535149 0.000000 16 C 5.462293 2.976787 2.526439 1.506924 2.481681 17 C 7.238802 4.809008 4.825394 3.916775 4.665156 18 C 6.685585 4.390987 4.275306 3.672912 4.351010 19 C 10.357068 8.948255 8.923173 8.919986 9.277795 20 C 7.390488 5.362310 5.285305 4.937234 5.489319 21 C 8.367616 6.395674 6.522430 6.143100 6.775302 22 C 9.239869 7.469656 7.586632 7.340318 7.892779 23 C 9.240881 7.658399 7.620772 7.538755 7.942764 24 C 8.365815 6.821850 6.596697 6.599955 6.885944 25 C 7.398182 5.630740 5.345491 5.240333 5.575129 26 C 3.312844 2.515549 1.525465 2.537308 2.998129 27 C 3.737167 3.583753 2.536301 3.621044 3.662781 28 C 4.395199 4.718873 3.806043 4.763717 4.652215 29 C 4.696303 5.076331 4.348339 5.118544 5.092277 30 C 4.360246 4.386170 3.844252 4.417101 4.634697 31 C 3.670218 3.103747 2.557295 3.122660 3.615288 32 H 3.131313 4.463668 5.222009 6.637355 7.638461 33 H 1.080377 2.860909 3.596878 4.875093 5.921878 34 H 4.398329 2.663171 1.930602 2.483080 3.078365 35 H 4.910984 2.738476 2.163866 1.091745 2.153379 36 H 8.161793 5.770139 5.884917 4.952567 5.661693 37 H 8.608468 6.547847 6.811036 6.305422 7.047638 38 H 10.071946 8.327713 8.545708 8.269219 8.869927 39 H 8.615477 7.278358 6.938647 7.076334 7.229016 40 H 6.857540 5.149415 4.634133 4.619143 4.804598 41 H 4.031817 3.830087 2.733258 3.865109 3.816633 42 H 5.526364 6.123270 5.431144 6.168449 6.055149 43 H 5.001478 5.062519 4.689727 5.088630 5.345509 44 H 2.721164 1.089682 2.184853 2.813635 4.225605 45 H 3.297891 1.089290 2.176761 2.737411 4.183102 46 H 6.078156 4.222276 2.783731 2.169243 1.091266 47 H 6.848165 4.710949 3.512017 2.171325 1.091859 48 H 5.883823 4.244583 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228449 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533179 1.473584 4.226289 0.000000 21 C 4.717634 3.027197 2.500960 3.716559 1.399087 22 C 5.973101 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542290 4.933600 3.763179 2.452214 2.418908 25 C 4.160894 3.753900 2.487133 3.717497 1.398299 26 C 3.869696 6.254476 5.762257 10.289566 6.767932 27 C 4.877450 7.243604 6.562395 10.531979 7.378788 28 C 6.127000 8.530918 7.911052 11.867740 8.756129 29 C 6.576005 8.989268 8.554290 12.911504 9.549891 30 C 5.870038 8.218750 7.962996 12.723888 9.093443 31 C 4.531295 6.861275 6.611912 11.480067 7.764794 32 H 6.783725 7.981275 7.079351 8.876353 7.159830 33 H 5.740068 7.647913 7.230400 11.273144 8.084927 34 H 2.442191 4.191644 3.177047 7.095491 3.782122 35 H 2.120322 4.266943 4.331944 9.798168 5.703136 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820340 2.742071 2.723902 4.581659 2.158266 38 H 6.858930 5.066278 4.644224 2.672822 3.401479 39 H 6.184362 5.870692 4.631903 2.673273 3.401474 40 H 3.784254 4.022111 2.686752 4.590301 2.148011 41 H 4.899972 7.146124 6.291431 9.776893 6.921501 42 H 7.639188 10.054552 9.629839 13.929537 10.619719 43 H 6.510713 8.774856 8.659403 13.612250 9.864807 44 H 3.388119 5.161072 5.010908 9.859676 6.123428 45 H 2.569078 3.955563 3.546949 8.106607 4.479216 46 H 2.769365 4.791862 4.198415 8.597296 5.102273 47 H 2.685191 4.464869 4.392062 9.447353 5.587814 48 H 3.436920 5.698832 5.407263 10.257756 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032419 9.071574 9.026786 7.926129 6.719317 27 C 8.703331 9.610440 9.367403 8.153337 7.070788 28 C 10.083438 10.991892 10.726407 9.491419 8.431887 29 C 10.839682 11.847092 11.707872 10.528286 9.388230 30 C 10.316901 11.423187 11.445993 10.361341 9.133643 31 C 8.963304 10.092333 10.174558 9.141122 7.882810 32 H 7.927773 8.366161 8.089402 7.331551 6.835924 33 H 9.088198 10.046071 10.106026 9.215106 8.166722 34 H 5.106418 5.996915 5.840263 4.727604 3.540169 35 H 6.797113 8.065541 8.393979 7.543048 6.170792 36 H 2.929191 4.246256 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057827 8.683174 7.416208 6.434553 42 H 11.916418 12.913100 12.745519 11.545516 10.426898 43 H 11.040936 12.199306 12.305710 11.267757 10.007574 44 H 7.077494 8.229754 8.540680 7.772429 6.543830 45 H 5.410131 6.503504 6.798495 6.086570 4.905009 46 H 6.455396 7.444990 7.325256 6.172134 4.940549 47 H 6.782282 7.941008 8.096698 7.135041 5.821100 48 H 7.837358 8.942380 8.944912 7.837926 6.554812 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822956 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374721 2.713628 2.389415 1.382153 32 H 5.628164 5.615793 6.433712 7.193961 7.204576 33 H 3.163623 3.684561 4.089212 4.080359 3.605695 34 H 3.200498 3.617210 4.999592 5.880556 5.636222 35 H 2.762426 4.037159 4.988912 5.045918 4.093908 36 H 7.308982 8.319234 9.601307 10.029610 9.215248 37 H 8.331971 9.143330 10.509166 11.151469 10.504541 38 H 10.046899 10.631500 12.014690 12.839848 12.369462 39 H 8.150193 8.193485 9.479094 10.608560 10.582974 40 H 5.905605 6.140461 7.479540 8.485602 8.323458 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987094 4.919341 4.974361 4.039233 45 H 3.460955 4.488624 5.708051 6.128963 5.423106 46 H 3.319663 3.649163 4.728190 5.434032 5.217851 47 H 4.008037 4.724405 5.634197 5.957531 5.405628 48 H 2.672067 3.194741 3.927614 4.237059 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469314 0.000000 33 H 3.109196 4.161249 0.000000 34 H 4.434733 5.019595 4.977629 0.000000 35 H 2.827610 7.126664 4.781713 3.484904 0.000000 36 H 7.860463 8.791843 8.575330 5.232226 5.211302 37 H 9.129081 8.388891 9.262197 5.634249 6.806508 38 H 11.023204 9.118794 10.880982 7.019142 8.931721 39 H 9.438510 7.378227 9.491204 5.013373 8.081845 40 H 7.131152 6.475542 7.588397 2.757638 5.632766 41 H 3.363394 5.280686 4.246750 3.182435 4.521076 42 H 3.383813 7.972695 4.844717 6.933305 6.052132 43 H 2.132467 7.990533 4.104388 6.554244 4.562388 44 H 2.799287 5.158584 2.679454 3.644372 2.562162 45 H 4.098636 4.601360 3.784779 2.558895 3.028515 46 H 4.242485 7.413635 6.257026 2.654882 3.060089 47 H 4.429263 8.595247 6.840428 3.883499 2.514431 48 H 3.070040 7.888266 5.749680 3.755755 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316925 0.000000 38 H 4.708631 2.456094 0.000000 39 H 6.282634 4.951591 4.297980 0.000000 40 H 4.744299 4.292191 4.950894 2.470332 0.000000 41 H 8.222073 8.816238 10.101241 7.353716 5.458264 42 H 11.090888 12.233732 13.911038 11.584806 9.504026 43 H 9.722460 11.144738 13.113697 11.542246 9.239798 44 H 6.056734 7.088059 9.033724 8.287222 6.107835 45 H 4.864035 5.513227 7.319442 6.656457 4.598504 46 H 5.799460 6.885684 8.469022 6.399345 4.061701 47 H 5.351874 6.962865 8.869210 7.554689 5.163823 48 H 6.692009 8.110930 9.929662 8.105579 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973440 4.512988 0.000000 45 H 4.571462 7.186710 6.069036 1.770218 0.000000 46 H 3.490847 6.387829 6.051266 4.763347 4.411021 47 H 4.893586 6.870730 5.983909 4.909976 4.828809 48 H 3.557777 5.132192 4.545771 4.418209 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724504 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4586811576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000033 0.000003 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000298 0.000000709 0.000000195 2 9 0.000000378 0.000001078 0.000000572 3 9 -0.000000378 0.000000454 0.000000027 4 8 -0.000000037 0.000000046 -0.000000121 5 7 0.000000794 0.000000245 0.000000228 6 7 0.000000505 -0.000000579 0.000000410 7 7 0.000000911 -0.000000607 0.000000326 8 7 -0.000000089 0.000000006 0.000000227 9 7 -0.000000516 -0.000001987 -0.000001097 10 6 0.000000890 -0.000000678 0.000000406 11 6 0.000000924 -0.000000162 0.000000484 12 6 0.000000383 0.000000094 0.000000402 13 6 -0.000000013 0.000000406 0.000000076 14 6 -0.000000296 0.000000519 0.000000024 15 6 -0.000000445 0.000000789 -0.000000081 16 6 0.000000019 0.000000332 0.000000272 17 6 -0.000000039 0.000000060 -0.000000069 18 6 -0.000000024 0.000000082 -0.000000574 19 6 -0.000000302 -0.000001782 -0.000000822 20 6 -0.000000241 -0.000000557 -0.000000275 21 6 -0.000000149 -0.000000644 -0.000000460 22 6 -0.000000161 -0.000001087 -0.000000507 23 6 -0.000000397 -0.000001263 -0.000000784 24 6 -0.000000431 -0.000001147 -0.000000728 25 6 -0.000000579 -0.000000715 -0.000000542 26 6 -0.000000004 0.000000455 0.000000381 27 6 -0.000000039 0.000000360 0.000000019 28 6 -0.000000078 0.000000610 0.000000020 29 6 -0.000000024 0.000000934 0.000000441 30 6 0.000000220 0.000001093 0.000000473 31 6 -0.000000021 0.000001050 0.000000453 32 1 0.000000939 -0.000001059 0.000000239 33 1 0.000000906 0.000000160 0.000000718 34 1 -0.000000138 -0.000000177 -0.000000099 35 1 -0.000000068 0.000000884 0.000000336 36 1 -0.000000063 0.000000173 0.000000006 37 1 0.000000025 -0.000000513 -0.000000194 38 1 -0.000000081 -0.000001217 -0.000000483 39 1 -0.000000626 -0.000001283 -0.000000880 40 1 -0.000000527 -0.000000566 -0.000000555 41 1 -0.000000208 0.000000072 -0.000000121 42 1 -0.000000019 0.000001098 0.000000417 43 1 0.000000328 0.000001370 0.000000700 44 1 0.000000578 0.000000493 0.000000583 45 1 0.000000556 -0.000000063 0.000000359 46 1 -0.000000736 0.000000523 -0.000000286 47 1 -0.000000745 0.000000977 -0.000000095 48 1 -0.000000584 0.000001014 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000079 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 5.46D-11 DEPred=-2.49D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.57176695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42090 0.57910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R18 2.93234 0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 -0.00000 0.00000 -0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.117516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977880 7.926453 6.673220 2 9 0 -1.990506 10.818676 2.821756 3 9 0 2.366502 9.377842 -0.055834 4 8 0 1.084624 8.418791 4.468696 5 7 0 1.126013 11.196783 5.089678 6 7 0 2.141852 10.917929 5.937910 7 7 0 2.704254 12.620420 4.567915 8 7 0 -0.492098 7.381575 6.489922 9 7 0 3.768859 4.254732 11.990738 10 6 0 3.060097 11.794876 5.586283 11 6 0 1.482593 12.211080 4.283783 12 6 0 -0.101951 10.427923 5.115417 13 6 0 -0.055164 9.191391 4.179113 14 6 0 -1.350962 8.338839 4.373507 15 6 0 -1.368149 7.117331 3.443827 16 6 0 -1.477971 7.879393 5.803051 17 6 0 -2.193708 7.229002 8.033994 18 6 0 -0.874368 7.013049 7.765471 19 6 0 2.985217 4.722706 11.279105 20 6 0 0.121156 6.430268 8.682394 21 6 0 -0.114470 6.371692 10.060252 22 6 0 0.818124 5.810350 10.914305 23 6 0 2.013877 5.302214 10.397591 24 6 0 2.264536 5.362457 9.024178 25 6 0 1.322715 5.922975 8.178262 26 6 0 0.069157 9.649632 2.729422 27 6 0 1.178340 9.295792 1.965430 28 6 0 1.282415 9.735487 0.657636 29 6 0 0.319162 10.525741 0.057530 30 6 0 -0.792649 10.886020 0.808264 31 6 0 -0.894022 10.445750 2.114492 32 1 0 4.017900 11.846089 6.084927 33 1 0 0.829167 12.615850 3.524567 34 1 0 0.914575 7.975122 5.322582 35 1 0 -2.207731 8.973996 4.140204 36 1 0 -2.743960 7.003298 8.934625 37 1 0 -1.027614 6.782470 10.475266 38 1 0 0.628740 5.771026 11.980547 39 1 0 3.191940 4.968407 8.625186 40 1 0 1.511640 5.964390 7.112852 41 1 0 1.953742 8.678758 2.398045 42 1 0 0.439328 10.848498 -0.969363 43 1 0 -1.581459 11.502759 0.394731 44 1 0 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6.332020 9.531964 4.987424 5.952549 18 C 2.540095 6.337893 8.790238 4.084420 5.353973 19 C 8.187593 11.551857 12.269227 7.978406 9.147640 20 C 3.984893 7.619995 9.491385 4.757914 6.052852 21 C 4.699828 8.700057 10.841003 6.074038 7.037536 22 C 6.072425 9.922756 11.639090 6.958510 7.939443 23 C 6.758344 10.191159 11.225381 6.762275 7.981741 24 C 6.291582 9.292241 9.928763 5.611220 7.128526 25 C 4.977368 7.977310 8.990324 4.477350 6.114826 26 C 5.273265 2.370106 3.620679 2.360342 3.013541 27 C 6.427483 3.618570 2.346055 2.654101 3.657517 28 C 7.590124 4.070470 1.346178 4.036953 4.669352 29 C 7.835441 3.614045 2.349921 4.948086 5.140410 30 C 6.923293 2.343832 3.605760 4.796888 4.701951 31 C 5.609931 1.357046 4.059773 3.683188 3.673735 32 H 8.040558 6.914102 6.821165 4.791940 3.126520 33 H 6.811613 3.416772 5.066297 4.309518 2.133411 34 H 4.120413 4.772779 5.744829 0.977179 3.236982 35 H 2.847218 2.277792 6.220405 3.354960 4.117783 36 H 2.453749 7.245134 10.610544 6.050305 6.880816 37 H 4.423548 8.705994 11.364860 6.574038 7.288953 38 H 6.769142 10.780662 12.684770 7.977869 8.784657 39 H 7.115257 9.734639 9.771620 5.798477 7.453894 40 H 4.919223 7.364959 7.985768 3.632903 5.623156 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867059 4.503062 2.590631 5.991024 6.107767 43 H 7.359306 2.554553 4.506071 5.763337 5.428311 44 H 4.184209 2.295580 6.143228 3.359158 2.073842 45 H 3.537509 3.824178 6.767017 2.722671 2.043851 46 H 4.194068 4.642671 5.468909 2.622214 5.180116 47 H 3.433973 4.388665 6.570148 3.939312 5.960977 48 H 4.592927 3.472682 4.882122 3.366120 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443896 6.430885 0.000000 9 N 9.147790 11.234608 7.628360 0.000000 10 C 1.317518 1.358390 5.736888 9.918324 0.000000 11 C 2.200682 1.319373 5.664854 11.310510 2.087643 12 C 2.439519 3.602997 3.364776 10.018059 3.476899 13 C 3.301694 4.418574 2.967522 10.000762 4.296873 14 C 4.615064 5.900382 2.476533 10.045632 5.733452 15 C 5.743266 6.937725 3.180563 10.374633 6.788145 16 C 4.728002 6.441577 1.300600 8.885655 5.997672 17 C 6.066203 8.066667 2.302805 7.749472 7.378412 18 C 5.261715 7.380617 1.381654 6.857168 6.564659 19 C 8.223163 10.367878 6.488264 1.157375 9.079064 20 C 5.635113 7.868883 2.467387 5.383664 6.855822 21 C 6.538574 8.783938 3.729574 4.825820 7.713961 22 C 7.252870 9.497959 4.874485 3.505066 8.320386 23 C 7.172265 9.381785 5.086604 2.591389 8.148492 24 C 6.356364 8.528169 4.254212 3.505784 7.336760 25 C 5.535316 7.732983 2.876031 4.827176 6.649517 26 C 4.024802 4.375999 4.427239 11.338638 4.659340 27 C 4.397758 4.489375 5.188989 11.516504 4.785082 28 C 5.478877 5.063077 6.534934 12.832002 5.629636 29 C 6.168864 5.515425 7.205524 13.915007 6.300043 30 C 5.909787 5.419543 6.682268 13.777847 6.204768 31 C 4.904896 4.867860 5.356780 12.554338 5.432176 32 H 2.098250 2.150949 6.358930 9.621295 1.081043 33 H 3.229598 2.145821 6.159278 12.256677 3.146701 34 H 3.247298 5.035004 1.921903 8.151843 4.389000 35 H 5.092101 6.132450 3.316681 10.937183 6.148051 36 H 6.940878 8.961208 3.345228 7.701380 8.237578 37 H 6.909061 9.105234 4.065547 5.629589 8.107759 38 H 8.080444 10.303838 5.830704 3.487061 9.115091 39 H 6.612181 8.674825 4.894371 3.488425 7.473486 40 H 5.129835 7.225080 2.532078 5.640190 6.222757 41 H 4.192841 4.561612 4.940473 10.718508 4.593373 42 H 7.114340 6.239474 8.278166 14.917364 7.123241 43 H 6.703127 6.085390 7.437891 14.684250 6.970050 44 H 3.265677 3.955730 4.074301 10.945477 4.121022 45 H 2.526186 4.182536 2.756109 9.189941 3.750481 46 H 5.640558 6.967685 3.005569 9.657183 6.670428 47 H 6.641359 7.925734 3.474132 10.553528 7.747657 48 H 6.090941 6.952289 4.187135 11.338847 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390306 1.551730 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897332 3.918863 2.562479 1.535149 0.000000 16 C 5.462291 2.976790 2.526439 1.506924 2.481681 17 C 7.238810 4.809016 4.825396 3.916775 4.665152 18 C 6.685577 4.390989 4.275305 3.672912 4.351012 19 C 10.357033 8.948249 8.923169 8.919986 9.277801 20 C 7.390472 5.362308 5.285303 4.937234 5.489323 21 C 8.367595 6.395667 6.522424 6.143098 6.775306 22 C 9.239843 7.469647 7.586626 7.340316 7.892784 23 C 9.240852 7.658394 7.620768 7.538755 7.942770 24 C 8.365788 6.821849 6.596697 6.599956 6.885950 25 C 7.398161 5.630742 5.345493 5.240335 5.575133 26 C 3.312831 2.515549 1.525465 2.537308 2.998128 27 C 3.737142 3.583752 2.536301 3.621044 3.662780 28 C 4.395176 4.718872 3.806042 4.763717 4.652214 29 C 4.696291 5.076330 4.348339 5.118545 5.092276 30 C 4.360245 4.386169 3.844252 4.417103 4.634696 31 C 3.670219 3.103747 2.557295 3.122661 3.615287 32 H 3.131313 4.463667 5.222011 6.637352 7.638461 33 H 1.080377 2.860911 3.596859 4.875088 5.921860 34 H 4.398304 2.663170 1.930603 2.483081 3.078369 35 H 4.910989 2.738476 2.163866 1.091745 2.153379 36 H 8.161806 5.770149 5.884919 4.952566 5.661689 37 H 8.608449 6.547836 6.811028 6.305418 7.047640 38 H 10.071918 8.327702 8.545701 8.269217 8.869932 39 H 8.615449 7.278359 6.938649 7.076337 7.229022 40 H 6.857522 5.149423 4.634139 4.619146 4.804602 41 H 4.031784 3.830087 2.733258 3.865108 3.816631 42 H 5.526352 6.123268 5.431144 6.168451 6.055149 43 H 5.001486 5.062519 4.689727 5.088632 5.345509 44 H 2.721174 1.089682 2.184854 2.813642 4.225610 45 H 3.297895 1.089290 2.176761 2.737409 4.183101 46 H 6.078138 4.222278 2.783732 2.169244 1.091266 47 H 6.848157 4.710950 3.512017 2.171325 1.091859 48 H 5.883810 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716559 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452214 2.418908 25 C 4.160894 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762256 10.289561 6.767930 27 C 4.877449 7.243603 6.562393 10.531973 7.378785 28 C 6.126999 8.530917 7.911049 11.867734 8.756126 29 C 6.576006 8.989270 8.554289 12.911498 9.549889 30 C 5.870040 8.218754 7.962997 12.723883 9.093442 31 C 4.531297 6.861279 6.611912 11.480063 7.764793 32 H 6.783711 7.981255 7.079321 8.876288 7.159788 33 H 5.740070 7.647930 7.230400 11.273115 8.084917 34 H 2.442190 4.191643 3.177044 7.095487 3.782119 35 H 2.120322 4.266943 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820337 2.742075 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184363 5.870689 4.631903 2.673273 3.401473 40 H 3.784256 4.022107 2.686751 4.590302 2.148011 41 H 4.899970 7.146121 6.291427 9.776886 6.921496 42 H 7.639189 10.054554 9.629838 13.929531 10.619717 43 H 6.510716 8.774861 8.659405 13.612246 9.864807 44 H 3.388130 5.161089 5.010917 9.859673 6.123433 45 H 2.569079 3.955570 3.546952 8.106604 4.479216 46 H 2.769365 4.791858 4.198417 8.597305 5.102278 47 H 2.685191 4.464865 4.392064 9.447363 5.587819 48 H 3.436920 5.698829 5.407263 10.257762 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071568 9.026782 7.926128 6.719318 27 C 8.703324 9.610433 9.367397 8.153335 7.070786 28 C 10.083431 10.991885 10.726401 9.491416 8.431885 29 C 10.839677 11.847086 11.707867 10.528284 9.388230 30 C 10.316897 11.423182 11.445990 10.361340 9.133644 31 C 8.963300 10.092328 10.174555 9.141122 7.882812 32 H 7.927718 8.366099 8.089344 7.331505 6.835887 33 H 9.088187 10.046054 10.106002 9.215081 8.166704 34 H 5.106412 5.996909 5.840259 4.727603 3.540169 35 H 6.797109 8.065538 8.393977 7.543049 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057819 8.683168 7.416204 6.434550 42 H 11.916412 12.913094 12.745514 11.545514 10.426897 43 H 11.040933 12.199302 12.305707 11.267757 10.007576 44 H 7.077493 8.229751 8.540679 7.772433 6.543837 45 H 5.410124 6.503498 6.798493 6.086573 4.905014 46 H 6.455401 7.444997 7.325263 6.172141 4.940555 47 H 6.782288 7.941016 8.096706 7.135048 5.821105 48 H 7.837361 8.942384 8.944918 7.837932 6.554817 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628179 5.615814 6.433739 7.193990 7.204602 33 H 3.163593 3.684510 4.089158 4.080319 3.605676 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045921 4.093912 36 H 7.308984 8.319233 9.601308 10.029613 9.215253 37 H 8.331963 9.143321 10.509158 11.151461 10.504535 38 H 10.046891 10.631491 12.014681 12.839839 12.369455 39 H 8.150194 8.193484 9.479092 10.608559 10.582975 40 H 5.905609 6.140462 7.479541 8.485605 8.323462 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987091 4.919336 4.974355 4.039229 45 H 3.460954 4.488624 5.708051 6.128962 5.423104 46 H 3.319661 3.649160 4.728187 5.434030 5.217850 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672066 3.194740 3.927614 4.237058 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469334 0.000000 33 H 3.109184 4.161250 0.000000 34 H 4.434734 5.019580 4.977601 0.000000 35 H 2.827614 7.126665 4.781721 3.484905 0.000000 36 H 7.860468 8.791823 8.575355 5.232225 5.211302 37 H 9.129074 8.388833 9.262190 5.634241 6.806502 38 H 11.023198 9.118724 10.880965 7.019134 8.931717 39 H 9.438511 7.378186 9.491175 5.013374 8.081847 40 H 7.131157 6.475520 7.588378 2.757644 5.632769 41 H 3.363394 5.280704 4.246695 3.182433 4.521077 42 H 3.383813 7.972727 4.844679 6.933305 6.052136 43 H 2.132467 7.990559 4.104383 6.554245 4.562393 44 H 2.799284 5.158583 2.679470 3.644374 2.562168 45 H 4.098634 4.601353 3.784787 2.558897 3.028510 46 H 4.242484 7.413633 6.256999 2.654888 3.060090 47 H 4.429262 8.595244 6.840417 3.883503 2.514430 48 H 3.070037 7.888272 5.749658 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282630 4.951592 4.297980 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816228 10.101231 7.353714 5.458264 42 H 11.090891 12.233725 13.911030 11.584805 9.504029 43 H 9.722467 11.144732 13.113691 11.542248 9.239802 44 H 6.056754 7.088055 9.033718 8.287227 6.107846 45 H 4.864044 5.513215 7.319432 6.656463 4.598516 46 H 5.799455 6.885688 8.469030 6.399353 4.061705 47 H 5.351868 6.962871 8.869219 7.554696 5.163826 48 H 6.692005 8.110931 9.929666 8.105586 5.719770 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973434 4.512984 0.000000 45 H 4.571464 7.186708 6.069033 1.770218 0.000000 46 H 3.490845 6.387827 6.051265 4.763351 4.411024 47 H 4.893584 6.870730 5.983910 4.909982 4.828808 48 H 3.557776 5.132191 4.545769 4.418210 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724505 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593068548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000018 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 4.72D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000046 0.000000666 0.000000215 2 9 0.000000358 0.000001055 0.000000626 3 9 -0.000000337 0.000000449 -0.000000022 4 8 -0.000000108 -0.000000027 -0.000000069 5 7 0.000000647 0.000000024 0.000000295 6 7 0.000000834 -0.000000805 0.000000213 7 7 0.000000705 -0.000000426 0.000000558 8 7 -0.000000192 -0.000000024 -0.000000092 9 7 -0.000000603 -0.000001975 -0.000001179 10 6 0.000000882 -0.000000695 0.000000295 11 6 0.000000973 0.000000037 0.000000521 12 6 0.000000376 0.000000105 0.000000353 13 6 0.000000061 0.000000299 0.000000174 14 6 -0.000000159 0.000000623 0.000000117 15 6 -0.000000542 0.000000794 -0.000000087 16 6 -0.000000152 0.000000420 0.000000057 17 6 -0.000000067 0.000000216 0.000000027 18 6 -0.000000155 -0.000000094 -0.000000166 19 6 -0.000000086 -0.000001896 -0.000000606 20 6 -0.000000228 -0.000000514 -0.000000323 21 6 -0.000000138 -0.000000684 -0.000000399 22 6 -0.000000380 -0.000001017 -0.000000476 23 6 -0.000000446 -0.000001250 -0.000000822 24 6 -0.000000449 -0.000001091 -0.000000918 25 6 -0.000000473 -0.000000687 -0.000000554 26 6 0.000000021 0.000000539 0.000000242 27 6 -0.000000087 0.000000377 0.000000030 28 6 -0.000000117 0.000000595 0.000000089 29 6 -0.000000002 0.000000944 0.000000365 30 6 0.000000187 0.000001098 0.000000510 31 6 0.000000110 0.000000954 0.000000439 32 1 0.000000932 -0.000001083 0.000000226 33 1 0.000000887 0.000000212 0.000000764 34 1 -0.000000153 -0.000000117 -0.000000163 35 1 -0.000000020 0.000000896 0.000000316 36 1 -0.000000052 0.000000198 0.000000025 37 1 0.000000037 -0.000000550 -0.000000177 38 1 -0.000000086 -0.000001253 -0.000000473 39 1 -0.000000578 -0.000001294 -0.000000881 40 1 -0.000000488 -0.000000573 -0.000000541 41 1 -0.000000252 0.000000119 -0.000000120 42 1 -0.000000013 0.000001094 0.000000401 43 1 0.000000291 0.000001377 0.000000705 44 1 0.000000591 0.000000452 0.000000564 45 1 0.000000488 0.000000007 0.000000359 46 1 -0.000000700 0.000000534 -0.000000276 47 1 -0.000000700 0.000000990 -0.000000103 48 1 -0.000000573 0.000000980 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000071 Search for a local minimum. Step number 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= -1.68D-11 DEPred=-3.12D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.73668485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47474 0.52526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 -0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -3.13400 D99 3.13795 0.00000 -0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 0.00000 -0.00000 0.01483 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.177323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926440 6.673215 2 9 0 -1.990500 10.818684 2.821764 3 9 0 2.366496 9.377838 -0.055839 4 8 0 1.084623 8.418781 4.468691 5 7 0 1.126022 11.196778 5.089675 6 7 0 2.141872 10.917913 5.937890 7 7 0 2.704252 12.620425 4.567911 8 7 0 -0.492098 7.381575 6.489923 9 7 0 3.768859 4.254749 11.990749 10 6 0 3.060111 11.794867 5.586264 11 6 0 1.482589 12.211086 4.283789 12 6 0 -0.101943 10.427917 5.115420 13 6 0 -0.055162 9.191387 4.179112 14 6 0 -1.350963 8.338840 4.373507 15 6 0 -1.368157 7.117334 3.443824 16 6 0 -1.477972 7.879390 5.803051 17 6 0 -2.193712 7.228989 8.033989 18 6 0 -0.874370 7.013044 7.765470 19 6 0 2.985217 4.722719 11.279114 20 6 0 0.121154 6.430267 8.682395 21 6 0 -0.114481 6.371678 10.060251 22 6 0 0.818114 5.810340 10.914307 23 6 0 2.013876 5.302222 10.397598 24 6 0 2.264544 5.362479 9.024187 25 6 0 1.322723 5.922992 8.178268 26 6 0 0.069158 9.649631 2.729423 27 6 0 1.178337 9.295789 1.965428 28 6 0 1.282412 9.735486 0.657634 29 6 0 0.319160 10.525744 0.057532 30 6 0 -0.792647 10.886027 0.808269 31 6 0 -0.894019 10.445754 2.114496 32 1 0 4.017920 11.846075 6.084895 33 1 0 0.829152 12.615866 3.524588 34 1 0 0.914576 7.975115 5.322578 35 1 0 -2.207730 8.974001 4.140208 36 1 0 -2.743966 7.003281 8.934618 37 1 0 -1.027633 6.782442 10.475262 38 1 0 0.628722 5.771005 11.980547 39 1 0 3.191955 4.968443 8.625198 40 1 0 1.511655 5.964417 7.112860 41 1 0 1.953738 8.678750 2.398040 42 1 0 0.439325 10.848503 -0.969361 43 1 0 -1.581455 11.502770 0.394739 44 1 0 -0.929547 11.081271 4.840456 45 1 0 -0.240713 10.104594 6.146321 46 1 0 -0.485603 6.499237 3.616783 47 1 0 -2.258760 6.512948 3.627400 48 1 0 -1.376608 7.427124 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234181 4.799412 0.000000 5 N 5.481309 3.872865 5.596752 2.846858 0.000000 6 N 5.975074 5.176542 6.192502 3.085771 1.352474 7 N 7.665016 5.323157 5.657518 4.504093 2.188566 8 N 2.551393 5.245409 7.416442 2.765361 4.374331 9 N 9.342164 12.661981 13.165597 9.006978 10.139092 10 C 7.252832 5.839868 6.177091 4.068106 2.084469 11 C 6.630487 4.017293 5.257467 3.817609 1.343656 12 C 4.117663 2.996699 5.825613 2.421327 1.449036 13 C 4.045113 2.869847 4.882008 1.407085 2.499182 14 C 2.847034 2.994418 5.875213 2.438756 3.849176 15 C 3.697951 3.804505 5.595101 2.959771 5.056838 16 C 1.734686 4.217844 7.166022 2.939107 4.277236 17 C 1.718449 6.332021 9.531965 4.987428 5.952559 18 C 2.540095 6.337892 8.790241 4.084422 5.353977 19 C 8.187594 11.551853 12.269233 7.978408 9.147633 20 C 3.984893 7.619992 9.491389 4.757916 6.052852 21 C 4.699827 8.700058 10.841011 6.074045 7.037546 22 C 6.072424 9.922755 11.639099 6.958517 7.939449 23 C 6.758344 10.191155 11.225387 6.762277 7.981736 24 C 6.291583 9.292235 9.928764 5.611215 7.128510 25 C 4.977369 7.977304 8.990324 4.477345 6.114811 26 C 5.273267 2.370106 3.620679 2.360342 3.013538 27 C 6.427484 3.618570 2.346055 2.654101 3.657515 28 C 7.590124 4.070470 1.346178 4.036953 4.669349 29 C 7.835442 3.614045 2.349921 4.948085 5.140406 30 C 6.923294 2.343832 3.605760 4.796888 4.701946 31 C 5.609933 1.357046 4.059773 3.683188 3.673730 32 H 8.040580 6.914092 6.821144 4.791941 3.126520 33 H 6.811614 3.416761 5.066331 4.309538 2.133411 34 H 4.120417 4.772780 5.744830 0.977179 3.236983 35 H 2.847217 2.277793 6.220405 3.354960 4.117782 36 H 2.453749 7.245136 10.610545 6.050309 6.880829 37 H 4.423547 8.705998 11.364870 6.574050 7.288973 38 H 6.769141 10.780663 12.684781 7.977878 8.784670 39 H 7.115258 9.734629 9.771619 5.798468 7.453868 40 H 4.919225 7.364951 7.985764 3.632889 5.623129 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867059 4.503062 2.590631 5.991023 6.107762 43 H 7.359308 2.554553 4.506071 5.763337 5.428305 44 H 4.184214 2.295581 6.143232 3.359159 2.073841 45 H 3.537524 3.824181 6.767016 2.722669 2.043852 46 H 4.194061 4.642671 5.468909 2.622214 5.180119 47 H 3.433961 4.388665 6.570148 3.939312 5.960978 48 H 4.592920 3.472682 4.882122 3.366120 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443897 6.430889 0.000000 9 N 9.147784 11.234609 7.628361 0.000000 10 C 1.317518 1.358390 5.736892 9.918324 0.000000 11 C 2.200682 1.319373 5.664855 11.310507 2.087643 12 C 2.439520 3.602997 3.364770 10.018047 3.476899 13 C 3.301689 4.418578 2.967520 10.000760 4.296873 14 C 4.615063 5.900384 2.476534 10.045634 5.733453 15 C 5.743263 6.937730 3.180569 10.374645 6.788146 16 C 4.728009 6.441582 1.300600 8.885656 5.997679 17 C 6.066224 8.066680 2.302805 7.749472 7.378432 18 C 5.261726 7.380626 1.381654 6.857168 6.564672 19 C 8.223158 10.367880 6.488265 1.157375 9.079066 20 C 5.635119 7.868890 2.467387 5.383664 6.855832 21 C 6.538596 8.783956 3.729575 4.825820 7.713986 22 C 7.252886 9.497974 4.874486 3.505066 8.320407 23 C 7.172263 9.381788 5.086604 2.591389 8.148496 24 C 6.356345 8.528160 4.254212 3.505784 7.336747 25 C 5.535299 7.732975 2.876030 4.827176 6.649505 26 C 4.024791 4.376000 4.427239 11.338638 4.659332 27 C 4.397743 4.489381 5.188990 11.516508 4.785072 28 C 5.478860 5.063079 6.534935 12.832007 5.629623 29 C 6.168848 5.515421 7.205525 13.915009 6.300028 30 C 5.909774 5.419534 6.682267 13.777846 6.204754 31 C 4.904886 4.867853 5.356780 12.554336 5.432165 32 H 2.098250 2.150949 6.358936 9.621298 1.081043 33 H 3.229598 2.145821 6.159278 12.256673 3.146701 34 H 3.247295 5.035014 1.921904 8.151844 4.389004 35 H 5.092101 6.132447 3.316681 10.937182 6.148049 36 H 6.940902 8.961223 3.345228 7.701380 8.237602 37 H 6.909097 9.105262 4.065549 5.629589 8.107796 38 H 8.080469 10.303861 5.830705 3.487061 9.115121 39 H 6.612147 8.674806 4.894370 3.488426 7.473458 40 H 5.129800 7.225060 2.532077 5.640190 6.222729 41 H 4.192826 4.561624 4.940474 10.718513 4.593367 42 H 7.114323 6.239469 8.278167 14.917367 7.123225 43 H 6.703115 6.085377 7.437890 14.684248 6.970035 44 H 3.265679 3.955727 4.074291 10.945461 4.121022 45 H 2.526191 4.182535 2.756100 9.189924 3.750483 46 H 5.640555 6.967694 3.005577 9.657199 6.670430 47 H 6.641359 7.925738 3.474139 10.553543 7.747658 48 H 6.090935 6.952292 4.187140 11.338859 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390312 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897338 3.918863 2.562479 1.535149 0.000000 16 C 5.462295 2.976791 2.526440 1.506924 2.481681 17 C 7.238817 4.809021 4.825399 3.916774 4.665149 18 C 6.685581 4.390987 4.275306 3.672913 4.351014 19 C 10.357031 8.948238 8.923167 8.919988 9.277813 20 C 7.390473 5.362302 5.285303 4.937235 5.489329 21 C 8.367606 6.395669 6.522428 6.143100 6.775309 22 C 9.239851 7.469646 7.586629 7.340318 7.892790 23 C 9.240850 7.658383 7.620767 7.538757 7.942780 24 C 8.365778 6.821831 6.596690 6.599958 6.885963 25 C 7.398151 5.630724 5.345486 5.240336 5.575146 26 C 3.312837 2.515549 1.525465 2.537308 2.998128 27 C 3.737155 3.583752 2.536300 3.621044 3.662780 28 C 4.395187 4.718872 3.806042 4.763717 4.652214 29 C 4.696295 5.076330 4.348339 5.118545 5.092276 30 C 4.360243 4.386170 3.844252 4.417103 4.634696 31 C 3.670217 3.103747 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222009 6.637353 7.638460 33 H 1.080377 2.860909 3.596869 4.875091 5.921869 34 H 4.398314 2.663168 1.930602 2.483083 3.078373 35 H 4.910986 2.738476 2.163866 1.091745 2.153379 36 H 8.161814 5.770155 5.884922 4.952566 5.661685 37 H 8.608468 6.547847 6.811036 6.305420 7.047640 38 H 10.071931 8.327705 8.545706 8.269219 8.869936 39 H 8.615430 7.278335 6.938639 7.076338 7.229038 40 H 6.857503 5.149397 4.634126 4.619147 4.804618 41 H 4.031802 3.830087 2.733258 3.865108 3.816631 42 H 5.526356 6.123269 5.431144 6.168450 6.055148 43 H 5.001479 5.062519 4.689728 5.088632 5.345509 44 H 2.721169 1.089682 2.184854 2.813639 4.225607 45 H 3.297893 1.089290 2.176761 2.737410 4.183102 46 H 6.078149 4.222278 2.783732 2.169244 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883816 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254479 5.762257 10.289561 6.767930 27 C 4.877449 7.243605 6.562394 10.531976 7.378787 28 C 6.127000 8.530919 7.911051 11.867738 8.756128 29 C 6.576006 8.989270 8.554290 12.911501 9.549890 30 C 5.870041 8.218755 7.962997 12.723883 9.093442 31 C 4.531298 6.861280 6.611913 11.480061 7.764793 32 H 6.783720 7.981279 7.079337 8.876293 7.159802 33 H 5.740071 7.647930 7.230399 11.273112 8.084916 34 H 2.442193 4.191647 3.177047 7.095488 3.782122 35 H 2.120322 4.266942 4.331942 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784255 4.022109 2.686751 4.590302 2.148011 41 H 4.899971 7.146123 6.291429 9.776891 6.921500 42 H 7.639190 10.054555 9.629839 13.929534 10.619719 43 H 6.510716 8.774862 8.659405 13.612245 9.864807 44 H 3.388126 5.161089 5.010910 9.859659 6.123422 45 H 2.569081 3.955578 3.546949 8.106587 4.479207 46 H 2.769365 4.791855 4.198421 8.597320 5.102287 47 H 2.685191 4.464859 4.392067 9.447377 5.587826 48 H 3.436920 5.698827 5.407266 10.257773 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032418 9.071572 9.026782 7.926124 6.719313 27 C 8.703331 9.610440 9.367400 8.153333 7.070784 28 C 10.083438 10.991892 10.726405 9.491416 8.431884 29 C 10.839682 11.847091 11.707869 10.528282 9.388228 30 C 10.316900 11.423185 11.445989 10.361337 9.133640 31 C 8.963303 10.092330 10.174554 9.141118 7.882807 32 H 7.927749 8.366127 8.089351 7.331492 6.835876 33 H 9.088191 10.046057 10.105999 9.215072 8.166695 34 H 5.106419 5.996915 5.840260 4.727598 3.540163 35 H 6.797109 8.065538 8.393977 7.543048 6.170792 36 H 2.929191 4.246255 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264962 9.057827 8.683173 7.416204 6.434549 42 H 11.916417 12.913099 12.745516 11.545513 10.426896 43 H 11.040935 12.199304 12.305706 11.267753 10.007572 44 H 7.077489 8.229744 8.540666 7.772413 6.543818 45 H 5.410124 6.503493 6.798478 6.086549 4.904991 46 H 6.455407 7.445006 7.325277 6.172159 4.940571 47 H 6.782290 7.941021 8.096719 7.135066 5.821122 48 H 7.837365 8.942390 8.944928 7.837945 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628169 5.615799 6.433720 7.193970 7.204584 33 H 3.163609 3.684538 4.089187 4.080340 3.605685 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762428 4.037161 4.988915 5.045921 4.093912 36 H 7.308986 8.319235 9.601309 10.029614 9.215254 37 H 8.331971 9.143330 10.509167 11.151469 10.504541 38 H 10.046897 10.631500 12.014690 12.839846 12.369459 39 H 8.150187 8.193480 9.479089 10.608555 10.582969 40 H 5.905600 6.140455 7.479535 8.485599 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987094 4.919340 4.974359 4.039232 45 H 3.460954 4.488623 5.708050 6.128962 5.423105 46 H 3.319661 3.649161 4.728187 5.434029 5.217849 47 H 4.008036 4.724404 5.634196 5.957530 5.405627 48 H 2.672066 3.194740 3.927614 4.237057 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469321 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019582 4.977613 0.000000 35 H 2.827614 7.126664 4.781717 3.484906 0.000000 36 H 7.860470 8.791853 8.575354 5.232230 5.211301 37 H 9.129080 8.388880 9.262200 5.634252 6.806502 38 H 11.023201 9.118763 10.880971 7.019142 8.931716 39 H 9.438504 7.378155 9.491161 5.013365 8.081845 40 H 7.131149 6.475490 7.588364 2.757629 5.632768 41 H 3.363394 5.280691 4.246726 3.182434 4.521077 42 H 3.383813 7.972704 4.844699 6.933305 6.052136 43 H 2.132467 7.990541 4.104384 6.554245 4.562393 44 H 2.799286 5.158584 2.679461 3.644371 2.562165 45 H 4.098635 4.601357 3.784783 2.558892 3.028513 46 H 4.242484 7.413634 6.257014 2.654893 3.060090 47 H 4.429262 8.595245 6.840422 3.883507 2.514430 48 H 3.070037 7.888267 5.749668 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816239 10.101242 7.353711 5.458257 42 H 11.090891 12.233732 13.911037 11.584802 9.504024 43 H 9.722467 11.144737 13.113694 11.542241 9.239796 44 H 6.056755 7.088059 9.033716 8.287202 6.107821 45 H 4.864054 5.513226 7.319433 6.656432 4.598484 46 H 5.799451 6.885690 8.469037 6.399373 4.061726 47 H 5.351861 6.962866 8.869221 7.554719 5.163850 48 H 6.692001 8.110931 9.929671 8.105602 5.719785 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973438 4.512987 0.000000 45 H 4.571462 7.186709 6.069035 1.770218 0.000000 46 H 3.490845 6.387826 6.051265 4.763350 4.411024 47 H 4.893585 6.870729 5.983909 4.909979 4.828810 48 H 3.557777 5.132191 4.545768 4.418208 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591000012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3136 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000013 0.000000616 0.000000171 2 9 0.000000362 0.000001040 0.000000618 3 9 -0.000000338 0.000000453 -0.000000036 4 8 -0.000000149 -0.000000039 -0.000000018 5 7 0.000000591 -0.000000103 0.000000377 6 7 0.000000602 -0.000000413 0.000000296 7 7 0.000000970 -0.000000414 0.000000441 8 7 -0.000000256 0.000000012 -0.000000048 9 7 -0.000000513 -0.000002005 -0.000001105 10 6 0.000000879 -0.000000840 0.000000347 11 6 0.000000928 -0.000000194 0.000000558 12 6 0.000000451 0.000000105 0.000000387 13 6 0.000000082 0.000000452 0.000000150 14 6 -0.000000125 0.000000567 0.000000144 15 6 -0.000000525 0.000000815 -0.000000080 16 6 -0.000000160 0.000000483 0.000000053 17 6 -0.000000129 0.000000201 0.000000092 18 6 -0.000000097 -0.000000069 -0.000000330 19 6 -0.000000393 -0.000001727 -0.000000886 20 6 -0.000000246 -0.000000525 -0.000000277 21 6 -0.000000100 -0.000000685 -0.000000350 22 6 -0.000000134 -0.000001094 -0.000000542 23 6 -0.000000419 -0.000001266 -0.000000729 24 6 -0.000000511 -0.000001101 -0.000000743 25 6 -0.000000382 -0.000000775 -0.000000543 26 6 0.000000018 0.000000516 0.000000205 27 6 -0.000000132 0.000000383 0.000000043 28 6 -0.000000113 0.000000572 0.000000134 29 6 0.000000003 0.000000968 0.000000331 30 6 0.000000194 0.000001102 0.000000514 31 6 0.000000157 0.000000902 0.000000501 32 1 0.000000924 -0.000001033 0.000000229 33 1 0.000000885 0.000000213 0.000000638 34 1 -0.000000160 -0.000000110 -0.000000174 35 1 -0.000000032 0.000000897 0.000000302 36 1 -0.000000051 0.000000165 0.000000035 37 1 0.000000016 -0.000000514 -0.000000167 38 1 -0.000000083 -0.000001215 -0.000000507 39 1 -0.000000610 -0.000001304 -0.000000889 40 1 -0.000000511 -0.000000596 -0.000000560 41 1 -0.000000267 0.000000133 -0.000000128 42 1 -0.000000014 0.000001100 0.000000400 43 1 0.000000277 0.000001388 0.000000698 44 1 0.000000600 0.000000436 0.000000569 45 1 0.000000507 0.000000021 0.000000307 46 1 -0.000000713 0.000000536 -0.000000287 47 1 -0.000000702 0.000000978 -0.000000106 48 1 -0.000000567 0.000000970 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000036 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= -5.28D-11 DEPred=-2.18D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.45211885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65624 0.34376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 0.00000 0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A52 2.09798 0.00000 -0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 0.00000 2.07748 A54 2.08952 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 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.977761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926444 6.673216 2 9 0 -1.990502 10.818682 2.821762 3 9 0 2.366496 9.377838 -0.055839 4 8 0 1.084623 8.418784 4.468692 5 7 0 1.126020 11.196779 5.089677 6 7 0 2.141865 10.917916 5.937898 7 7 0 2.704255 12.620422 4.567915 8 7 0 -0.492098 7.381575 6.489922 9 7 0 3.768859 4.254746 11.990747 10 6 0 3.060107 11.794868 5.586272 11 6 0 1.482592 12.211083 4.283788 12 6 0 -0.101945 10.427919 5.115419 13 6 0 -0.055163 9.191388 4.179112 14 6 0 -1.350963 8.338840 4.373506 15 6 0 -1.368155 7.117333 3.443825 16 6 0 -1.477972 7.879391 5.803050 17 6 0 -2.193711 7.228993 8.033990 18 6 0 -0.874369 7.013046 7.765470 19 6 0 2.985217 4.722717 11.279111 20 6 0 0.121155 6.430268 8.682394 21 6 0 -0.114478 6.371683 10.060251 22 6 0 0.818117 5.810343 10.914306 23 6 0 2.013877 5.302221 10.397596 24 6 0 2.264542 5.362474 9.024184 25 6 0 1.322721 5.922988 8.178266 26 6 0 0.069158 9.649631 2.729422 27 6 0 1.178337 9.295790 1.965428 28 6 0 1.282412 9.735486 0.657634 29 6 0 0.319159 10.525743 0.057531 30 6 0 -0.792649 10.886025 0.808268 31 6 0 -0.894020 10.445753 2.114495 32 1 0 4.017914 11.846076 6.084909 33 1 0 0.829160 12.615860 3.524582 34 1 0 0.914576 7.975118 5.322579 35 1 0 -2.207730 8.973999 4.140206 36 1 0 -2.743964 7.003286 8.934620 37 1 0 -1.027628 6.782450 10.475262 38 1 0 0.628727 5.771011 11.980546 39 1 0 3.191952 4.968434 8.625194 40 1 0 1.511651 5.964410 7.112857 41 1 0 1.953739 8.678752 2.398040 42 1 0 0.439324 10.848502 -0.969362 43 1 0 -1.581458 11.502767 0.394737 44 1 0 -0.929549 11.081273 4.840453 45 1 0 -0.240718 10.104597 6.146320 46 1 0 -0.485599 6.499237 3.616785 47 1 0 -2.258757 6.512946 3.627400 48 1 0 -1.376605 7.427122 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916672 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481305 3.872867 5.596754 2.846856 0.000000 6 N 5.975066 5.176544 6.192510 3.085772 1.352474 7 N 7.665012 5.323162 5.657520 4.504088 2.188566 8 N 2.551392 5.245409 7.416442 2.765361 4.374331 9 N 9.342164 12.661981 13.165596 9.006977 10.139092 10 C 7.252825 5.839872 6.177099 4.068104 2.084469 11 C 6.630485 4.017298 5.257464 3.817604 1.343656 12 C 4.117660 2.996699 5.825614 2.421327 1.449036 13 C 4.045112 2.869847 4.882008 1.407085 2.499182 14 C 2.847034 2.994418 5.875212 2.438756 3.849176 15 C 3.697953 3.804506 5.595100 2.959771 5.056838 16 C 1.734686 4.217843 7.166021 2.939107 4.277234 17 C 1.718449 6.332020 9.531965 4.987427 5.952555 18 C 2.540095 6.337891 8.790240 4.084421 5.353975 19 C 8.187594 11.551854 12.269233 7.978407 9.147633 20 C 3.984893 7.619992 9.491388 4.757915 6.052850 21 C 4.699827 8.700057 10.841009 6.074043 7.037542 22 C 6.072424 9.922755 11.639097 6.958515 7.939446 23 C 6.758344 10.191155 11.225386 6.762276 7.981736 24 C 6.291583 9.292236 9.928765 5.611216 7.128513 25 C 4.977369 7.977305 8.990325 4.477346 6.114814 26 C 5.273267 2.370106 3.620679 2.360342 3.013540 27 C 6.427484 3.618570 2.346055 2.654101 3.657517 28 C 7.590124 4.070470 1.346178 4.036953 4.669351 29 C 7.835441 3.614045 2.349921 4.948086 5.140409 30 C 6.923293 2.343832 3.605760 4.796888 4.701949 31 C 5.609932 1.357046 4.059773 3.683189 3.673732 32 H 8.040572 6.914096 6.821155 4.791940 3.126520 33 H 6.811615 3.416767 5.066321 4.309531 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236982 35 H 2.847218 2.277792 6.220404 3.354960 4.117782 36 H 2.453749 7.245135 10.610544 6.050308 6.880824 37 H 4.423547 8.705996 11.364868 6.574046 7.288966 38 H 6.769141 10.780662 12.684779 7.977876 8.784665 39 H 7.115258 9.734632 9.771620 5.798470 7.453874 40 H 4.919225 7.364953 7.985766 3.632893 5.623135 41 H 6.569931 4.507313 2.584688 2.260651 3.777630 42 H 8.867058 4.503062 2.590631 5.991024 6.107765 43 H 7.359307 2.554553 4.506071 5.763337 5.428308 44 H 4.184213 2.295580 6.143231 3.359159 2.073841 45 H 3.537519 3.824179 6.767017 2.722670 2.043851 46 H 4.194063 4.642671 5.468908 2.622214 5.180118 47 H 3.433965 4.388665 6.570146 3.939312 5.960978 48 H 4.592923 3.472683 4.882120 3.366120 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443895 6.430886 0.000000 9 N 9.147782 11.234605 7.628361 0.000000 10 C 1.317518 1.358390 5.736889 9.918319 0.000000 11 C 2.200682 1.319373 5.664854 11.310505 2.087643 12 C 2.439519 3.602997 3.364772 10.018050 3.476899 13 C 3.301690 4.418577 2.967521 10.000761 4.296873 14 C 4.615063 5.900384 2.476534 10.045633 5.733452 15 C 5.743263 6.937729 3.180567 10.374642 6.788145 16 C 4.728006 6.441580 1.300600 8.885655 5.997676 17 C 6.066216 8.066675 2.302805 7.749472 7.378424 18 C 5.261721 7.380622 1.381654 6.857168 6.564665 19 C 8.223156 10.367875 6.488265 1.157375 9.079061 20 C 5.635115 7.868885 2.467387 5.383664 6.855826 21 C 6.538587 8.783948 3.729575 4.825820 7.713975 22 C 7.252879 9.497967 4.874485 3.505066 8.320397 23 C 7.172260 9.381784 5.086604 2.591389 8.148490 24 C 6.356347 8.528159 4.254212 3.505784 7.336747 25 C 5.535301 7.732974 2.876030 4.827176 6.649505 26 C 4.024796 4.376001 4.427239 11.338638 4.659336 27 C 4.397750 4.489381 5.188990 11.516507 4.785078 28 C 5.478868 5.063081 6.534935 12.832006 5.629630 29 C 6.168855 5.515426 7.205525 13.915009 6.300036 30 C 5.909780 5.419540 6.682267 13.777847 6.204761 31 C 4.904890 4.867857 5.356780 12.554336 5.432170 32 H 2.098250 2.150949 6.358932 9.621291 1.081043 33 H 3.229598 2.145821 6.159278 12.256672 3.146701 34 H 3.247294 5.035009 1.921904 8.151844 4.389001 35 H 5.092101 6.132449 3.316681 10.937182 6.148050 36 H 6.940893 8.961217 3.345228 7.701380 8.237593 37 H 6.909084 9.105252 4.065548 5.629589 8.107782 38 H 8.080459 10.303851 5.830705 3.487061 9.115108 39 H 6.612154 8.674807 4.894370 3.488426 7.473462 40 H 5.129807 7.225062 2.532077 5.640190 6.222734 41 H 4.192833 4.561622 4.940474 10.718513 4.593371 42 H 7.114331 6.239475 8.278167 14.917367 7.123233 43 H 6.703120 6.085384 7.437890 14.684248 6.970042 44 H 3.265679 3.955728 4.074295 10.945465 4.121022 45 H 2.526189 4.182535 2.756102 9.189929 3.750482 46 H 5.640555 6.967691 3.005574 9.657194 6.670429 47 H 6.641358 7.925737 3.474137 10.553539 7.747657 48 H 6.090937 6.952292 4.187138 11.338855 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390310 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897337 3.918863 2.562479 1.535149 0.000000 16 C 5.462293 2.976790 2.526440 1.506924 2.481681 17 C 7.238814 4.809019 4.825398 3.916774 4.665150 18 C 6.685579 4.390987 4.275306 3.672913 4.351013 19 C 10.357029 8.948240 8.923168 8.919988 9.277810 20 C 7.390471 5.362304 5.285303 4.937235 5.489327 21 C 8.367601 6.395668 6.522427 6.143099 6.775308 22 C 9.239846 7.469646 7.586628 7.340317 7.892788 23 C 9.240848 7.658386 7.620767 7.538757 7.942777 24 C 8.365778 6.821836 6.596692 6.599957 6.885959 25 C 7.398152 5.630729 5.345488 5.240336 5.575142 26 C 3.312836 2.515549 1.525465 2.537308 2.998128 27 C 3.737152 3.583753 2.536301 3.621043 3.662779 28 C 4.395185 4.718872 3.806042 4.763716 4.652213 29 C 4.696296 5.076330 4.348339 5.118545 5.092276 30 C 4.360246 4.386170 3.844252 4.417103 4.634696 31 C 3.670219 3.103747 2.557295 3.122661 3.615287 32 H 3.131313 4.463667 5.222010 6.637352 7.638460 33 H 1.080377 2.860910 3.596866 4.875091 5.921867 34 H 4.398310 2.663168 1.930602 2.483082 3.078371 35 H 4.910988 2.738476 2.163866 1.091745 2.153379 36 H 8.161811 5.770153 5.884921 4.952566 5.661686 37 H 8.608461 6.547843 6.811034 6.305420 7.047640 38 H 10.071926 8.327704 8.545704 8.269218 8.869935 39 H 8.615433 7.278342 6.938642 7.076338 7.229034 40 H 6.857506 5.149404 4.634130 4.619147 4.804614 41 H 4.031797 3.830087 2.733258 3.865108 3.816630 42 H 5.526357 6.123269 5.431144 6.168450 6.055148 43 H 5.001483 5.062519 4.689727 5.088632 5.345509 44 H 2.721171 1.089682 2.184854 2.813640 4.225608 45 H 3.297894 1.089290 2.176761 2.737409 4.183102 46 H 6.078145 4.222278 2.783732 2.169244 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883815 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762257 10.289561 6.767930 27 C 4.877449 7.243604 6.562394 10.531976 7.378786 28 C 6.126999 8.530918 7.911051 11.867737 8.756128 29 C 6.576006 8.989270 8.554290 12.911501 9.549890 30 C 5.870040 8.218754 7.962996 12.723883 9.093442 31 C 4.531297 6.861280 6.611912 11.480062 7.764793 32 H 6.783716 7.981269 7.079330 8.876286 7.159794 33 H 5.740071 7.647931 7.230399 11.273111 8.084915 34 H 2.442192 4.191646 3.177046 7.095488 3.782121 35 H 2.120322 4.266942 4.331943 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022109 2.686751 4.590302 2.148011 41 H 4.899970 7.146122 6.291429 9.776891 6.921499 42 H 7.639189 10.054554 9.629839 13.929534 10.619718 43 H 6.510716 8.774861 8.659404 13.612245 9.864806 44 H 3.388128 5.161089 5.010912 9.859663 6.123426 45 H 2.569080 3.955575 3.546949 8.106592 4.479209 46 H 2.769365 4.791856 4.198419 8.597316 5.102284 47 H 2.685191 4.464861 4.392066 9.447373 5.587824 48 H 3.436920 5.698828 5.407265 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032417 9.071571 9.026782 7.926125 6.719315 27 C 8.703329 9.610438 9.367400 8.153334 7.070785 28 C 10.083436 10.991890 10.726404 9.491417 8.431885 29 C 10.839680 11.847089 11.707869 10.528283 9.388228 30 C 10.316899 11.423184 11.445989 10.361338 9.133641 31 C 8.963302 10.092329 10.174554 9.141119 7.882808 32 H 7.927736 8.366114 8.089344 7.331491 6.835875 33 H 9.088189 10.046055 10.105998 9.215073 8.166696 34 H 5.106417 5.996913 5.840260 4.727600 3.540165 35 H 6.797109 8.065538 8.393977 7.543048 6.170793 36 H 2.929192 4.246256 5.260320 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264960 9.057825 8.683172 7.416204 6.434550 42 H 11.916416 12.913098 12.745516 11.545514 10.426897 43 H 11.040934 12.199303 12.305706 11.267754 10.007573 44 H 7.077491 8.229747 8.540670 7.772419 6.543823 45 H 5.410124 6.503494 6.798482 6.086556 4.904997 46 H 6.455405 7.445003 7.325273 6.172153 4.940566 47 H 6.782290 7.941020 8.096715 7.135061 5.821118 48 H 7.837363 8.942389 8.944925 7.837941 6.554825 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628173 5.615806 6.433730 7.193980 7.204593 33 H 3.163605 3.684529 4.089179 4.080335 3.605684 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762428 4.037160 4.988914 5.045921 4.093912 36 H 7.308986 8.319234 9.601308 10.029613 9.215254 37 H 8.331969 9.143328 10.509165 11.151467 10.504539 38 H 10.046895 10.631497 12.014688 12.839845 12.369458 39 H 8.150189 8.193482 9.479090 10.608557 10.582971 40 H 5.905603 6.140458 7.479537 8.485601 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987093 4.919339 4.974357 4.039231 45 H 3.460954 4.488624 5.708051 6.128962 5.423104 46 H 3.319661 3.649160 4.728186 5.434030 5.217850 47 H 4.008035 4.724403 5.634195 5.957530 5.405627 48 H 2.672065 3.194739 3.927613 4.237057 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469327 0.000000 33 H 3.109189 4.161249 0.000000 34 H 4.434734 5.019579 4.977608 0.000000 35 H 2.827614 7.126664 4.781720 3.484905 0.000000 36 H 7.860469 8.791841 8.575355 5.232228 5.211301 37 H 9.129078 8.388863 9.262197 5.634249 6.806502 38 H 11.023200 9.118747 10.880968 7.019140 8.931716 39 H 9.438506 7.378159 9.491163 5.013368 8.081846 40 H 7.131151 6.475495 7.588366 2.757633 5.632768 41 H 3.363394 5.280697 4.246716 3.182434 4.521077 42 H 3.383813 7.972716 4.844694 6.933305 6.052135 43 H 2.132467 7.990550 4.104386 6.554245 4.562392 44 H 2.799285 5.158584 2.679465 3.644372 2.562166 45 H 4.098634 4.601355 3.784785 2.558893 3.028511 46 H 4.242484 7.413633 6.257010 2.654891 3.060090 47 H 4.429262 8.595244 6.840422 3.883506 2.514430 48 H 3.070038 7.888269 5.749666 3.755761 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816237 10.101240 7.353712 5.458259 42 H 11.090891 12.233730 13.911035 11.584803 9.504026 43 H 9.722467 11.144735 13.113692 11.542243 9.239798 44 H 6.056755 7.088058 9.033717 8.287209 6.107828 45 H 4.864050 5.513223 7.319433 6.656441 4.598493 46 H 5.799452 6.885689 8.469034 6.399367 4.061720 47 H 5.351863 6.962868 8.869221 7.554712 5.163843 48 H 6.692003 8.110931 9.929669 8.105597 5.719781 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973437 4.512985 0.000000 45 H 4.571463 7.186709 6.069034 1.770219 0.000000 46 H 3.490844 6.387827 6.051265 4.763350 4.411024 47 H 4.893583 6.870728 5.983909 4.909980 4.828809 48 H 3.557775 5.132190 4.545769 4.418209 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591733232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2736. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2582 2511. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 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 -0.000000121 0.000000625 0.000000180 2 9 0.000000337 0.000001071 0.000000610 3 9 -0.000000316 0.000000444 -0.000000043 4 8 -0.000000152 -0.000000011 -0.000000099 5 7 0.000000706 -0.000000220 0.000000466 6 7 0.000000533 -0.000000473 0.000000098 7 7 0.000001122 -0.000000369 0.000000462 8 7 -0.000000236 0.000000059 0.000000010 9 7 -0.000000492 -0.000002006 -0.000001079 10 6 0.000000857 -0.000000817 0.000000366 11 6 0.000000701 -0.000000185 0.000000638 12 6 0.000000528 0.000000215 0.000000397 13 6 0.000000077 0.000000422 0.000000154 14 6 -0.000000143 0.000000618 0.000000101 15 6 -0.000000543 0.000000786 -0.000000085 16 6 -0.000000074 0.000000365 0.000000126 17 6 -0.000000074 0.000000167 0.000000051 18 6 -0.000000077 -0.000000054 -0.000000358 19 6 -0.000000389 -0.000001738 -0.000000890 20 6 -0.000000252 -0.000000516 -0.000000342 21 6 -0.000000117 -0.000000709 -0.000000359 22 6 -0.000000182 -0.000001096 -0.000000510 23 6 -0.000000395 -0.000001276 -0.000000738 24 6 -0.000000476 -0.000001097 -0.000000757 25 6 -0.000000434 -0.000000712 -0.000000540 26 6 0.000000060 0.000000506 0.000000222 27 6 -0.000000173 0.000000392 0.000000074 28 6 -0.000000122 0.000000575 0.000000128 29 6 0.000000007 0.000000958 0.000000345 30 6 0.000000162 0.000001119 0.000000521 31 6 0.000000187 0.000000888 0.000000482 32 1 0.000000933 -0.000001054 0.000000216 33 1 0.000000852 0.000000249 0.000000635 34 1 -0.000000155 -0.000000131 -0.000000154 35 1 -0.000000025 0.000000891 0.000000314 36 1 -0.000000075 0.000000171 0.000000028 37 1 0.000000011 -0.000000541 -0.000000174 38 1 -0.000000092 -0.000001235 -0.000000514 39 1 -0.000000603 -0.000001275 -0.000000883 40 1 -0.000000502 -0.000000579 -0.000000547 41 1 -0.000000255 0.000000114 -0.000000130 42 1 -0.000000008 0.000001104 0.000000396 43 1 0.000000290 0.000001394 0.000000703 44 1 0.000000617 0.000000424 0.000000583 45 1 0.000000485 0.000000029 0.000000300 46 1 -0.000000707 0.000000538 -0.000000279 47 1 -0.000000703 0.000000987 -0.000000103 48 1 -0.000000574 0.000000984 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000594 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 0.000000048 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 4.32D-11 DEPred=-3.98D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.69930816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.665147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977897 7.926400 6.673200 2 9 0 -1.990492 10.818701 2.821778 3 9 0 2.366480 9.377831 -0.055849 4 8 0 1.084617 8.418763 4.468680 5 7 0 1.126039 11.196759 5.089677 6 7 0 2.141896 10.917877 5.937878 7 7 0 2.704273 12.620403 4.567915 8 7 0 -0.492101 7.381579 6.489923 9 7 0 3.768871 4.254807 11.990770 10 6 0 3.060137 11.794830 5.586253 11 6 0 1.482604 12.211075 4.283801 12 6 0 -0.101930 10.427906 5.115424 13 6 0 -0.055163 9.191380 4.179110 14 6 0 -1.350970 8.338843 4.373506 15 6 0 -1.368179 7.117343 3.443814 16 6 0 -1.477977 7.879383 5.803047 17 6 0 -2.193724 7.228952 8.033974 18 6 0 -0.874376 7.013032 7.765464 19 6 0 2.985226 4.722764 11.279129 20 6 0 0.121151 6.430268 8.682394 21 6 0 -0.114500 6.371656 10.060247 22 6 0 0.818098 5.810332 10.914308 23 6 0 2.013881 5.302252 10.397607 24 6 0 2.264565 5.362531 9.024200 25 6 0 1.322739 5.923030 8.178276 26 6 0 0.069156 9.649631 2.729423 27 6 0 1.178329 9.295783 1.965422 28 6 0 1.282402 9.735486 0.657630 29 6 0 0.319155 10.525756 0.057535 30 6 0 -0.792647 10.886044 0.808279 31 6 0 -0.894017 10.445765 2.114504 32 1 0 4.017952 11.846025 6.084875 33 1 0 0.829161 12.615869 3.524611 34 1 0 0.914574 7.975104 5.322571 35 1 0 -2.207732 8.974012 4.140215 36 1 0 -2.743981 7.003229 8.934598 37 1 0 -1.027668 6.782391 10.475251 38 1 0 0.628694 5.770979 11.980544 39 1 0 3.191991 4.968524 8.625218 40 1 0 1.511684 5.964472 7.112871 41 1 0 1.953726 8.678735 2.398027 42 1 0 0.439319 10.848519 -0.969356 43 1 0 -1.581451 11.502796 0.394755 44 1 0 -0.929531 11.081268 4.840468 45 1 0 -0.240699 10.104580 6.146325 46 1 0 -0.485628 6.499238 3.616764 47 1 0 -2.258786 6.512963 3.627391 48 1 0 -1.376634 7.427140 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916688 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648263 4.234180 4.799411 0.000000 5 N 5.481339 3.872862 5.596752 2.846860 0.000000 6 N 5.975108 5.176538 6.192491 3.085766 1.352473 7 N 7.665047 5.323152 5.657523 4.504099 2.188566 8 N 2.551393 5.245405 7.416444 2.765359 4.374318 9 N 9.342164 12.661966 13.165603 9.006975 10.139050 10 C 7.252866 5.839864 6.177083 4.068105 2.084469 11 C 6.630515 4.017289 5.257477 3.817618 1.343656 12 C 4.117691 2.996699 5.825614 2.421328 1.449036 13 C 4.045124 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875212 2.438755 3.849176 15 C 3.697931 3.804504 5.595099 2.959772 5.056839 16 C 1.734686 4.217846 7.166021 2.939108 4.277240 17 C 1.718449 6.332029 9.531966 4.987433 5.952579 18 C 2.540095 6.337891 8.790243 4.084424 5.353977 19 C 8.187594 11.551840 12.269239 7.978405 9.147595 20 C 3.984893 7.619987 9.491392 4.757916 6.052838 21 C 4.699825 8.700057 10.841021 6.074055 7.037550 22 C 6.072423 9.922751 11.639110 6.958524 7.939442 23 C 6.758344 10.191144 11.225392 6.762275 7.981704 24 C 6.291584 9.292219 9.928762 5.611203 7.128459 25 C 4.977371 7.977291 8.990321 4.477331 6.114765 26 C 5.273275 2.370106 3.620679 2.360341 3.013537 27 C 6.427488 3.618570 2.346055 2.654100 3.657515 28 C 7.590127 4.070470 1.346178 4.036952 4.669348 29 C 7.835446 3.614045 2.349921 4.948085 5.140404 30 C 6.923302 2.343832 3.605760 4.796888 4.701943 31 C 5.609943 1.357046 4.059773 3.683188 3.673727 32 H 8.040615 6.914087 6.821131 4.791938 3.126520 33 H 6.811638 3.416758 5.066353 4.309550 2.133411 34 H 4.120424 4.772779 5.744831 0.977179 3.236976 35 H 2.847219 2.277794 6.220406 3.354960 4.117780 36 H 2.453749 7.245146 10.610546 6.050316 6.880855 37 H 4.423544 8.706003 11.364885 6.574067 7.288999 38 H 6.769139 10.780660 12.684796 7.977890 8.784673 39 H 7.115260 9.734610 9.771612 5.798447 7.453798 40 H 4.919229 7.364935 7.985753 3.632861 5.623065 41 H 6.569932 4.507313 2.584688 2.260650 3.777630 42 H 8.867063 4.503062 2.590631 5.991023 6.107760 43 H 7.359317 2.554553 4.506071 5.763336 5.428302 44 H 4.184244 2.295580 6.143232 3.359159 2.073840 45 H 3.537558 3.824181 6.767016 2.722670 2.043852 46 H 4.194042 4.642669 5.468904 2.622214 5.180120 47 H 3.433930 4.388664 6.570146 3.939312 5.960978 48 H 4.592903 3.472680 4.882122 3.366122 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430878 0.000000 9 N 9.147735 11.234560 7.628362 0.000000 10 C 1.317518 1.358390 5.736880 9.918271 0.000000 11 C 2.200681 1.319373 5.664844 11.310464 2.087643 12 C 2.439520 3.602997 3.364756 10.018015 3.476899 13 C 3.301685 4.418580 2.967515 10.000751 4.296871 14 C 4.615061 5.900385 2.476536 10.045638 5.733452 15 C 5.743260 6.937733 3.180583 10.374674 6.788145 16 C 4.728013 6.441587 1.300600 8.885656 5.997684 17 C 6.066250 8.066702 2.302805 7.749472 7.378458 18 C 5.261728 7.380627 1.381654 6.857168 6.564674 19 C 8.223113 10.367837 6.488266 1.157375 9.079018 20 C 5.635105 7.868877 2.467388 5.383665 6.855819 21 C 6.538606 8.783964 3.729576 4.825820 7.713997 22 C 7.252883 9.497969 4.874487 3.505066 8.320404 23 C 7.172226 9.381753 5.086605 2.591389 8.148457 24 C 6.356280 8.528102 4.254212 3.505785 7.336681 25 C 5.535242 7.732927 2.876030 4.827177 6.649449 26 C 4.024784 4.376001 4.427237 11.338632 4.659327 27 C 4.397734 4.489385 5.188990 11.516508 4.785066 28 C 5.478850 5.063081 6.534935 12.832008 5.629615 29 C 6.168839 5.515420 7.205525 13.915007 6.300020 30 C 5.909767 5.419530 6.682266 13.777839 6.204746 31 C 4.904880 4.867850 5.356777 12.554327 5.432159 32 H 2.098250 2.150949 6.358924 9.621238 1.081043 33 H 3.229598 2.145821 6.159269 12.256635 3.146701 34 H 3.247281 5.035011 1.921903 8.151840 4.388995 35 H 5.092099 6.132446 3.316679 10.937180 6.148047 36 H 6.940936 8.961252 3.345228 7.701380 8.237636 37 H 6.909134 9.105295 4.065550 5.629589 8.107836 38 H 8.080480 10.303869 5.830707 3.487061 9.115133 39 H 6.612057 8.674724 4.894370 3.488427 7.473363 40 H 5.129717 7.224991 2.532077 5.640190 6.222648 41 H 4.192816 4.561631 4.940474 10.718517 4.593362 42 H 7.114314 6.239467 8.278167 14.917366 7.123216 43 H 6.703108 6.085371 7.437888 14.684239 6.970027 44 H 3.265681 3.955724 4.074278 10.945427 4.121022 45 H 2.526195 4.182536 2.756083 9.189887 3.750486 46 H 5.640551 6.967698 3.005596 9.657236 6.670430 47 H 6.641356 7.925740 3.474155 10.553578 7.747658 48 H 6.090931 6.952294 4.187152 11.338888 6.994975 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390316 1.551730 0.000000 14 C 4.799101 2.544549 1.563242 0.000000 15 C 5.897342 3.918864 2.562479 1.535149 0.000000 16 C 5.462298 2.976794 2.526441 1.506925 2.481680 17 C 7.238835 4.809038 4.825406 3.916774 4.665142 18 C 6.685580 4.390985 4.275306 3.672914 4.351021 19 C 10.356993 8.948208 8.923159 8.919992 9.277839 20 C 7.390460 5.362289 5.285299 4.937238 5.489344 21 C 8.367609 6.395670 6.522433 6.143102 6.775318 22 C 9.239843 7.469638 7.586630 7.340321 7.892804 23 C 9.240819 7.658358 7.620759 7.538760 7.942804 24 C 8.365728 6.821792 6.596675 6.599961 6.885993 25 C 7.398108 5.630689 5.345471 5.240339 5.575173 26 C 3.312842 2.515549 1.525465 2.537308 2.998127 27 C 3.737164 3.583753 2.536300 3.621043 3.662778 28 C 4.395195 4.718872 3.806042 4.763716 4.652212 29 C 4.696300 5.076330 4.348339 5.118545 5.092274 30 C 4.360244 4.386170 3.844252 4.417103 4.634694 31 C 3.670217 3.103747 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222006 6.637351 7.638458 33 H 1.080377 2.860909 3.596876 4.875094 5.921876 34 H 4.398313 2.663161 1.930601 2.483086 3.078383 35 H 4.910985 2.738475 2.163866 1.091745 2.153379 36 H 8.161838 5.770176 5.884931 4.952566 5.661674 37 H 8.608492 6.547863 6.811048 6.305423 7.047641 38 H 10.071934 8.327704 8.545711 8.269222 8.869947 39 H 8.615362 7.278284 6.938617 7.076341 7.229075 40 H 6.857444 5.149348 4.634102 4.619150 4.804654 41 H 4.031814 3.830087 2.733258 3.865107 3.816630 42 H 5.526360 6.123268 5.431144 6.168450 6.055146 43 H 5.001477 5.062519 4.689728 5.088633 5.345507 44 H 2.721165 1.089682 2.184854 2.813638 4.225606 45 H 3.297892 1.089290 2.176761 2.737410 4.183103 46 H 6.078154 4.222279 2.783732 2.169243 1.091266 47 H 6.848164 4.710950 3.512017 2.171325 1.091859 48 H 5.883819 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737694 6.605568 5.699798 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027195 2.500960 3.716560 1.399087 22 C 5.973100 4.402258 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753900 2.487134 3.717497 1.398299 26 C 3.869698 6.254484 5.762258 10.289556 6.767929 27 C 4.877450 7.243608 6.562396 10.531976 7.378788 28 C 6.127000 8.530921 7.911053 11.867740 8.756130 29 C 6.576007 8.989274 8.554292 12.911499 9.549890 30 C 5.870042 8.218760 7.962998 12.723877 9.093440 31 C 4.531300 6.861286 6.611913 11.480053 7.764790 32 H 6.783724 7.981307 7.079341 8.876241 7.159789 33 H 5.740074 7.647945 7.230398 11.273077 8.084903 34 H 2.442195 4.191654 3.177050 7.095484 3.782122 35 H 2.120322 4.266941 4.331941 9.798164 5.703132 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742068 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672822 3.401479 39 H 6.184364 5.870692 4.631904 2.673274 3.401474 40 H 3.784257 4.022112 2.686752 4.590302 2.148011 41 H 4.899970 7.146125 6.291431 9.776895 6.921503 42 H 7.639190 10.054558 9.629841 13.929534 10.619720 43 H 6.510718 8.774867 8.659405 13.612236 9.864804 44 H 3.388129 5.161105 5.010907 9.859627 6.123408 45 H 2.569085 3.955599 3.546946 8.106553 4.479190 46 H 2.769365 4.791848 4.198431 8.597356 5.102307 47 H 2.685189 4.464845 4.392073 9.447410 5.587843 48 H 3.436919 5.698820 5.407272 10.257801 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032423 9.071575 9.026778 7.926113 6.719303 27 C 8.703339 9.610447 9.367401 8.153326 7.070776 28 C 10.083446 10.991899 10.726406 9.491411 8.431879 29 C 10.839688 11.847095 11.707868 10.528276 9.388221 30 C 10.316903 11.423186 11.445984 10.361327 9.133632 31 C 8.963305 10.092330 10.174547 9.141106 7.882797 32 H 7.927764 8.366126 8.089310 7.331418 6.835815 33 H 9.088191 10.046047 10.105970 9.215030 8.166659 34 H 5.106428 5.996921 5.840258 4.727586 3.540150 35 H 6.797106 8.065535 8.393974 7.543046 6.170791 36 H 2.929188 4.246253 5.260321 5.271190 4.275169 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264973 9.057837 8.683176 7.416199 6.434542 42 H 11.916423 12.913104 12.745516 11.545508 10.426891 43 H 11.040937 12.199302 12.305699 11.267743 10.007563 44 H 7.077486 8.229733 8.540638 7.772375 6.543784 45 H 5.410123 6.503482 6.798447 6.086504 4.904949 46 H 6.455422 7.445027 7.325309 6.172198 4.940607 47 H 6.782297 7.941036 8.096748 7.135106 5.821159 48 H 7.837374 8.942405 8.944952 7.837975 6.554855 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628161 5.615790 6.433708 7.193958 7.204574 33 H 3.163621 3.684557 4.089207 4.080355 3.605692 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308993 8.319239 9.601312 10.029618 9.215260 37 H 8.331983 9.143345 10.509181 11.151480 10.504549 38 H 10.046904 10.631511 12.014701 12.839854 12.369463 39 H 8.150170 8.193467 9.479078 10.608544 10.582954 40 H 5.905582 6.140439 7.479523 8.485588 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987094 4.919340 4.974359 4.039232 45 H 3.460954 4.488623 5.708050 6.128962 5.423105 46 H 3.319659 3.649157 4.728182 5.434025 5.217846 47 H 4.008035 4.724403 5.634195 5.957529 5.405627 48 H 2.672065 3.194740 3.927613 4.237055 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469313 0.000000 33 H 3.109195 4.161250 0.000000 34 H 4.434734 5.019571 4.977615 0.000000 35 H 2.827616 7.126662 4.781716 3.484907 0.000000 36 H 7.860477 8.791890 8.575373 5.232236 5.211301 37 H 9.129089 8.388926 9.262217 5.634268 6.806499 38 H 11.023204 9.118781 10.880970 7.019152 8.931713 39 H 9.438487 7.378046 9.491103 5.013345 8.081844 40 H 7.131133 6.475401 7.588315 2.757600 5.632768 41 H 3.363394 5.280682 4.246747 3.182435 4.521077 42 H 3.383813 7.972691 4.844713 6.933306 6.052138 43 H 2.132467 7.990531 4.104386 6.554245 4.562395 44 H 2.799286 5.158585 2.679455 3.644365 2.562163 45 H 4.098635 4.601360 3.784779 2.558884 3.028511 46 H 4.242481 7.413632 6.257023 2.654905 3.060089 47 H 4.429262 8.595244 6.840427 3.883516 2.514430 48 H 3.070035 7.888263 5.749676 3.755772 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316919 0.000000 38 H 4.708627 2.456094 0.000000 39 H 6.282635 4.951591 4.297981 0.000000 40 H 4.744301 4.292190 4.950894 2.470331 0.000000 41 H 8.222075 8.816256 10.101257 7.353698 5.458240 42 H 11.090895 12.233743 13.911046 11.584792 9.504014 43 H 9.722474 11.144743 13.113695 11.542227 9.239784 44 H 6.056776 7.088071 9.033711 8.287154 6.107778 45 H 4.864079 5.513244 7.319430 6.656376 4.598429 46 H 5.799441 6.885697 8.469055 6.399421 4.061772 47 H 5.351842 6.962860 8.869230 7.554769 5.163899 48 H 6.691991 8.110933 9.929682 8.105638 5.719819 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973439 4.512987 0.000000 45 H 4.571462 7.186709 6.069035 1.770218 0.000000 46 H 3.490842 6.387822 6.051261 4.763349 4.411026 47 H 4.893583 6.870728 5.983908 4.909978 4.828810 48 H 3.557778 5.132189 4.545766 4.418206 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592878446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000021 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3513 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2808 2689. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000180 0.000000599 0.000000181 2 9 0.000000375 0.000001025 0.000000611 3 9 -0.000000361 0.000000461 -0.000000024 4 8 -0.000000132 -0.000000033 0.000000011 5 7 0.000000592 0.000000234 0.000000142 6 7 0.000000822 -0.000000492 0.000000589 7 7 0.000000552 -0.000000504 0.000000419 8 7 -0.000000091 -0.000000092 -0.000000116 9 7 -0.000000536 -0.000002010 -0.000001127 10 6 0.000000934 -0.000000932 0.000000377 11 6 0.000001156 -0.000000030 0.000000359 12 6 0.000000296 -0.000000088 0.000000365 13 6 0.000000140 0.000000444 0.000000126 14 6 -0.000000178 0.000000426 0.000000235 15 6 -0.000000458 0.000000884 -0.000000047 16 6 -0.000000483 0.000000673 -0.000000067 17 6 -0.000000234 0.000000285 0.000000058 18 6 -0.000000158 -0.000000104 -0.000000207 19 6 -0.000000369 -0.000001722 -0.000000874 20 6 -0.000000220 -0.000000538 -0.000000170 21 6 -0.000000126 -0.000000643 -0.000000403 22 6 -0.000000079 -0.000001112 -0.000000580 23 6 -0.000000440 -0.000001268 -0.000000704 24 6 -0.000000509 -0.000001113 -0.000000731 25 6 -0.000000339 -0.000000818 -0.000000546 26 6 -0.000000051 0.000000544 0.000000243 27 6 -0.000000053 0.000000382 -0.000000038 28 6 -0.000000090 0.000000559 0.000000160 29 6 -0.000000032 0.000000980 0.000000338 30 6 0.000000230 0.000001091 0.000000481 31 6 0.000000095 0.000000943 0.000000527 32 1 0.000000921 -0.000001022 0.000000241 33 1 0.000000943 0.000000140 0.000000733 34 1 -0.000000153 -0.000000108 -0.000000179 35 1 -0.000000037 0.000000882 0.000000288 36 1 -0.000000014 0.000000160 0.000000020 37 1 0.000000025 -0.000000504 -0.000000181 38 1 -0.000000082 -0.000001209 -0.000000498 39 1 -0.000000625 -0.000001318 -0.000000888 40 1 -0.000000527 -0.000000591 -0.000000598 41 1 -0.000000252 0.000000132 -0.000000121 42 1 -0.000000017 0.000001095 0.000000412 43 1 0.000000282 0.000001375 0.000000701 44 1 0.000000574 0.000000467 0.000000557 45 1 0.000000525 0.000000007 0.000000380 46 1 -0.000000726 0.000000525 -0.000000303 47 1 -0.000000711 0.000000970 -0.000000110 48 1 -0.000000563 0.000000969 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000600 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 0.000000070 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= 1.73D-11 DEPred=-1.67D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.28744207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00001 -0.00001 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 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0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000046 0.000004 NO Predicted change in Energy=-4.597137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926441 6.673215 2 9 0 -1.990511 10.818679 2.821756 3 9 0 2.366496 9.377845 -0.055835 4 8 0 1.084620 8.418797 4.468697 5 7 0 1.126012 11.196780 5.089686 6 7 0 2.141831 10.917931 5.937944 7 7 0 2.704278 12.620387 4.567922 8 7 0 -0.492099 7.381577 6.489919 9 7 0 3.768869 4.254752 11.990737 10 6 0 3.060094 11.794861 5.586315 11 6 0 1.482619 12.211053 4.283775 12 6 0 -0.101958 10.427927 5.115416 13 6 0 -0.055169 9.191395 4.179112 14 6 0 -1.350966 8.338840 4.373505 15 6 0 -1.368149 7.117333 3.443824 16 6 0 -1.477974 7.879392 5.803049 17 6 0 -2.193710 7.228990 8.033988 18 6 0 -0.874368 7.013046 7.765467 19 6 0 2.985225 4.722722 11.279103 20 6 0 0.121157 6.430269 8.682390 21 6 0 -0.114464 6.371703 10.060249 22 6 0 0.818132 5.810364 10.914303 23 6 0 2.013883 5.302225 10.397588 24 6 0 2.264537 5.362459 9.024174 25 6 0 1.322714 5.922972 8.178257 26 6 0 0.069152 9.649635 2.729422 27 6 0 1.178334 9.295795 1.965430 28 6 0 1.282410 9.735491 0.657635 29 6 0 0.319157 10.525745 0.057530 30 6 0 -0.792654 10.886025 0.808264 31 6 0 -0.894027 10.445753 2.114492 32 1 0 4.017888 11.846074 6.084976 33 1 0 0.829212 12.615815 3.524537 34 1 0 0.914572 7.975128 5.322582 35 1 0 -2.207736 8.973994 4.140202 36 1 0 -2.743962 7.003280 8.934618 37 1 0 -1.027607 6.782485 10.475263 38 1 0 0.628752 5.771047 11.980546 39 1 0 3.191939 4.968405 8.625181 40 1 0 1.511635 5.964381 7.112846 41 1 0 1.953736 8.678760 2.398044 42 1 0 0.439323 10.848503 -0.969363 43 1 0 -1.581463 11.502764 0.394731 44 1 0 -0.929558 11.081284 4.840443 45 1 0 -0.240740 10.104607 6.146317 46 1 0 -0.485592 6.499240 3.616787 47 1 0 -2.258749 6.512941 3.627397 48 1 0 -1.376598 7.427120 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714878 5.416645 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481300 3.872878 5.596759 2.846845 0.000000 6 N 5.975042 5.176556 6.192554 3.085782 1.352474 7 N 7.665009 5.323185 5.657500 4.504053 2.188566 8 N 2.551392 5.245411 7.416438 2.765359 4.374324 9 N 9.342163 12.661983 13.165584 9.006972 10.139080 10 C 7.252806 5.839891 6.177127 4.068091 2.084470 11 C 6.630492 4.017317 5.257425 3.817565 1.343656 12 C 4.117660 2.996698 5.825614 2.421325 1.449037 13 C 4.045111 2.869846 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875211 2.438757 3.849176 15 C 3.697955 3.804506 5.595096 2.959773 5.056836 16 C 1.734686 4.217844 7.166019 2.939106 4.277230 17 C 1.718449 6.332023 9.531962 4.987423 5.952548 18 C 2.540095 6.337894 8.790235 4.084417 5.353966 19 C 8.187593 11.551855 12.269222 7.978402 9.147621 20 C 3.984893 7.619995 9.491382 4.757911 6.052841 21 C 4.699828 8.700054 10.840997 6.074032 7.037517 22 C 6.072425 9.922752 11.639084 6.958504 7.939422 23 C 6.758343 10.191157 11.225377 6.762271 7.981725 24 C 6.291581 9.292242 9.928761 5.611219 7.128516 25 C 4.977367 7.977313 8.990323 4.477351 6.114819 26 C 5.273266 2.370106 3.620679 2.360342 3.013546 27 C 6.427482 3.618570 2.346054 2.654102 3.657521 28 C 7.590123 4.070470 1.346178 4.036953 4.669358 29 C 7.835442 3.614045 2.349921 4.948086 5.140418 30 C 6.923296 2.343832 3.605760 4.796888 4.701959 31 C 5.609934 1.357046 4.059773 3.683188 3.673742 32 H 8.040545 6.914116 6.821203 4.791935 3.126520 33 H 6.811636 3.416788 5.066237 4.309481 2.133410 34 H 4.120412 4.772779 5.744830 0.977179 3.236972 35 H 2.847218 2.277795 6.220404 3.354961 4.117787 36 H 2.453750 7.245139 10.610542 6.050305 6.880817 37 H 4.423549 8.705988 11.364852 6.574029 7.288931 38 H 6.769143 10.780657 12.684763 7.977861 8.784634 39 H 7.115256 9.734642 9.771620 5.798479 7.453887 40 H 4.919222 7.364964 7.985770 3.632909 5.623156 41 H 6.569928 4.507313 2.584688 2.260652 3.777630 42 H 8.867060 4.503062 2.590631 5.991024 6.107775 43 H 7.359310 2.554553 4.506071 5.763337 5.428320 44 H 4.184224 2.295579 6.143225 3.359158 2.073844 45 H 3.537512 3.824174 6.767019 2.722672 2.043849 46 H 4.194065 4.642672 5.468905 2.622216 5.180114 47 H 3.433969 4.388666 6.570142 3.939314 5.960977 48 H 4.592925 3.472683 4.882116 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443880 6.430865 0.000000 9 N 9.147760 11.234561 7.628360 0.000000 10 C 1.317518 1.358390 5.736867 9.918276 0.000000 11 C 2.200682 1.319373 5.664841 11.310479 2.087643 12 C 2.439518 3.602998 3.364776 10.018055 3.476899 13 C 3.301701 4.418564 2.967521 10.000760 4.296873 14 C 4.615064 5.900377 2.476533 10.045631 5.733449 15 C 5.743270 6.937713 3.180564 10.374635 6.788142 16 C 4.727992 6.441569 1.300600 8.885655 5.997660 17 C 6.066186 8.066664 2.302805 7.749471 7.378396 18 C 5.261695 7.380601 1.381654 6.857167 6.564636 19 C 8.223133 10.367834 6.488264 1.157375 9.079018 20 C 5.635089 7.868858 2.467387 5.383664 6.855791 21 C 6.538537 8.783907 3.729572 4.825820 7.713919 22 C 7.252832 9.497921 4.874483 3.505066 8.320339 23 C 7.172236 9.381746 5.086603 2.591389 8.148449 24 C 6.356347 8.528134 4.254213 3.505784 7.336728 25 C 5.535303 7.732956 2.876032 4.827176 6.649491 26 C 4.024821 4.375996 4.427237 11.338634 4.659352 27 C 4.397786 4.489363 5.188987 11.516500 4.785098 28 C 5.478908 5.063070 6.534931 12.831998 5.629658 29 C 6.168891 5.515430 7.205523 13.915002 6.300068 30 C 5.909808 5.419555 6.682267 13.777843 6.204790 31 C 4.904913 4.867869 5.356780 12.554334 5.432193 32 H 2.098250 2.150949 6.358906 9.621236 1.081043 33 H 3.229598 2.145820 6.159269 12.256650 3.146701 34 H 3.247295 5.034976 1.921901 8.151840 4.388983 35 H 5.092102 6.132455 3.316681 10.937182 6.148053 36 H 6.940859 8.961208 3.345228 7.701379 8.237563 37 H 6.909018 9.105205 4.065544 5.629590 8.107714 38 H 8.080400 10.303798 5.830702 3.487061 9.115039 39 H 6.612173 8.674791 4.894372 3.488425 7.473459 40 H 5.129835 7.225058 2.532081 5.640190 6.222742 41 H 4.192870 4.561590 4.940469 10.718503 4.593385 42 H 7.114368 6.239481 8.278165 14.917359 7.123268 43 H 6.703146 6.085408 7.437891 14.684246 6.970073 44 H 3.265673 3.955739 4.074306 10.945476 4.121024 45 H 2.526175 4.182536 2.756109 9.189940 3.750474 46 H 5.640563 6.967666 3.005570 9.657184 6.670421 47 H 6.641361 7.925725 3.474135 10.553532 7.747653 48 H 6.090949 6.952279 4.187135 11.338847 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390293 1.551730 0.000000 14 C 4.799093 2.544551 1.563242 0.000000 15 C 5.897320 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976792 2.526439 1.506924 2.481681 17 C 7.238815 4.809021 4.825397 3.916774 4.665150 18 C 6.685570 4.390991 4.275305 3.672912 4.351011 19 C 10.357005 8.948245 8.923167 8.919985 9.277803 20 C 7.390457 5.362308 5.285302 4.937234 5.489323 21 C 8.367577 6.395662 6.522420 6.143096 6.775306 22 C 9.239820 7.469641 7.586621 7.340314 7.892785 23 C 9.240827 7.658391 7.620766 7.538754 7.942770 24 C 8.365765 6.821851 6.596698 6.599957 6.885950 25 C 7.398144 5.630747 5.345495 5.240336 5.575133 26 C 3.312818 2.515549 1.525464 2.537307 2.998126 27 C 3.737117 3.583753 2.536301 3.621042 3.662776 28 C 4.395154 4.718872 3.806042 4.763716 4.652210 29 C 4.696281 5.076329 4.348338 5.118545 5.092275 30 C 4.360245 4.386168 3.844251 4.417104 4.634696 31 C 3.670220 3.103746 2.557294 3.122662 3.615287 32 H 3.131313 4.463666 5.222014 6.637350 7.638460 33 H 1.080376 2.860914 3.596839 4.875083 5.921842 34 H 4.398279 2.663170 1.930603 2.483081 3.078370 35 H 4.910996 2.738478 2.163867 1.091745 2.153379 36 H 8.161816 5.770156 5.884921 4.952566 5.661686 37 H 8.608433 6.547827 6.811021 6.305415 7.047640 38 H 10.071894 8.327693 8.545695 8.269214 8.869933 39 H 8.615425 7.278365 6.938652 7.076339 7.229022 40 H 6.857507 5.149433 4.634145 4.619148 4.804600 41 H 4.031752 3.830088 2.733258 3.865106 3.816626 42 H 5.526343 6.123267 5.431144 6.168450 6.055147 43 H 5.001494 5.062517 4.689727 5.088633 5.345510 44 H 2.721186 1.089682 2.184855 2.813648 4.225614 45 H 3.297900 1.089290 2.176761 2.737407 4.183100 46 H 6.078119 4.222279 2.783733 2.169244 1.091266 47 H 6.848149 4.710951 3.512018 2.171325 1.091859 48 H 5.883797 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289558 6.767928 27 C 4.877447 7.243602 6.562390 10.531968 7.378782 28 C 6.126998 8.530916 7.911047 11.867729 8.756123 29 C 6.576006 8.989270 8.554288 12.911494 9.549887 30 C 5.870041 8.218756 7.962996 12.723880 9.093441 31 C 4.531298 6.861281 6.611912 11.480060 7.764792 32 H 6.783697 7.981232 7.079292 8.876231 7.159749 33 H 5.740072 7.647946 7.230400 11.273091 8.084909 34 H 2.442189 4.191642 3.177042 7.095484 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742077 2.723901 4.581660 2.158265 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184365 5.870688 4.631903 2.673273 3.401474 40 H 3.784257 4.022104 2.686750 4.590302 2.148010 41 H 4.899968 7.146119 6.291423 9.776881 6.921493 42 H 7.639189 10.054554 9.629837 13.929527 10.619715 43 H 6.510717 8.774864 8.659405 13.612243 9.864807 44 H 3.388139 5.161103 5.010925 9.859674 6.123439 45 H 2.569079 3.955574 3.546954 8.106604 4.479218 46 H 2.769365 4.791854 4.198415 8.597306 5.102278 47 H 2.685192 4.464862 4.392065 9.447367 5.587821 48 H 3.436919 5.698828 5.407262 10.257762 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032409 9.071563 9.026779 7.926128 6.719319 27 C 8.703318 9.610427 9.367393 8.153334 7.070786 28 C 10.083426 10.991879 10.726397 9.491415 8.431885 29 C 10.839672 11.847080 11.707864 10.528283 9.388230 30 C 10.316893 11.423177 11.445987 10.361340 9.133645 31 C 8.963296 10.092324 10.174552 9.141123 7.882813 32 H 7.927665 8.366040 8.089291 7.331466 6.835856 33 H 9.088179 10.046040 10.105982 9.215060 8.166688 34 H 5.106406 5.996903 5.840256 4.727603 3.540171 35 H 6.797107 8.065536 8.393976 7.543050 6.170795 36 H 2.929196 4.246259 5.260319 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683163 7.416202 6.434549 42 H 11.916407 12.913088 12.745510 11.545513 10.426897 43 H 11.040929 12.199298 12.305705 11.267758 10.007578 44 H 7.077493 8.229751 8.540681 7.772439 6.543846 45 H 5.410119 6.503493 6.798493 6.086579 4.905022 46 H 6.455402 7.444998 7.325264 6.172141 4.940554 47 H 6.782292 7.941021 8.096709 7.135049 5.821105 48 H 7.837361 8.942385 8.944917 7.837931 6.554816 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628197 5.615839 6.433772 7.194024 7.204630 33 H 3.163561 3.684458 4.089105 4.080280 3.605657 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045922 4.093913 36 H 7.308986 8.319232 9.601307 10.029614 9.215256 37 H 8.331956 9.143313 10.509150 11.151454 10.504528 38 H 10.046884 10.631483 12.014674 12.839833 12.369449 39 H 8.150196 8.193486 9.479093 10.608561 10.582977 40 H 5.905613 6.140465 7.479543 8.485608 8.323466 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319660 3.649157 4.728184 5.434029 5.217850 47 H 4.008034 4.724400 5.634192 5.957529 5.405627 48 H 2.672063 3.194735 3.927609 4.237055 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469354 0.000000 33 H 3.109171 4.161249 0.000000 34 H 4.434734 5.019565 4.977572 0.000000 35 H 2.827615 7.126666 4.781731 3.484905 0.000000 36 H 7.860471 8.791799 8.575377 5.232224 5.211303 37 H 9.129068 8.388777 9.262187 5.634233 6.806498 38 H 11.023191 9.118659 10.880951 7.019127 8.931714 39 H 9.438514 7.378154 9.491150 5.013377 8.081848 40 H 7.131161 6.475503 7.588362 2.757651 5.632771 41 H 3.363395 5.280726 4.246639 3.182434 4.521076 42 H 3.383813 7.972764 4.844641 6.933305 6.052136 43 H 2.132468 7.990587 4.104379 6.554245 4.562395 44 H 2.799280 5.158583 2.679489 3.644376 2.562176 45 H 4.098631 4.601345 3.784797 2.558899 3.028507 46 H 4.242484 7.413630 6.256972 2.654890 3.060090 47 H 4.429262 8.595241 6.840406 3.883505 2.514429 48 H 3.070037 7.888277 5.749635 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708637 2.456096 0.000000 39 H 6.282626 4.951592 4.297980 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816220 10.101224 7.353715 5.458266 42 H 11.090892 12.233718 13.911023 11.584806 9.504031 43 H 9.722471 11.144726 13.113685 11.542250 9.239807 44 H 6.056769 7.088053 9.033715 8.287235 6.107859 45 H 4.864049 5.513205 7.319425 6.656472 4.598529 46 H 5.799450 6.885689 8.469031 6.399352 4.061702 47 H 5.351865 6.962875 8.869225 7.554696 5.163823 48 H 6.692003 8.110931 9.929667 8.105585 5.719768 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477814 5.973429 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387826 6.051266 4.763356 4.411025 47 H 4.893579 6.870727 5.983910 4.909988 4.828807 48 H 3.557770 5.132189 4.545770 4.418212 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598964374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000015 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2867 1490. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1365 251. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000125 0.000000595 0.000000271 2 9 0.000000293 0.000001074 0.000000662 3 9 -0.000000294 0.000000444 -0.000000028 4 8 -0.000000100 0.000000031 -0.000000208 5 7 0.000000667 -0.000000597 0.000000493 6 7 0.000000611 -0.000000609 0.000000089 7 7 0.000001108 -0.000000515 0.000000476 8 7 -0.000000189 0.000000112 -0.000000183 9 7 -0.000000402 -0.000002056 -0.000001010 10 6 0.000000770 -0.000000472 0.000000255 11 6 0.000000765 0.000000024 0.000000722 12 6 0.000000636 0.000000484 0.000000378 13 6 0.000000014 -0.000000012 0.000000286 14 6 -0.000000061 0.000000934 0.000000045 15 6 -0.000000712 0.000000709 -0.000000103 16 6 -0.000000055 0.000000190 0.000000092 17 6 0.000000002 0.000000207 -0.000000000 18 6 -0.000000247 -0.000000142 0.000000002 19 6 -0.000000550 -0.000001667 -0.000000990 20 6 -0.000000263 -0.000000459 -0.000000495 21 6 -0.000000143 -0.000000725 -0.000000254 22 6 -0.000000344 -0.000001004 -0.000000461 23 6 -0.000000179 -0.000001383 -0.000000728 24 6 -0.000000452 -0.000001142 -0.000000752 25 6 -0.000000431 -0.000000645 -0.000000583 26 6 0.000000088 0.000000625 0.000000161 27 6 -0.000000157 0.000000384 0.000000101 28 6 -0.000000128 0.000000620 -0.000000008 29 6 0.000000006 0.000000926 0.000000392 30 6 0.000000115 0.000001104 0.000000574 31 6 0.000000231 0.000000915 0.000000290 32 1 0.000000903 -0.000001106 0.000000242 33 1 0.000000838 0.000000233 0.000000631 34 1 -0.000000192 -0.000000141 -0.000000120 35 1 0.000000049 0.000000900 0.000000326 36 1 -0.000000105 0.000000220 0.000000017 37 1 0.000000054 -0.000000573 -0.000000172 38 1 -0.000000103 -0.000001233 -0.000000505 39 1 -0.000000606 -0.000001262 -0.000000900 40 1 -0.000000478 -0.000000608 -0.000000527 41 1 -0.000000257 0.000000110 -0.000000100 42 1 0.000000011 0.000001099 0.000000385 43 1 0.000000298 0.000001384 0.000000728 44 1 0.000000595 0.000000408 0.000000556 45 1 0.000000374 0.000000063 0.000000333 46 1 -0.000000626 0.000000541 -0.000000237 47 1 -0.000000649 0.000001024 -0.000000105 48 1 -0.000000579 0.000000987 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 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= -3.55D-11 DEPred=-4.60D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.89514325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57678 0.42322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93234 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 0.00000 -0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 -0.00000 0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 -0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 -0.00000 0.00000 0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 -0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 -0.00000 -0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 0.00000 2.09400 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 -0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A70 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A72 2.06814 -0.00000 -0.00000 0.00000 -0.00000 2.06814 A73 2.07459 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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=-2.055023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926425 6.673210 2 9 0 -1.990504 10.818687 2.821763 3 9 0 2.366491 9.377837 -0.055840 4 8 0 1.084618 8.418784 4.468691 5 7 0 1.126023 11.196771 5.089682 6 7 0 2.141856 10.917910 5.937919 7 7 0 2.704277 12.620393 4.567921 8 7 0 -0.492100 7.381579 6.489921 9 7 0 3.768871 4.254773 11.990748 10 6 0 3.060111 11.794849 5.586293 11 6 0 1.482614 12.211062 4.283785 12 6 0 -0.101947 10.427920 5.115419 13 6 0 -0.055167 9.191389 4.179111 14 6 0 -1.350968 8.338842 4.373506 15 6 0 -1.368163 7.117338 3.443821 16 6 0 -1.477976 7.879389 5.803048 17 6 0 -2.193716 7.228975 8.033983 18 6 0 -0.874372 7.013041 7.765466 19 6 0 2.985226 4.722738 11.279112 20 6 0 0.121155 6.430269 8.682392 21 6 0 -0.114479 6.371681 10.060248 22 6 0 0.818118 5.810348 10.914304 23 6 0 2.013883 5.302235 10.397595 24 6 0 2.264550 5.362491 9.024184 25 6 0 1.322726 5.922998 8.178265 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178332 9.295789 1.965427 28 6 0 1.282407 9.735487 0.657633 29 6 0 0.319157 10.525747 0.057531 30 6 0 -0.792650 10.886031 0.808269 31 6 0 -0.894023 10.445757 2.114496 32 1 0 4.017912 11.846055 6.084939 33 1 0 0.829194 12.615836 3.524566 34 1 0 0.914571 7.975119 5.322579 35 1 0 -2.207735 8.974003 4.140208 36 1 0 -2.743969 7.003260 8.934611 37 1 0 -1.027633 6.782442 10.475258 38 1 0 0.628728 5.771014 11.980544 39 1 0 3.191963 4.968458 8.625195 40 1 0 1.511657 5.964423 7.112856 41 1 0 1.953732 8.678749 2.398038 42 1 0 0.439322 10.848506 -0.969361 43 1 0 -1.581458 11.502775 0.394739 44 1 0 -0.929546 11.081279 4.840450 45 1 0 -0.240725 10.104598 6.146319 46 1 0 -0.485608 6.499241 3.616778 47 1 0 -2.258765 6.512951 3.627396 48 1 0 -1.376615 7.427129 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234180 4.799412 0.000000 5 N 5.481316 3.872873 5.596757 2.846851 0.000000 6 N 5.975068 5.176550 6.192530 3.085776 1.352474 7 N 7.665025 5.323174 5.657512 4.504072 2.188566 8 N 2.551392 5.245408 7.416440 2.765358 4.374321 9 N 9.342164 12.661977 13.165589 9.006972 10.139067 10 C 7.252830 5.839882 6.177113 4.068098 2.084469 11 C 6.630502 4.017308 5.257447 3.817586 1.343656 12 C 4.117674 2.996698 5.825614 2.421326 1.449036 13 C 4.045117 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697945 3.804504 5.595098 2.959773 5.056837 16 C 1.734686 4.217845 7.166020 2.939107 4.277234 17 C 1.718449 6.332027 9.531964 4.987427 5.952561 18 C 2.540095 6.337893 8.790238 4.084420 5.353970 19 C 8.187594 11.551850 12.269226 7.978402 9.147610 20 C 3.984893 7.619992 9.491385 4.757912 6.052839 21 C 4.699827 8.700057 10.841006 6.074041 7.037532 22 C 6.072424 9.922753 11.639094 6.958512 7.939432 23 C 6.758344 10.191152 11.225381 6.762271 7.981716 24 C 6.291582 9.292232 9.928758 5.611210 7.128490 25 C 4.977369 7.977303 8.990319 4.477341 6.114795 26 C 5.273271 2.370106 3.620679 2.360342 3.013543 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590125 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140414 30 C 6.923299 2.343832 3.605760 4.796888 4.701954 31 C 5.609939 1.357046 4.059773 3.683188 3.673737 32 H 8.040573 6.914106 6.821178 4.791937 3.126520 33 H 6.811639 3.416778 5.066284 4.309508 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236973 35 H 2.847219 2.277794 6.220405 3.354960 4.117784 36 H 2.453749 7.245143 10.610543 6.050309 6.880832 37 H 4.423547 8.705997 11.364866 6.574045 7.288962 38 H 6.769142 10.780661 12.684776 7.977873 8.784652 39 H 7.115258 9.734627 9.771612 5.798463 7.453847 40 H 4.919225 7.364950 7.985759 3.632886 5.623114 41 H 6.569930 4.507313 2.584688 2.260651 3.777630 42 H 8.867062 4.503062 2.590631 5.991024 6.107770 43 H 7.359314 2.554553 4.506071 5.763337 5.428314 44 H 4.184235 2.295579 6.143227 3.359158 2.073842 45 H 3.537530 3.824176 6.767018 2.722672 2.043851 46 H 4.194055 4.642669 5.468904 2.622215 5.180116 47 H 3.433953 4.388664 6.570144 3.939313 5.960977 48 H 4.592916 3.472680 4.882119 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443880 6.430870 0.000000 9 N 9.147749 11.234559 7.628361 0.000000 10 C 1.317518 1.358390 5.736872 9.918273 0.000000 11 C 2.200682 1.319373 5.664842 11.310472 2.087643 12 C 2.439519 3.602997 3.364769 10.018040 3.476899 13 C 3.301695 4.418571 2.967518 10.000756 4.296873 14 C 4.615063 5.900381 2.476534 10.045633 5.733450 15 C 5.743266 6.937722 3.180572 10.374650 6.788144 16 C 4.728000 6.441576 1.300600 8.885655 5.997670 17 C 6.066211 8.066679 2.302805 7.749472 7.378420 18 C 5.261707 7.380611 1.381654 6.857168 6.564650 19 C 8.223124 10.367834 6.488265 1.157375 9.079017 20 C 5.635094 7.868864 2.467387 5.383664 6.855801 21 C 6.538566 8.783931 3.729574 4.825820 7.713951 22 C 7.252853 9.497941 4.874485 3.505066 8.320366 23 C 7.172231 9.381747 5.086604 2.591389 8.148451 24 C 6.356317 8.528118 4.254213 3.505784 7.336705 25 C 5.535275 7.732940 2.876031 4.827176 6.649470 26 C 4.024808 4.375999 4.427237 11.338632 4.659344 27 C 4.397766 4.489374 5.188988 11.516501 4.785088 28 C 5.478887 5.063077 6.534932 12.832000 5.629644 29 C 6.168872 5.515429 7.205523 13.915003 6.300052 30 C 5.909793 5.419548 6.682266 13.777841 6.204775 31 C 4.904901 4.867864 5.356779 12.554331 5.432181 32 H 2.098250 2.150949 6.358912 9.621235 1.081043 33 H 3.229598 2.145820 6.159269 12.256643 3.146701 34 H 3.247290 5.034990 1.921901 8.151839 4.388989 35 H 5.092100 6.132451 3.316680 10.937181 6.148051 36 H 6.940889 8.961225 3.345228 7.701380 8.237591 37 H 6.909067 9.105244 4.065547 5.629589 8.107765 38 H 8.080434 10.303829 5.830705 3.487061 9.115079 39 H 6.612122 8.674758 4.894371 3.488426 7.473415 40 H 5.129782 7.225025 2.532079 5.640190 6.222698 41 H 4.192849 4.561608 4.940471 10.718506 4.593378 42 H 7.114348 6.239478 8.278165 14.917360 7.123250 43 H 6.703132 6.085396 7.437890 14.684243 6.970057 44 H 3.265676 3.955732 4.074297 10.945459 4.121022 45 H 2.526183 4.182536 2.756099 9.189922 3.750479 46 H 5.640559 6.967679 3.005580 9.657205 6.670426 47 H 6.641359 7.925732 3.474143 10.553550 7.747655 48 H 6.090943 6.952287 4.187142 11.338863 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976793 2.526440 1.506924 2.481680 17 C 7.238824 4.809029 4.825401 3.916774 4.665147 18 C 6.685574 4.390989 4.275306 3.672913 4.351015 19 C 10.356999 8.948232 8.923163 8.919988 9.277817 20 C 7.390458 5.362302 5.285301 4.937235 5.489331 21 C 8.367592 6.395667 6.522426 6.143099 6.775311 22 C 9.239831 7.469642 7.586626 7.340317 7.892792 23 C 9.240823 7.658379 7.620763 7.538757 7.942783 24 C 8.365747 6.821827 6.596687 6.599958 6.885967 25 C 7.398127 5.630722 5.345484 5.240337 5.575149 26 C 3.312829 2.515549 1.525465 2.537307 2.998126 27 C 3.737137 3.583753 2.536301 3.621043 3.662777 28 C 4.395172 4.718872 3.806042 4.763716 4.652211 29 C 4.696290 5.076330 4.348339 5.118545 5.092274 30 C 4.360247 4.386169 3.844252 4.417103 4.634694 31 C 3.670221 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637351 7.638460 33 H 1.080377 2.860911 3.596854 4.875088 5.921856 34 H 4.398292 2.663167 1.930602 2.483083 3.078376 35 H 4.910991 2.738476 2.163866 1.091745 2.153379 36 H 8.161825 5.770165 5.884925 4.952566 5.661681 37 H 8.608460 6.547846 6.811034 6.305419 7.047640 38 H 10.071913 8.327701 8.545702 8.269218 8.869938 39 H 8.615394 7.278330 6.938635 7.076339 7.229044 40 H 6.857477 5.149396 4.634124 4.619148 4.804623 41 H 4.031777 3.830088 2.733258 3.865107 3.816628 42 H 5.526352 6.123268 5.431144 6.168450 6.055146 43 H 5.001489 5.062518 4.689727 5.088633 5.345508 44 H 2.721177 1.089682 2.184855 2.813644 4.225611 45 H 3.297896 1.089290 2.176761 2.737408 4.183101 46 H 6.078133 4.222279 2.783732 2.169244 1.091266 47 H 6.848156 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289556 6.767928 27 C 4.877448 7.243604 6.562392 10.531970 7.378784 28 C 6.126999 8.530919 7.911049 11.867732 8.756125 29 C 6.576006 8.989272 8.554290 12.911495 9.549888 30 C 5.870042 8.218758 7.962997 12.723878 9.093440 31 C 4.531299 6.861284 6.611913 11.480057 7.764791 32 H 6.783708 7.981261 7.079310 8.876233 7.159763 33 H 5.740073 7.647947 7.230400 11.273085 8.084907 34 H 2.442191 4.191646 3.177044 7.095483 3.782118 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291426 9.776885 6.921495 42 H 7.639190 10.054556 9.629839 13.929528 10.619716 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388137 5.161106 5.010920 9.859658 6.123429 45 H 2.569081 3.955585 3.546952 8.106586 4.479209 46 H 2.769365 4.791852 4.198421 8.597326 5.102290 47 H 2.685190 4.464855 4.392068 9.447383 5.587829 48 H 3.436919 5.698824 5.407266 10.257778 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026778 7.926120 6.719310 27 C 8.703327 9.610435 9.367395 8.153328 7.070780 28 C 10.083434 10.991887 10.726399 9.491410 8.431880 29 C 10.839679 11.847087 11.707864 10.528277 9.388224 30 C 10.316898 11.423182 11.445985 10.361333 9.133638 31 C 8.963301 10.092327 10.174550 9.141114 7.882805 32 H 7.927705 8.366075 8.089296 7.331442 6.835835 33 H 9.088186 10.046044 10.105977 9.215045 8.166674 34 H 5.106414 5.996910 5.840256 4.727594 3.540160 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929193 4.246256 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057821 8.683166 7.416197 6.434544 42 H 11.916414 12.913095 12.745511 11.545508 10.426892 43 H 11.040934 12.199301 12.305702 11.267750 10.007570 44 H 7.077495 8.229747 8.540666 7.772414 6.543821 45 H 5.410124 6.503492 6.798477 6.086550 4.904993 46 H 6.455410 7.445009 7.325282 6.172164 4.940576 47 H 6.782293 7.941025 8.096724 7.135072 5.821127 48 H 7.837366 8.942393 8.944931 7.837949 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628185 5.615822 6.433750 7.194001 7.204610 33 H 3.163586 3.684498 4.089147 4.080311 3.605673 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037161 4.988915 5.045923 4.093914 36 H 7.308989 8.319235 9.601309 10.029616 9.215259 37 H 8.331969 9.143327 10.509164 11.151467 10.504539 38 H 10.046893 10.631495 12.014685 12.839842 12.369456 39 H 8.150182 8.193474 9.479083 10.608550 10.582965 40 H 5.905598 6.140451 7.479531 8.485596 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919335 4.974353 4.039226 45 H 3.460954 4.488626 5.708052 6.128962 5.423103 46 H 3.319658 3.649156 4.728182 5.434026 5.217847 47 H 4.008034 4.724402 5.634193 5.957529 5.405627 48 H 2.672064 3.194738 3.927611 4.237055 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469340 0.000000 33 H 3.109183 4.161249 0.000000 34 H 4.434734 5.019568 4.977589 0.000000 35 H 2.827615 7.126664 4.781725 3.484905 0.000000 36 H 7.860475 8.791834 8.575377 5.232228 5.211303 37 H 9.129079 8.388838 9.262203 5.634248 6.806500 38 H 11.023198 9.118709 10.880962 7.019137 8.931715 39 H 9.438500 7.378105 9.491126 5.013362 8.081846 40 H 7.131147 6.475456 7.588338 2.757627 5.632769 41 H 3.363394 5.280710 4.246681 3.182434 4.521077 42 H 3.383813 7.972739 4.844671 6.933305 6.052137 43 H 2.132467 7.990568 4.104384 6.554245 4.562395 44 H 2.799281 5.158583 2.679474 3.644372 2.562170 45 H 4.098632 4.601351 3.784790 2.558894 3.028507 46 H 4.242481 7.413632 6.256992 2.654897 3.060090 47 H 4.429261 8.595243 6.840415 3.883509 2.514430 48 H 3.070035 7.888274 5.749652 3.755766 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816235 10.101237 7.353704 5.458251 42 H 11.090894 12.233730 13.911033 11.584796 9.504021 43 H 9.722473 11.144736 13.113691 11.542238 9.239795 44 H 6.056775 7.088066 9.033719 8.287202 6.107824 45 H 4.864062 5.513226 7.319431 6.656433 4.598487 46 H 5.799446 6.885691 8.469040 6.399380 4.061731 47 H 5.351855 6.962867 8.869225 7.554726 5.163855 48 H 6.691998 8.110932 9.929673 8.105607 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477814 5.973432 4.512981 0.000000 45 H 4.571466 7.186708 6.069031 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763353 4.411026 47 H 4.893581 6.870727 5.983909 4.909984 4.828808 48 H 3.557775 5.132188 4.545767 4.418209 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595928239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2942 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2407 71. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000663 0.000000206 2 9 0.000000316 0.000001065 0.000000628 3 9 -0.000000275 0.000000445 -0.000000058 4 8 -0.000000160 0.000000005 -0.000000087 5 7 0.000000608 -0.000000314 0.000000432 6 7 0.000000596 -0.000000342 0.000000343 7 7 0.000001148 -0.000000496 0.000000443 8 7 -0.000000205 -0.000000009 -0.000000176 9 7 -0.000000339 -0.000002129 -0.000000948 10 6 0.000000835 -0.000000747 0.000000341 11 6 0.000000798 -0.000000103 0.000000495 12 6 0.000000449 0.000000189 0.000000384 13 6 0.000000093 0.000000359 0.000000113 14 6 -0.000000147 0.000000605 0.000000142 15 6 -0.000000549 0.000000778 -0.000000101 16 6 -0.000000198 0.000000435 0.000000025 17 6 -0.000000071 0.000000227 -0.000000001 18 6 -0.000000206 -0.000000103 -0.000000064 19 6 -0.000000839 -0.000001448 -0.000001285 20 6 -0.000000235 -0.000000490 -0.000000401 21 6 -0.000000074 -0.000000699 -0.000000259 22 6 0.000000063 -0.000001146 -0.000000575 23 6 -0.000000283 -0.000001358 -0.000000601 24 6 -0.000000527 -0.000001183 -0.000000517 25 6 -0.000000356 -0.000000774 -0.000000537 26 6 0.000000039 0.000000555 0.000000193 27 6 -0.000000199 0.000000440 0.000000093 28 6 -0.000000150 0.000000591 0.000000164 29 6 0.000000009 0.000000952 0.000000340 30 6 0.000000138 0.000001110 0.000000514 31 6 0.000000281 0.000000820 0.000000494 32 1 0.000000890 -0.000001038 0.000000244 33 1 0.000000864 0.000000179 0.000000596 34 1 -0.000000142 -0.000000139 -0.000000152 35 1 0.000000003 0.000000877 0.000000325 36 1 -0.000000073 0.000000198 0.000000038 37 1 0.000000021 -0.000000472 -0.000000171 38 1 -0.000000089 -0.000001161 -0.000000561 39 1 -0.000000675 -0.000001317 -0.000000915 40 1 -0.000000530 -0.000000631 -0.000000579 41 1 -0.000000248 0.000000133 -0.000000134 42 1 -0.000000010 0.000001101 0.000000386 43 1 0.000000275 0.000001378 0.000000692 44 1 0.000000619 0.000000422 0.000000579 45 1 0.000000475 0.000000059 0.000000309 46 1 -0.000000705 0.000000541 -0.000000278 47 1 -0.000000686 0.000000993 -0.000000109 48 1 -0.000000574 0.000000976 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000596 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 0.000000091 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= -3.18D-11 DEPred=-2.06D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.02206336D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33425 0.66575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.607875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926436 6.673215 2 9 0 -1.990510 10.818679 2.821755 3 9 0 2.366497 9.377843 -0.055834 4 8 0 1.084618 8.418793 4.468695 5 7 0 1.126015 11.196776 5.089686 6 7 0 2.141836 10.917924 5.937939 7 7 0 2.704279 12.620387 4.567926 8 7 0 -0.492100 7.381578 6.489919 9 7 0 3.768873 4.254759 11.990737 10 6 0 3.060097 11.794856 5.586314 11 6 0 1.482619 12.211055 4.283780 12 6 0 -0.101956 10.427925 5.115416 13 6 0 -0.055170 9.191393 4.179112 14 6 0 -1.350968 8.338841 4.373505 15 6 0 -1.368156 7.117335 3.443823 16 6 0 -1.477976 7.879391 5.803049 17 6 0 -2.193712 7.228987 8.033987 18 6 0 -0.874369 7.013045 7.765467 19 6 0 2.985228 4.722727 11.279103 20 6 0 0.121157 6.430270 8.682390 21 6 0 -0.114468 6.371697 10.060249 22 6 0 0.818130 5.810360 10.914303 23 6 0 2.013885 5.302228 10.397589 24 6 0 2.264542 5.362470 9.024175 25 6 0 1.322718 5.922981 8.178258 26 6 0 0.069152 9.649634 2.729422 27 6 0 1.178334 9.295793 1.965430 28 6 0 1.282411 9.735489 0.657635 29 6 0 0.319158 10.525744 0.057530 30 6 0 -0.792652 10.886024 0.808264 31 6 0 -0.894026 10.445753 2.114491 32 1 0 4.017893 11.846066 6.084972 33 1 0 0.829210 12.615820 3.524546 34 1 0 0.914570 7.975125 5.322581 35 1 0 -2.207736 8.973998 4.140205 36 1 0 -2.743964 7.003276 8.934617 37 1 0 -1.027614 6.782472 10.475262 38 1 0 0.628747 5.771037 11.980544 39 1 0 3.191947 4.968423 8.625183 40 1 0 1.511642 5.964395 7.112848 41 1 0 1.953736 8.678758 2.398044 42 1 0 0.439325 10.848502 -0.969363 43 1 0 -1.581461 11.502764 0.394730 44 1 0 -0.929554 11.081284 4.840441 45 1 0 -0.240740 10.104606 6.146316 46 1 0 -0.485599 6.499242 3.616783 47 1 0 -2.258756 6.512945 3.627398 48 1 0 -1.376607 7.427124 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916678 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648254 4.234180 4.799412 0.000000 5 N 5.481304 3.872880 5.596757 2.846846 0.000000 6 N 5.975048 5.176557 6.192548 3.085781 1.352474 7 N 7.665013 5.323186 5.657504 4.504058 2.188566 8 N 2.551392 5.245410 7.416438 2.765358 4.374321 9 N 9.342163 12.661981 13.165581 9.006970 10.139073 10 C 7.252812 5.839892 6.177125 4.068094 2.084469 11 C 6.630495 4.017319 5.257431 3.817571 1.343656 12 C 4.117665 2.996699 5.825613 2.421326 1.449036 13 C 4.045113 2.869847 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697952 3.804503 5.595099 2.959774 5.056836 16 C 1.734686 4.217845 7.166020 2.939106 4.277230 17 C 1.718449 6.332026 9.531962 4.987424 5.952550 18 C 2.540095 6.337894 8.790235 4.084417 5.353965 19 C 8.187594 11.551854 12.269219 7.978400 9.147615 20 C 3.984893 7.619995 9.491381 4.757910 6.052837 21 C 4.699828 8.700056 10.840998 6.074033 7.037520 22 C 6.072425 9.922754 11.639084 6.958505 7.939423 23 C 6.758344 10.191156 11.225374 6.762269 7.981719 24 C 6.291582 9.292239 9.928756 5.611215 7.128505 25 C 4.977368 7.977310 8.990318 4.477346 6.114808 26 C 5.273269 2.370106 3.620679 2.360342 3.013545 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669357 29 C 7.835445 3.614045 2.349921 4.948086 5.140418 30 C 6.923298 2.343832 3.605760 4.796888 4.701960 31 C 5.609937 1.357046 4.059773 3.683188 3.673742 32 H 8.040551 6.914117 6.821198 4.791936 3.126520 33 H 6.811638 3.416790 5.066249 4.309488 2.133411 34 H 4.120413 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277794 6.220406 3.354960 4.117785 36 H 2.453750 7.245142 10.610542 6.050305 6.880820 37 H 4.423549 8.705993 11.364855 6.574033 7.288939 38 H 6.769143 10.780659 12.684764 7.977863 8.784637 39 H 7.115256 9.734636 9.771613 5.798472 7.453871 40 H 4.919222 7.364959 7.985763 3.632900 5.623140 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590630 5.991024 6.107774 43 H 7.359313 2.554553 4.506071 5.763337 5.428320 44 H 4.184231 2.295579 6.143222 3.359158 2.073843 45 H 3.537516 3.824174 6.767019 2.722674 2.043850 46 H 4.194062 4.642668 5.468905 2.622216 5.180113 47 H 3.433964 4.388663 6.570146 3.939314 5.960976 48 H 4.592922 3.472679 4.882121 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430865 0.000000 9 N 9.147752 11.234555 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918269 0.000000 11 C 2.200682 1.319373 5.664840 11.310472 2.087643 12 C 2.439518 3.602998 3.364774 10.018051 3.476899 13 C 3.301700 4.418567 2.967519 10.000757 4.296874 14 C 4.615063 5.900378 2.476533 10.045631 5.733449 15 C 5.743269 6.937717 3.180567 10.374640 6.788144 16 C 4.727993 6.441571 1.300600 8.885655 5.997662 17 C 6.066189 8.066666 2.302805 7.749472 7.378399 18 C 5.261695 7.380601 1.381654 6.857168 6.564636 19 C 8.223125 10.367828 6.488264 1.157375 9.079012 20 C 5.635086 7.868855 2.467387 5.383664 6.855789 21 C 6.538541 8.783910 3.729573 4.825820 7.713923 22 C 7.252834 9.497922 4.874484 3.505066 8.320341 23 C 7.172230 9.381741 5.086603 2.591389 8.148444 24 C 6.356334 8.528124 4.254213 3.505784 7.336715 25 C 5.535290 7.732946 2.876032 4.827176 6.649479 26 C 4.024819 4.375999 4.427237 11.338632 4.659352 27 C 4.397781 4.489368 5.188986 11.516497 4.785097 28 C 5.478903 5.063074 6.534931 12.831995 5.629657 29 C 6.168888 5.515433 7.205523 13.914999 6.300067 30 C 5.909806 5.419557 6.682267 13.777841 6.204790 31 C 4.904912 4.867872 5.356779 12.554332 5.432193 32 H 2.098250 2.150949 6.358905 9.621227 1.081043 33 H 3.229598 2.145821 6.159268 12.256645 3.146701 34 H 3.247293 5.034980 1.921899 8.151838 4.388984 35 H 5.092100 6.132454 3.316681 10.937181 6.148052 36 H 6.940864 8.961210 3.345228 7.701379 8.237566 37 H 6.909028 9.105213 4.065545 5.629589 8.107724 38 H 8.080406 10.303802 5.830703 3.487061 9.115045 39 H 6.612154 8.674775 4.894372 3.488425 7.473440 40 H 5.129815 7.225043 2.532080 5.640190 6.222724 41 H 4.192864 4.561595 4.940469 10.718500 4.593383 42 H 7.114365 6.239484 8.278164 14.917356 7.123266 43 H 6.703145 6.085410 7.437890 14.684244 6.970073 44 H 3.265674 3.955736 4.074306 10.945473 4.121023 45 H 2.526178 4.182536 2.756107 9.189938 3.750476 46 H 5.640562 6.967670 3.005574 9.657191 6.670423 47 H 6.641360 7.925728 3.474137 10.553537 7.747654 48 H 6.090949 6.952284 4.187138 11.338853 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390296 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976793 2.526440 1.506924 2.481680 17 C 7.238817 4.809024 4.825398 3.916775 4.665150 18 C 6.685570 4.390991 4.275305 3.672912 4.351012 19 C 10.356999 8.948241 8.923165 8.919986 9.277807 20 C 7.390455 5.362307 5.285301 4.937234 5.489326 21 C 8.367579 6.395664 6.522421 6.143097 6.775308 22 C 9.239820 7.469642 7.586622 7.340315 7.892788 23 C 9.240822 7.658388 7.620764 7.538755 7.942775 24 C 8.365756 6.821844 6.596693 6.599957 6.885955 25 C 7.398135 5.630739 5.345490 5.240336 5.575138 26 C 3.312823 2.515549 1.525464 2.537308 2.998126 27 C 3.737123 3.583752 2.536301 3.621043 3.662777 28 C 4.395160 4.718871 3.806042 4.763717 4.652212 29 C 4.696286 5.076329 4.348339 5.118546 5.092275 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222014 6.637350 7.638461 33 H 1.080377 2.860912 3.596843 4.875085 5.921847 34 H 4.398282 2.663169 1.930602 2.483082 3.078372 35 H 4.910995 2.738476 2.163866 1.091745 2.153379 36 H 8.161817 5.770159 5.884922 4.952567 5.661686 37 H 8.608440 6.547834 6.811025 6.305417 7.047641 38 H 10.071897 8.327696 8.545696 8.269216 8.869935 39 H 8.615411 7.278354 6.938645 7.076338 7.229029 40 H 6.857494 5.149421 4.634137 4.619148 4.804608 41 H 4.031758 3.830087 2.733258 3.865107 3.816629 42 H 5.526348 6.123267 5.431144 6.168451 6.055147 43 H 5.001497 5.062518 4.689727 5.088633 5.345508 44 H 2.721182 1.089682 2.184855 2.813648 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183100 46 H 6.078123 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289555 6.767927 27 C 4.877448 7.243603 6.562390 10.531966 7.378781 28 C 6.126999 8.530917 7.911047 11.867727 8.756122 29 C 6.576007 8.989271 8.554288 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723878 9.093440 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783699 7.981235 7.079293 8.876224 7.159747 33 H 5.740073 7.647947 7.230399 11.273086 8.084907 34 H 2.442190 4.191642 3.177041 7.095482 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686750 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776878 6.921491 42 H 7.639190 10.054556 9.629837 13.929524 10.619714 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388141 5.161107 5.010927 9.859671 6.123438 45 H 2.569079 3.955577 3.546954 8.106601 4.479217 46 H 2.769365 4.791855 4.198418 8.597313 5.102282 47 H 2.685191 4.464860 4.392066 9.447372 5.587823 48 H 3.436919 5.698827 5.407264 10.257767 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071564 9.026777 7.926124 6.719315 27 C 8.703320 9.610428 9.367391 8.153329 7.070781 28 C 10.083427 10.991880 10.726395 9.491410 8.431881 29 C 10.839673 11.847081 11.707862 10.528278 9.388226 30 C 10.316894 11.423178 11.445985 10.361336 9.133641 31 C 8.963298 10.092325 10.174551 9.141119 7.882810 32 H 7.927670 8.366042 8.089284 7.331451 6.835843 33 H 9.088179 10.046039 10.105978 9.215052 8.166681 34 H 5.106407 5.996904 5.840254 4.727599 3.540165 35 H 6.797107 8.065536 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683161 7.416197 6.434544 42 H 11.916409 12.913089 12.745508 11.545509 10.426894 43 H 11.040931 12.199299 12.305703 11.267754 10.007574 44 H 7.077497 8.229753 8.540679 7.772433 6.543840 45 H 5.410122 6.503495 6.798491 6.086573 4.905015 46 H 6.455405 7.445002 7.325270 6.172149 4.940561 47 H 6.782292 7.941022 8.096714 7.135056 5.821112 48 H 7.837363 8.942388 8.944922 7.837937 6.554821 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628196 5.615836 6.433769 7.194022 7.204629 33 H 3.163569 3.684469 4.089117 4.080291 3.605665 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988916 5.045923 4.093915 36 H 7.308987 8.319233 9.601308 10.029615 9.215258 37 H 8.331960 9.143317 10.509154 11.151458 10.504532 38 H 10.046887 10.631485 12.014675 12.839835 12.369451 39 H 8.150189 8.193478 9.479086 10.608554 10.582971 40 H 5.905607 6.140458 7.479537 8.485602 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649156 4.728183 5.434026 5.217847 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194739 3.927612 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469354 0.000000 33 H 3.109178 4.161249 0.000000 34 H 4.434734 5.019565 4.977576 0.000000 35 H 2.827616 7.126665 4.781730 3.484905 0.000000 36 H 7.860473 8.791803 8.575377 5.232224 5.211303 37 H 9.129072 8.388788 9.262191 5.634236 6.806499 38 H 11.023194 9.118665 10.880953 7.019129 8.931714 39 H 9.438508 7.378132 9.491138 5.013371 8.081847 40 H 7.131155 6.475483 7.588351 2.757641 5.632770 41 H 3.363394 5.280722 4.246648 3.182433 4.521077 42 H 3.383813 7.972761 4.844651 6.933305 6.052138 43 H 2.132467 7.990586 4.104385 6.554245 4.562396 44 H 2.799279 5.158583 2.679483 3.644376 2.562174 45 H 4.098631 4.601347 3.784794 2.558900 3.028504 46 H 4.242481 7.413632 6.256977 2.654893 3.060090 47 H 4.429261 8.595242 6.840409 3.883506 2.514430 48 H 3.070035 7.888279 5.749641 3.755763 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816223 10.101225 7.353707 5.458259 42 H 11.090893 12.233722 13.911025 11.584799 9.504025 43 H 9.722473 11.144731 13.113687 11.542244 9.239801 44 H 6.056774 7.088061 9.033720 8.287226 6.107849 45 H 4.864052 5.513213 7.319429 6.656463 4.598518 46 H 5.799450 6.885691 8.469035 6.399361 4.061712 47 H 5.351862 6.962873 8.869225 7.554705 5.163833 48 H 6.692002 8.110932 9.929669 8.105592 5.719776 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490841 6.387823 6.051262 4.763355 4.411026 47 H 4.893582 6.870729 5.983909 4.909987 4.828807 48 H 3.557776 5.132189 4.545767 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598353942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000117 0.000000641 0.000000260 2 9 0.000000367 0.000001061 0.000000638 3 9 -0.000000287 0.000000429 -0.000000046 4 8 -0.000000109 -0.000000041 -0.000000116 5 7 0.000000698 -0.000000096 0.000000375 6 7 0.000000685 -0.000000648 0.000000254 7 7 0.000000914 -0.000000463 0.000000503 8 7 -0.000000233 0.000000060 -0.000000113 9 7 -0.000000464 -0.000002035 -0.000001056 10 6 0.000000884 -0.000000689 0.000000286 11 6 0.000000791 -0.000000070 0.000000519 12 6 0.000000469 0.000000243 0.000000395 13 6 0.000000047 0.000000210 0.000000200 14 6 -0.000000140 0.000000670 0.000000077 15 6 -0.000000570 0.000000778 -0.000000096 16 6 0.000000030 0.000000365 0.000000099 17 6 -0.000000051 0.000000182 -0.000000015 18 6 -0.000000198 -0.000000083 -0.000000121 19 6 -0.000000455 -0.000001692 -0.000000932 20 6 -0.000000245 -0.000000501 -0.000000378 21 6 -0.000000134 -0.000000711 -0.000000338 22 6 -0.000000235 -0.000001068 -0.000000506 23 6 -0.000000309 -0.000001321 -0.000000721 24 6 -0.000000461 -0.000001114 -0.000000742 25 6 -0.000000422 -0.000000692 -0.000000548 26 6 0.000000001 0.000000590 0.000000225 27 6 -0.000000073 0.000000382 0.000000014 28 6 -0.000000178 0.000000630 0.000000100 29 6 -0.000000002 0.000000945 0.000000380 30 6 0.000000195 0.000001100 0.000000511 31 6 0.000000127 0.000000931 0.000000401 32 1 0.000000921 -0.000001073 0.000000247 33 1 0.000000880 0.000000194 0.000000691 34 1 -0.000000174 -0.000000130 -0.000000140 35 1 -0.000000002 0.000000906 0.000000322 36 1 -0.000000079 0.000000195 0.000000015 37 1 0.000000035 -0.000000548 -0.000000174 38 1 -0.000000099 -0.000001221 -0.000000508 39 1 -0.000000617 -0.000001280 -0.000000898 40 1 -0.000000495 -0.000000597 -0.000000546 41 1 -0.000000253 0.000000109 -0.000000125 42 1 -0.000000008 0.000001096 0.000000401 43 1 0.000000296 0.000001376 0.000000713 44 1 0.000000591 0.000000423 0.000000552 45 1 0.000000433 0.000000041 0.000000348 46 1 -0.000000685 0.000000534 -0.000000268 47 1 -0.000000691 0.000000997 -0.000000104 48 1 -0.000000578 0.000000984 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000029 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.82D-11 DEPred=-3.61D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.76621810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78109 0.21891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 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-0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 -0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.535014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926433 6.673214 2 9 0 -1.990509 10.818681 2.821757 3 9 0 2.366496 9.377842 -0.055836 4 8 0 1.084618 8.418791 4.468694 5 7 0 1.126017 11.196775 5.089685 6 7 0 2.141841 10.917921 5.937935 7 7 0 2.704280 12.620387 4.567923 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768872 4.254762 11.990740 10 6 0 3.060101 11.794854 5.586309 11 6 0 1.482619 12.211055 4.283779 12 6 0 -0.101954 10.427925 5.115416 13 6 0 -0.055169 9.191392 4.179112 14 6 0 -1.350968 8.338841 4.373506 15 6 0 -1.368158 7.117336 3.443823 16 6 0 -1.477976 7.879391 5.803049 17 6 0 -2.193713 7.228984 8.033987 18 6 0 -0.874370 7.013044 7.765467 19 6 0 2.985227 4.722730 11.279105 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114471 6.371692 10.060249 22 6 0 0.818126 5.810356 10.914303 23 6 0 2.013884 5.302230 10.397591 24 6 0 2.264544 5.362475 9.024178 25 6 0 1.322720 5.922986 8.178260 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178334 9.295793 1.965429 28 6 0 1.282410 9.735489 0.657635 29 6 0 0.319158 10.525745 0.057530 30 6 0 -0.792652 10.886026 0.808265 31 6 0 -0.894026 10.445754 2.114492 32 1 0 4.017897 11.846064 6.084965 33 1 0 0.829208 12.615821 3.524548 34 1 0 0.914570 7.975124 5.322581 35 1 0 -2.207736 8.974000 4.140206 36 1 0 -2.743965 7.003271 8.934616 37 1 0 -1.027619 6.782463 10.475261 38 1 0 0.628741 5.771030 11.980544 39 1 0 3.191952 4.968432 8.625186 40 1 0 1.511646 5.964403 7.112851 41 1 0 1.953735 8.678756 2.398043 42 1 0 0.439325 10.848504 -0.969362 43 1 0 -1.581461 11.502767 0.394732 44 1 0 -0.929552 11.081283 4.840442 45 1 0 -0.240737 10.104605 6.146317 46 1 0 -0.485601 6.499242 3.616782 47 1 0 -2.258759 6.512946 3.627398 48 1 0 -1.376610 7.427125 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481307 3.872878 5.596757 2.846847 0.000000 6 N 5.975052 5.176556 6.192544 3.085780 1.352474 7 N 7.665016 5.323184 5.657503 4.504060 2.188566 8 N 2.551392 5.245410 7.416439 2.765358 4.374321 9 N 9.342163 12.661981 13.165584 9.006971 10.139072 10 C 7.252816 5.839890 6.177121 4.068094 2.084469 11 C 6.630498 4.017317 5.257432 3.817573 1.343656 12 C 4.117667 2.996699 5.825613 2.421326 1.449036 13 C 4.045114 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697950 3.804503 5.595099 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277231 17 C 1.718449 6.332026 9.531963 4.987425 5.952553 18 C 2.540095 6.337895 8.790237 4.084418 5.353967 19 C 8.187594 11.551853 12.269221 7.978401 9.147615 20 C 3.984893 7.619994 9.491382 4.757911 6.052838 21 C 4.699828 8.700057 10.841001 6.074036 7.037524 22 C 6.072425 9.922755 11.639087 6.958507 7.939426 23 C 6.758344 10.191156 11.225376 6.762270 7.981719 24 C 6.291582 9.292238 9.928757 5.611214 7.128501 25 C 4.977368 7.977308 8.990319 4.477345 6.114805 26 C 5.273269 2.370106 3.620679 2.360342 3.013545 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140416 30 C 6.923299 2.343832 3.605760 4.796888 4.701958 31 C 5.609938 1.357046 4.059773 3.683189 3.673741 32 H 8.040556 6.914115 6.821193 4.791936 3.126520 33 H 6.811639 3.416787 5.066252 4.309491 2.133410 34 H 4.120413 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277793 6.220406 3.354960 4.117784 36 H 2.453750 7.245143 10.610543 6.050306 6.880824 37 H 4.423548 8.705995 11.364859 6.574037 7.288946 38 H 6.769143 10.780661 12.684768 7.977866 8.784642 39 H 7.115257 9.734634 9.771613 5.798470 7.453865 40 H 4.919223 7.364957 7.985762 3.632896 5.623133 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590630 5.991024 6.107773 43 H 7.359314 2.554553 4.506071 5.763337 5.428319 44 H 4.184233 2.295579 6.143222 3.359158 2.073843 45 H 3.537520 3.824174 6.767019 2.722674 2.043850 46 H 4.194060 4.642668 5.468905 2.622216 5.180114 47 H 3.433960 4.388663 6.570146 3.939314 5.960976 48 H 4.592920 3.472678 4.882122 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430866 0.000000 9 N 9.147752 11.234556 7.628360 0.000000 10 C 1.317518 1.358390 5.736867 9.918270 0.000000 11 C 2.200682 1.319373 5.664840 11.310473 2.087643 12 C 2.439518 3.602997 3.364773 10.018049 3.476899 13 C 3.301699 4.418568 2.967519 10.000757 4.296874 14 C 4.615063 5.900378 2.476533 10.045632 5.733449 15 C 5.743269 6.937717 3.180568 10.374642 6.788144 16 C 4.727994 6.441572 1.300600 8.885655 5.997663 17 C 6.066194 8.066670 2.302805 7.749472 7.378405 18 C 5.261698 7.380604 1.381654 6.857168 6.564640 19 C 8.223126 10.367830 6.488264 1.157375 9.079013 20 C 5.635088 7.868858 2.467387 5.383664 6.855792 21 C 6.538548 8.783916 3.729574 4.825820 7.713931 22 C 7.252840 9.497928 4.874484 3.505066 8.320348 23 C 7.172231 9.381743 5.086603 2.591389 8.148446 24 C 6.356330 8.528122 4.254213 3.505784 7.336712 25 C 5.535286 7.732944 2.876031 4.827176 6.649476 26 C 4.024817 4.375998 4.427237 11.338632 4.659350 27 C 4.397778 4.489367 5.188987 11.516499 4.785094 28 C 5.478900 5.063073 6.534932 12.831997 5.629653 29 C 6.168884 5.515431 7.205523 13.915001 6.300063 30 C 5.909804 5.419554 6.682267 13.777841 6.204786 31 C 4.904910 4.867870 5.356779 12.554332 5.432191 32 H 2.098250 2.150949 6.358906 9.621229 1.081043 33 H 3.229598 2.145821 6.159268 12.256645 3.146701 34 H 3.247292 5.034981 1.921900 8.151839 4.388985 35 H 5.092099 6.132453 3.316681 10.937181 6.148051 36 H 6.940870 8.961215 3.345228 7.701380 8.237573 37 H 6.909039 9.105222 4.065546 5.629589 8.107735 38 H 8.080414 10.303811 5.830704 3.487061 9.115054 39 H 6.612146 8.674769 4.894371 3.488425 7.473433 40 H 5.129806 7.225037 2.532080 5.640190 6.222716 41 H 4.192861 4.561595 4.940470 10.718502 4.593381 42 H 7.114361 6.239481 8.278165 14.917358 7.123262 43 H 6.703142 6.085406 7.437891 14.684244 6.970070 44 H 3.265675 3.955735 4.074305 10.945471 4.121023 45 H 2.526179 4.182536 2.756106 9.189936 3.750477 46 H 5.640562 6.967671 3.005576 9.657195 6.670424 47 H 6.641360 7.925728 3.474138 10.553540 7.747654 48 H 6.090948 6.952284 4.187139 11.338856 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976793 2.526440 1.506924 2.481680 17 C 7.238819 4.809026 4.825399 3.916775 4.665149 18 C 6.685571 4.390991 4.275305 3.672912 4.351013 19 C 10.356999 8.948240 8.923165 8.919986 9.277810 20 C 7.390456 5.362307 5.285302 4.937235 5.489327 21 C 8.367584 6.395667 6.522423 6.143098 6.775309 22 C 9.239824 7.469644 7.586624 7.340316 7.892789 23 C 9.240822 7.658387 7.620764 7.538756 7.942777 24 C 8.365753 6.821841 6.596692 6.599957 6.885959 25 C 7.398132 5.630736 5.345489 5.240336 5.575141 26 C 3.312823 2.515549 1.525465 2.537308 2.998126 27 C 3.737124 3.583752 2.536301 3.621044 3.662778 28 C 4.395161 4.718871 3.806042 4.763717 4.652212 29 C 4.696285 5.076329 4.348339 5.118546 5.092275 30 C 4.360248 4.386168 3.844252 4.417104 4.634695 31 C 3.670223 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222014 6.637350 7.638461 33 H 1.080377 2.860912 3.596844 4.875085 5.921847 34 H 4.398284 2.663169 1.930602 2.483082 3.078373 35 H 4.910994 2.738476 2.163866 1.091745 2.153379 36 H 8.161820 5.770161 5.884923 4.952567 5.661684 37 H 8.608447 6.547838 6.811028 6.305418 7.047641 38 H 10.071903 8.327699 8.545699 8.269216 8.869936 39 H 8.615406 7.278349 6.938643 7.076338 7.229033 40 H 6.857489 5.149415 4.634134 4.619148 4.804612 41 H 4.031760 3.830087 2.733258 3.865108 3.816630 42 H 5.526347 6.123267 5.431144 6.168451 6.055147 43 H 5.001494 5.062517 4.689727 5.088633 5.345508 44 H 2.721181 1.089682 2.184855 2.813647 4.225612 45 H 3.297898 1.089290 2.176761 2.737406 4.183101 46 H 6.078124 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877448 7.243603 6.562391 10.531967 7.378782 28 C 6.126999 8.530918 7.911048 11.867729 8.756123 29 C 6.576007 8.989272 8.554289 12.911493 9.549887 30 C 5.870042 8.218758 7.962997 12.723879 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783700 7.981241 7.079297 8.876226 7.159751 33 H 5.740073 7.647948 7.230400 11.273086 8.084907 34 H 2.442190 4.191643 3.177042 7.095483 3.782116 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742075 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291424 9.776881 6.921493 42 H 7.639190 10.054556 9.629838 13.929526 10.619716 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388141 5.161108 5.010927 9.859669 6.123437 45 H 2.569080 3.955580 3.546955 8.106599 4.479217 46 H 2.769365 4.791854 4.198419 8.597316 5.102285 47 H 2.685191 4.464858 4.392066 9.447374 5.587824 48 H 3.436919 5.698826 5.407265 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032412 9.071566 9.026778 7.926123 6.719314 27 C 8.703322 9.610430 9.367392 8.153329 7.070781 28 C 10.083430 10.991882 10.726397 9.491411 8.431881 29 C 10.839676 11.847083 11.707863 10.528279 9.388226 30 C 10.316896 11.423180 11.445986 10.361336 9.133641 31 C 8.963299 10.092326 10.174551 9.141118 7.882809 32 H 7.927679 8.366051 8.089288 7.331449 6.835840 33 H 9.088183 10.046042 10.105978 9.215050 8.166678 34 H 5.106409 5.996906 5.840255 4.727598 3.540164 35 H 6.797108 8.065536 8.393976 7.543049 6.170793 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264951 9.057815 8.683163 7.416198 6.434545 42 H 11.916411 12.913091 12.745509 11.545509 10.426894 43 H 11.040933 12.199300 12.305703 11.267753 10.007574 44 H 7.077499 8.229753 8.540678 7.772429 6.543836 45 H 5.410125 6.503496 6.798489 6.086568 4.905011 46 H 6.455406 7.445004 7.325274 6.172153 4.940565 47 H 6.782292 7.941022 8.096716 7.135060 5.821116 48 H 7.837364 8.942389 8.944925 7.837941 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615833 6.433765 7.194017 7.204625 33 H 3.163571 3.684472 4.089120 4.080292 3.605665 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308988 8.319234 9.601309 10.029616 9.215258 37 H 8.331963 9.143320 10.509157 11.151461 10.504535 38 H 10.046889 10.631488 12.014679 12.839837 12.369453 39 H 8.150188 8.193478 9.479085 10.608553 10.582969 40 H 5.905604 6.140457 7.479536 8.485601 8.323459 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649157 4.728183 5.434026 5.217846 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109178 4.161249 0.000000 34 H 4.434734 5.019566 4.977577 0.000000 35 H 2.827616 7.126664 4.781728 3.484904 0.000000 36 H 7.860474 8.791810 8.575379 5.232225 5.211303 37 H 9.129075 8.388801 9.262197 5.634240 6.806500 38 H 11.023196 9.118677 10.880957 7.019131 8.931715 39 H 9.438506 7.378125 9.491134 5.013369 8.081847 40 H 7.131154 6.475475 7.588346 2.757638 5.632770 41 H 3.363394 5.280719 4.246652 3.182434 4.521078 42 H 3.383813 7.972756 4.844652 6.933305 6.052139 43 H 2.132467 7.990582 4.104383 6.554245 4.562396 44 H 2.799279 5.158583 2.679481 3.644375 2.562173 45 H 4.098631 4.601348 3.784793 2.558899 3.028504 46 H 4.242481 7.413632 6.256978 2.654894 3.060090 47 H 4.429261 8.595242 6.840409 3.883507 2.514430 48 H 3.070035 7.888278 5.749642 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282629 4.951592 4.297980 0.000000 40 H 4.744292 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816227 10.101229 7.353707 5.458257 42 H 11.090894 12.233725 13.911028 11.584799 9.504024 43 H 9.722473 11.144733 13.113689 11.542243 9.239800 44 H 6.056776 7.088065 9.033722 8.287221 6.107844 45 H 4.864056 5.513218 7.319432 6.656457 4.598512 46 H 5.799449 6.885691 8.469036 6.399367 4.061718 47 H 5.351860 6.962871 8.869224 7.554711 5.163839 48 H 6.692001 8.110932 9.929670 8.105596 5.719780 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490841 6.387823 6.051262 4.763354 4.411026 47 H 4.893583 6.870729 5.983909 4.909987 4.828807 48 H 3.557777 5.132190 4.545766 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597649801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000000 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2616 2498. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 0.000000662 0.000000259 2 9 0.000000370 0.000001041 0.000000619 3 9 -0.000000314 0.000000445 -0.000000019 4 8 -0.000000086 -0.000000004 -0.000000112 5 7 0.000000651 -0.000000106 0.000000290 6 7 0.000000640 -0.000000569 0.000000345 7 7 0.000000890 -0.000000521 0.000000465 8 7 -0.000000211 -0.000000002 -0.000000065 9 7 -0.000000467 -0.000002044 -0.000001065 10 6 0.000000912 -0.000000650 0.000000289 11 6 0.000000896 -0.000000069 0.000000553 12 6 0.000000468 0.000000211 0.000000374 13 6 0.000000047 0.000000223 0.000000216 14 6 -0.000000169 0.000000647 0.000000063 15 6 -0.000000556 0.000000785 -0.000000080 16 6 -0.000000033 0.000000344 0.000000102 17 6 -0.000000066 0.000000215 0.000000017 18 6 -0.000000165 -0.000000059 -0.000000248 19 6 -0.000000466 -0.000001678 -0.000000937 20 6 -0.000000244 -0.000000509 -0.000000334 21 6 -0.000000127 -0.000000662 -0.000000343 22 6 -0.000000189 -0.000001052 -0.000000515 23 6 -0.000000313 -0.000001326 -0.000000719 24 6 -0.000000482 -0.000001149 -0.000000727 25 6 -0.000000430 -0.000000735 -0.000000556 26 6 0.000000003 0.000000569 0.000000247 27 6 -0.000000038 0.000000371 0.000000003 28 6 -0.000000150 0.000000622 0.000000066 29 6 -0.000000012 0.000000938 0.000000391 30 6 0.000000214 0.000001083 0.000000499 31 6 0.000000062 0.000000992 0.000000411 32 1 0.000000916 -0.000001064 0.000000248 33 1 0.000000889 0.000000181 0.000000687 34 1 -0.000000170 -0.000000144 -0.000000137 35 1 -0.000000020 0.000000902 0.000000316 36 1 -0.000000066 0.000000203 0.000000017 37 1 0.000000047 -0.000000517 -0.000000174 38 1 -0.000000088 -0.000001198 -0.000000498 39 1 -0.000000631 -0.000001307 -0.000000899 40 1 -0.000000512 -0.000000612 -0.000000553 41 1 -0.000000245 0.000000111 -0.000000109 42 1 -0.000000009 0.000001093 0.000000407 43 1 0.000000295 0.000001367 0.000000713 44 1 0.000000584 0.000000436 0.000000550 45 1 0.000000455 0.000000020 0.000000354 46 1 -0.000000687 0.000000533 -0.000000268 47 1 -0.000000695 0.000000994 -0.000000103 48 1 -0.000000575 0.000000988 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000593 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 0.000000040 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= -2.18D-11 DEPred=-2.54D-12 R= 8.61D+00 Trust test= 8.61D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.50787436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 -0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06144 A76 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 -0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 -0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15153 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 0.00001 0.00001 1.26884 D6 -0.83884 0.00000 0.00000 0.00001 0.00001 -0.83883 D7 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D8 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 -0.00000 -0.00000 3.11798 D10 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 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0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000027 0.000004 NO Predicted change in Energy=-1.379891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977879 7.926461 6.673224 2 9 0 -1.990519 10.818667 2.821744 3 9 0 2.366509 9.377851 -0.055826 4 8 0 1.084621 8.418808 4.468704 5 7 0 1.126001 11.196787 5.089689 6 7 0 2.141808 10.917950 5.937964 7 7 0 2.704273 12.620388 4.567929 8 7 0 -0.492099 7.381574 6.489918 9 7 0 3.768870 4.254728 11.990721 10 6 0 3.060075 11.794875 5.586338 11 6 0 1.482618 12.211051 4.283770 12 6 0 -0.101969 10.427934 5.115412 13 6 0 -0.055172 9.191398 4.179113 14 6 0 -1.350965 8.338838 4.373505 15 6 0 -1.368140 7.117328 3.443827 16 6 0 -1.477974 7.879394 5.803050 17 6 0 -2.193704 7.229010 8.033996 18 6 0 -0.874365 7.013052 7.765469 19 6 0 2.985226 4.722703 11.279090 20 6 0 0.121160 6.430270 8.682389 21 6 0 -0.114449 6.371722 10.060251 22 6 0 0.818147 5.810377 10.914301 23 6 0 2.013884 5.302212 10.397580 24 6 0 2.264526 5.362428 9.024162 25 6 0 1.322704 5.922948 8.178249 26 6 0 0.069152 9.649635 2.729421 27 6 0 1.178339 9.295799 1.965434 28 6 0 1.282417 9.735492 0.657639 29 6 0 0.319162 10.525739 0.057528 30 6 0 -0.792654 10.886014 0.808257 31 6 0 -0.894030 10.445746 2.114485 32 1 0 4.017862 11.846095 6.085011 33 1 0 0.829222 12.615802 3.524518 34 1 0 0.914569 7.975134 5.322586 35 1 0 -2.207737 8.973988 4.140198 36 1 0 -2.743952 7.003309 8.934630 37 1 0 -1.027581 6.782523 10.475269 38 1 0 0.628777 5.771074 11.980546 39 1 0 3.191917 4.968355 8.625164 40 1 0 1.511615 5.964343 7.112836 41 1 0 1.953743 8.678770 2.398053 42 1 0 0.439330 10.848495 -0.969365 43 1 0 -1.581465 11.502748 0.394719 44 1 0 -0.929567 11.081289 4.840430 45 1 0 -0.240758 10.104618 6.146313 46 1 0 -0.485580 6.499241 3.616794 47 1 0 -2.258738 6.512933 3.627401 48 1 0 -1.376588 7.427113 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916669 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648249 4.234180 4.799413 0.000000 5 N 5.481281 3.872885 5.596759 2.846841 0.000000 6 N 5.975015 5.176564 6.192569 3.085787 1.352474 7 N 7.664990 5.323198 5.657494 4.504042 2.188566 8 N 2.551392 5.245414 7.416436 2.765358 4.374327 9 N 9.342163 12.661990 13.165572 9.006969 10.139092 10 C 7.252781 5.839902 6.177139 4.068090 2.084470 11 C 6.630478 4.017329 5.257411 3.817553 1.343656 12 C 4.117645 2.996699 5.825612 2.421325 1.449037 13 C 4.045105 2.869847 4.882008 1.407084 2.499180 14 C 2.847036 2.994418 5.875213 2.438757 3.849175 15 C 3.697967 3.804504 5.595100 2.959774 5.056835 16 C 1.734685 4.217844 7.166020 2.939105 4.277226 17 C 1.718449 6.332021 9.531961 4.987418 5.952532 18 C 2.540095 6.337895 8.790232 4.084414 5.353961 19 C 8.187593 11.551862 12.269211 7.978399 9.147632 20 C 3.984893 7.619998 9.491376 4.757907 6.052841 21 C 4.699829 8.700054 10.840986 6.074021 7.037504 22 C 6.072426 9.922754 11.639071 6.958495 7.939414 23 C 6.758343 10.191163 11.225367 6.762268 7.981733 24 C 6.291580 9.292252 9.928757 5.611224 7.128539 25 C 4.977366 7.977321 8.990321 4.477357 6.114841 26 C 5.273263 2.370106 3.620679 2.360342 3.013548 27 C 6.427482 3.618571 2.346054 2.654102 3.657521 28 C 7.590124 4.070470 1.346177 4.036954 4.669359 29 C 7.835442 3.614045 2.349921 4.948086 5.140421 30 C 6.923294 2.343832 3.605760 4.796888 4.701965 31 C 5.609931 1.357046 4.059774 3.683189 3.673747 32 H 8.040517 6.914128 6.821222 4.791936 3.126520 33 H 6.811628 3.416800 5.066205 4.309463 2.133410 34 H 4.120406 4.772780 5.744829 0.977179 3.236973 35 H 2.847219 2.277793 6.220406 3.354961 4.117788 36 H 2.453750 7.245136 10.610540 6.050299 6.880797 37 H 4.423551 8.705984 11.364838 6.574014 7.288904 38 H 6.769145 10.780656 12.684747 7.977848 8.784617 39 H 7.115254 9.734654 9.771619 5.798490 7.453923 40 H 4.919219 7.364976 7.985775 3.632927 5.623193 41 H 6.569928 4.507313 2.584688 2.260652 3.777627 42 H 8.867061 4.503062 2.590630 5.991024 6.107778 43 H 7.359309 2.554553 4.506071 5.763337 5.428326 44 H 4.184215 2.295578 6.143219 3.359157 2.073844 45 H 3.537490 3.824171 6.767020 2.722675 2.043849 46 H 4.194076 4.642670 5.468907 2.622217 5.180111 47 H 3.433987 4.388664 6.570146 3.939314 5.960976 48 H 4.592936 3.472680 4.882121 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430864 0.000000 9 N 9.147771 11.234566 7.628359 0.000000 10 C 1.317518 1.358390 5.736866 9.918283 0.000000 11 C 2.200682 1.319373 5.664843 11.310487 2.087643 12 C 2.439517 3.602998 3.364785 10.018071 3.476899 13 C 3.301706 4.418562 2.967523 10.000762 4.296875 14 C 4.615064 5.900376 2.476532 10.045628 5.733449 15 C 5.743273 6.937711 3.180557 10.374620 6.788143 16 C 4.727985 6.441563 1.300600 8.885654 5.997653 17 C 6.066159 8.066645 2.302805 7.749471 7.378370 18 C 5.261682 7.380591 1.381653 6.857167 6.564622 19 C 8.223142 10.367837 6.488263 1.157375 9.079023 20 C 5.635083 7.868851 2.467387 5.383663 6.855782 21 C 6.538512 8.783885 3.729571 4.825820 7.713890 22 C 7.252814 9.497903 4.874482 3.505066 8.320316 23 C 7.172241 9.381747 5.086602 2.591389 8.148450 24 C 6.356375 8.528152 4.254213 3.505784 7.336751 25 C 5.535328 7.732972 2.876033 4.827176 6.649511 26 C 4.024832 4.375997 4.427238 11.338633 4.659361 27 C 4.397799 4.489359 5.188986 11.516494 4.785108 28 C 5.478922 5.063069 6.534930 12.831990 5.629671 29 C 6.168905 5.515435 7.205522 13.914998 6.300083 30 C 5.909821 5.419565 6.682268 13.777843 6.204805 31 C 4.904924 4.867878 5.356781 12.554336 5.432205 32 H 2.098250 2.150949 6.358903 9.621240 1.081043 33 H 3.229598 2.145820 6.159271 12.256658 3.146701 34 H 3.247302 5.034971 1.921898 8.151839 4.388984 35 H 5.092101 6.132457 3.316682 10.937183 6.148054 36 H 6.940827 8.961184 3.345228 7.701379 8.237530 37 H 6.908974 9.105168 4.065542 5.629590 8.107666 38 H 8.080370 10.303770 5.830701 3.487061 9.115003 39 H 6.612220 8.674824 4.894373 3.488425 7.473502 40 H 5.129882 7.225090 2.532082 5.640190 6.222784 41 H 4.192882 4.561580 4.940467 10.718494 4.593391 42 H 7.114383 6.239487 8.278164 14.917353 7.123284 43 H 6.703158 6.085422 7.437892 14.684248 6.970089 44 H 3.265671 3.955741 4.074319 10.945497 4.121023 45 H 2.526171 4.182536 2.756121 9.189964 3.750472 46 H 5.640566 6.967659 3.005560 9.657165 6.670421 47 H 6.641361 7.925723 3.474126 10.553514 7.747652 48 H 6.090956 6.952279 4.187129 11.338832 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390288 1.551730 0.000000 14 C 4.799091 2.544551 1.563243 0.000000 15 C 5.897316 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976792 2.526439 1.506924 2.481681 17 C 7.238803 4.809012 4.825392 3.916775 4.665156 18 C 6.685565 4.390992 4.275303 3.672911 4.351008 19 C 10.357011 8.948260 8.923169 8.919983 9.277789 20 C 7.390456 5.362316 5.285302 4.937233 5.489316 21 C 8.367563 6.395658 6.522414 6.143094 6.775303 22 C 9.239810 7.469643 7.586617 7.340312 7.892779 23 C 9.240831 7.658404 7.620768 7.538752 7.942758 24 C 8.365784 6.821875 6.596705 6.599955 6.885933 25 C 7.398161 5.630769 5.345503 5.240335 5.575118 26 C 3.312814 2.515548 1.525465 2.537308 2.998127 27 C 3.737106 3.583752 2.536301 3.621044 3.662778 28 C 4.395145 4.718871 3.806042 4.763717 4.652213 29 C 4.696278 5.076328 4.348339 5.118546 5.092276 30 C 4.360249 4.386168 3.844251 4.417104 4.634696 31 C 3.670225 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463666 5.222018 6.637350 7.638463 33 H 1.080376 2.860914 3.596830 4.875081 5.921834 34 H 4.398274 2.663175 1.930603 2.483079 3.078364 35 H 4.910999 2.738477 2.163867 1.091745 2.153379 36 H 8.161800 5.770144 5.884915 4.952567 5.661694 37 H 8.608407 6.547812 6.811009 6.305412 7.047642 38 H 10.071877 8.327688 8.545687 8.269212 8.869929 39 H 8.615454 7.278397 6.938664 7.076337 7.229002 40 H 6.857537 5.149466 4.634160 4.619148 4.804580 41 H 4.031736 3.830087 2.733258 3.865108 3.816629 42 H 5.526340 6.123266 5.431144 6.168451 6.055149 43 H 5.001502 5.062517 4.689727 5.088634 5.345510 44 H 2.721189 1.089682 2.184856 2.813651 4.225616 45 H 3.297901 1.089290 2.176761 2.737405 4.183099 46 H 6.078111 4.222279 2.783732 2.169244 1.091266 47 H 6.848147 4.710951 3.512017 2.171325 1.091859 48 H 5.883794 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717630 3.027202 2.500960 3.716560 1.399087 22 C 5.973097 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452214 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869695 6.254475 5.762253 10.289557 6.767927 27 C 4.877448 7.243600 6.562387 10.531963 7.378778 28 C 6.126999 8.530915 7.911045 11.867722 8.756119 29 C 6.576006 8.989269 8.554287 12.911490 9.549885 30 C 5.870041 8.218755 7.962996 12.723880 9.093441 31 C 4.531298 6.861279 6.611912 11.480062 7.764793 32 H 6.783688 7.981201 7.079274 8.876233 7.159736 33 H 5.740071 7.647940 7.230399 11.273098 8.084911 34 H 2.442186 4.191635 3.177037 7.095482 3.782113 35 H 2.120323 4.266944 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820333 2.742081 2.723901 4.581660 2.158265 38 H 6.858926 5.066283 4.644225 2.672822 3.401478 39 H 6.184364 5.870686 4.631902 2.673273 3.401473 40 H 3.784257 4.022102 2.686749 4.590302 2.148010 41 H 4.899968 7.146116 6.291419 9.776872 6.921487 42 H 7.639190 10.054554 9.629836 13.929521 10.619713 43 H 6.510718 8.774863 8.659406 13.612245 9.864808 44 H 3.388143 5.161100 5.010933 9.859694 6.123451 45 H 2.569076 3.955561 3.546956 8.106626 4.479230 46 H 2.769365 4.791860 4.198411 8.597288 5.102268 47 H 2.685192 4.464872 4.392062 9.447350 5.587813 48 H 3.436920 5.698833 5.407260 10.257748 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032402 9.071557 9.026778 7.926132 6.719324 27 C 8.703309 9.610418 9.367388 8.153334 7.070788 28 C 10.083417 10.991869 10.726391 9.491414 8.431886 29 C 10.839665 11.847073 11.707860 10.528284 9.388232 30 C 10.316889 11.423174 11.445987 10.361344 9.133649 31 C 8.963292 10.092321 10.174554 9.141129 7.882819 32 H 7.927628 8.366009 8.089288 7.331489 6.835876 33 H 9.088171 10.046035 10.105988 9.215075 8.166702 34 H 5.106396 5.996895 5.840254 4.727609 3.540177 35 H 6.797108 8.065537 8.393977 7.543051 6.170796 36 H 2.929200 4.246261 5.260319 5.271182 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264936 9.057800 8.683155 7.416201 6.434550 42 H 11.916400 12.913081 12.745505 11.545513 10.426898 43 H 11.040927 12.199297 12.305706 11.267763 10.007583 44 H 7.077498 8.229759 8.540700 7.772466 6.543871 45 H 5.410118 6.503499 6.798513 6.086611 4.905053 46 H 6.455396 7.444988 7.325248 6.172120 4.940534 47 H 6.782291 7.941015 8.096695 7.135027 5.821085 48 H 7.837357 8.942378 8.944906 7.837916 6.554802 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628209 5.615854 6.433791 7.194044 7.204648 33 H 3.163547 3.684432 4.089079 4.080262 3.605651 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308982 8.319230 9.601305 10.029613 9.215254 37 H 8.331945 9.143300 10.509138 11.151444 10.504521 38 H 10.046876 10.631471 12.014661 12.839823 12.369443 39 H 8.150205 8.193490 9.479095 10.608564 10.582984 40 H 5.905625 6.140474 7.479550 8.485614 8.323474 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974345 4.039220 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319660 3.649158 4.728185 5.434029 5.217850 47 H 4.008034 4.724402 5.634195 5.957531 5.405628 48 H 2.672063 3.194738 3.927612 4.237057 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469369 0.000000 33 H 3.109169 4.161250 0.000000 34 H 4.434734 5.019568 4.977563 0.000000 35 H 2.827615 7.126667 4.781735 3.484903 0.000000 36 H 7.860469 8.791760 8.575370 5.232217 5.211304 37 H 9.129060 8.388720 9.262170 5.634218 6.806498 38 H 11.023187 9.118613 10.880941 7.019116 8.931715 39 H 9.438523 7.378203 9.491173 5.013388 8.081850 40 H 7.131172 6.475547 7.588385 2.757669 5.632772 41 H 3.363395 5.280738 4.246609 3.182432 4.521077 42 H 3.383813 7.972786 4.844623 6.933304 6.052138 43 H 2.132467 7.990606 4.104381 6.554245 4.562396 44 H 2.799277 5.158582 2.679495 3.644381 2.562178 45 H 4.098630 4.601342 3.784800 2.558908 3.028503 46 H 4.242483 7.413632 6.256959 2.654883 3.060090 47 H 4.429262 8.595241 6.840401 3.883499 2.514430 48 H 3.070036 7.888284 5.749626 3.755755 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316947 0.000000 38 H 4.708642 2.456096 0.000000 39 H 6.282623 4.951592 4.297980 0.000000 40 H 4.744285 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816205 10.101208 7.353718 5.458275 42 H 11.090891 12.233708 13.911013 11.584808 9.504037 43 H 9.722470 11.144721 13.113681 11.542257 9.239814 44 H 6.056764 7.088047 9.033719 8.287268 6.107891 45 H 4.864033 5.513190 7.319424 6.656513 4.598571 46 H 5.799458 6.885688 8.469024 6.399326 4.061676 47 H 5.351877 6.962882 8.869224 7.554668 5.163794 48 H 6.692010 8.110931 9.929662 8.105565 5.719750 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477810 5.973423 4.512975 0.000000 45 H 4.571469 7.186706 6.069028 1.770219 0.000000 46 H 3.490842 6.387827 6.051265 4.763357 4.411026 47 H 4.893582 6.870730 5.983911 4.909991 4.828805 48 H 3.557774 5.132191 4.545769 4.418212 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600383273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2361 1359. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000070 0.000000636 0.000000216 2 9 0.000000293 0.000001103 0.000000649 3 9 -0.000000211 0.000000412 -0.000000108 4 8 -0.000000145 -0.000000046 -0.000000136 5 7 0.000000643 -0.000000437 0.000000661 6 7 0.000000710 -0.000000597 0.000000035 7 7 0.000001280 -0.000000416 0.000000570 8 7 -0.000000323 0.000000203 -0.000000278 9 7 -0.000000435 -0.000002045 -0.000001026 10 6 0.000000730 -0.000000606 0.000000275 11 6 0.000000609 -0.000000094 0.000000546 12 6 0.000000536 0.000000336 0.000000366 13 6 -0.000000023 0.000000207 0.000000122 14 6 -0.000000079 0.000000827 0.000000108 15 6 -0.000000676 0.000000730 -0.000000117 16 6 0.000000057 0.000000287 -0.000000018 17 6 0.000000005 0.000000145 -0.000000009 18 6 -0.000000247 -0.000000174 0.000000201 19 6 -0.000000478 -0.000001691 -0.000000955 20 6 -0.000000251 -0.000000468 -0.000000519 21 6 -0.000000101 -0.000000737 -0.000000256 22 6 -0.000000300 -0.000001054 -0.000000470 23 6 -0.000000311 -0.000001318 -0.000000712 24 6 -0.000000449 -0.000001107 -0.000000777 25 6 -0.000000443 -0.000000666 -0.000000546 26 6 0.000000122 0.000000591 0.000000122 27 6 -0.000000295 0.000000438 0.000000184 28 6 -0.000000221 0.000000611 0.000000177 29 6 0.000000057 0.000000936 0.000000308 30 6 0.000000073 0.000001135 0.000000586 31 6 0.000000403 0.000000749 0.000000424 32 1 0.000000894 -0.000001089 0.000000224 33 1 0.000000831 0.000000266 0.000000619 34 1 -0.000000134 -0.000000111 -0.000000143 35 1 0.000000051 0.000000872 0.000000365 36 1 -0.000000098 0.000000194 0.000000038 37 1 0.000000019 -0.000000556 -0.000000162 38 1 -0.000000106 -0.000001229 -0.000000530 39 1 -0.000000597 -0.000001271 -0.000000905 40 1 -0.000000465 -0.000000601 -0.000000544 41 1 -0.000000270 0.000000127 -0.000000143 42 1 -0.000000003 0.000001108 0.000000369 43 1 0.000000274 0.000001401 0.000000696 44 1 0.000000638 0.000000400 0.000000576 45 1 0.000000413 0.000000080 0.000000292 46 1 -0.000000667 0.000000543 -0.000000259 47 1 -0.000000657 0.000001011 -0.000000109 48 1 -0.000000579 0.000000963 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000598 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 0.000000062 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 3.55D-11 DEPred=-1.38D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.64380900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86312 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 0.000226 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.698822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926421 6.673209 2 9 0 -1.990503 10.818687 2.821763 3 9 0 2.366492 9.377837 -0.055840 4 8 0 1.084617 8.418779 4.468689 5 7 0 1.126027 11.196768 5.089681 6 7 0 2.141863 10.917902 5.937912 7 7 0 2.704277 12.620395 4.567923 8 7 0 -0.492100 7.381580 6.489922 9 7 0 3.768873 4.254778 11.990750 10 6 0 3.060115 11.794845 5.586288 11 6 0 1.482613 12.211064 4.283790 12 6 0 -0.101945 10.427918 5.115418 13 6 0 -0.055167 9.191387 4.179111 14 6 0 -1.350969 8.338843 4.373506 15 6 0 -1.368169 7.117340 3.443820 16 6 0 -1.477976 7.879388 5.803049 17 6 0 -2.193717 7.228972 8.033983 18 6 0 -0.874372 7.013040 7.765467 19 6 0 2.985227 4.722742 11.279113 20 6 0 0.121155 6.430270 8.682392 21 6 0 -0.114483 6.371675 10.060248 22 6 0 0.818115 5.810343 10.914304 23 6 0 2.013884 5.302238 10.397597 24 6 0 2.264554 5.362501 9.024187 25 6 0 1.322729 5.923007 8.178267 26 6 0 0.069154 9.649631 2.729421 27 6 0 1.178333 9.295788 1.965426 28 6 0 1.282408 9.735487 0.657632 29 6 0 0.319158 10.525747 0.057531 30 6 0 -0.792649 10.886031 0.808269 31 6 0 -0.894022 10.445757 2.114495 32 1 0 4.017918 11.846048 6.084931 33 1 0 0.829190 12.615842 3.524575 34 1 0 0.914571 7.975117 5.322578 35 1 0 -2.207734 8.974007 4.140211 36 1 0 -2.743971 7.003256 8.934610 37 1 0 -1.027640 6.782429 10.475258 38 1 0 0.628721 5.771004 11.980544 39 1 0 3.191970 4.968474 8.625198 40 1 0 1.511664 5.964436 7.112859 41 1 0 1.953732 8.678748 2.398037 42 1 0 0.439324 10.848508 -0.969361 43 1 0 -1.581457 11.502775 0.394739 44 1 0 -0.929542 11.081278 4.840448 45 1 0 -0.240725 10.104597 6.146318 46 1 0 -0.485615 6.499241 3.616774 47 1 0 -2.258772 6.512954 3.627398 48 1 0 -1.376624 7.427132 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916684 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648258 4.234180 4.799412 0.000000 5 N 5.481320 3.872874 5.596754 2.846852 0.000000 6 N 5.975074 5.176551 6.192522 3.085774 1.352474 7 N 7.665028 5.323174 5.657514 4.504078 2.188566 8 N 2.551392 5.245408 7.416441 2.765358 4.374319 9 N 9.342164 12.661976 13.165590 9.006972 10.139063 10 C 7.252835 5.839882 6.177107 4.068100 2.084469 11 C 6.630505 4.017309 5.257452 3.817593 1.343656 12 C 4.117678 2.996699 5.825612 2.421327 1.449036 13 C 4.045119 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994417 5.875214 2.438756 3.849175 15 C 3.697942 3.804500 5.595102 2.959774 5.056837 16 C 1.734686 4.217846 7.166022 2.939106 4.277234 17 C 1.718449 6.332028 9.531965 4.987428 5.952563 18 C 2.540095 6.337894 8.790240 4.084420 5.353970 19 C 8.187594 11.551849 12.269227 7.978402 9.147607 20 C 3.984893 7.619992 9.491386 4.757912 6.052837 21 C 4.699827 8.700059 10.841010 6.074044 7.037536 22 C 6.072424 9.922755 11.639096 6.958515 7.939434 23 C 6.758344 10.191152 11.225382 6.762271 7.981713 24 C 6.291583 9.292230 9.928757 5.611208 7.128481 25 C 4.977369 7.977301 8.990318 4.477337 6.114786 26 C 5.273273 2.370106 3.620679 2.360342 3.013542 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590128 4.070470 1.346178 4.036953 4.669353 29 C 7.835447 3.614045 2.349921 4.948086 5.140412 30 C 6.923301 2.343832 3.605760 4.796888 4.701954 31 C 5.609941 1.357046 4.059773 3.683189 3.673737 32 H 8.040578 6.914106 6.821169 4.791938 3.126520 33 H 6.811639 3.416779 5.066296 4.309516 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236972 35 H 2.847220 2.277793 6.220408 3.354960 4.117781 36 H 2.453749 7.245145 10.610545 6.050310 6.880836 37 H 4.423547 8.706002 11.364872 6.574051 7.288971 38 H 6.769141 10.780664 12.684780 7.977877 8.784658 39 H 7.115258 9.734622 9.771609 5.798458 7.453834 40 H 4.919226 7.364946 7.985756 3.632879 5.623100 41 H 6.569932 4.507313 2.584688 2.260651 3.777627 42 H 8.867064 4.503062 2.590631 5.991024 6.107768 43 H 7.359316 2.554553 4.506071 5.763337 5.428314 44 H 4.184241 2.295579 6.143223 3.359158 2.073841 45 H 3.537534 3.824175 6.767018 2.722675 2.043851 46 H 4.194053 4.642665 5.468905 2.622215 5.180115 47 H 3.433947 4.388662 6.570150 3.939313 5.960977 48 H 4.592912 3.472675 4.882126 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430870 0.000000 9 N 9.147745 11.234557 7.628361 0.000000 10 C 1.317518 1.358390 5.736871 9.918270 0.000000 11 C 2.200682 1.319373 5.664842 11.310469 2.087643 12 C 2.439519 3.602997 3.364767 10.018038 3.476899 13 C 3.301693 4.418574 2.967518 10.000755 4.296873 14 C 4.615061 5.900382 2.476535 10.045634 5.733450 15 C 5.743265 6.937726 3.180575 10.374655 6.788146 16 C 4.728001 6.441578 1.300600 8.885656 5.997671 17 C 6.066215 8.066682 2.302805 7.749472 7.378424 18 C 5.261709 7.380613 1.381654 6.857168 6.564652 19 C 8.223120 10.367832 6.488265 1.157375 9.079015 20 C 5.635093 7.868864 2.467387 5.383664 6.855801 21 C 6.538573 8.783937 3.729575 4.825820 7.713958 22 C 7.252858 9.497946 4.874486 3.505066 8.320371 23 C 7.172228 9.381746 5.086604 2.591389 8.148450 24 C 6.356306 8.528111 4.254212 3.505784 7.336696 25 C 5.535264 7.732934 2.876030 4.827176 6.649461 26 C 4.024804 4.376002 4.427237 11.338632 4.659343 27 C 4.397760 4.489377 5.188989 11.516501 4.785084 28 C 5.478879 5.063080 6.534934 12.832000 5.629640 29 C 6.168867 5.515430 7.205524 13.915003 6.300048 30 C 5.909790 5.419549 6.682267 13.777840 6.204773 31 C 4.904899 4.867865 5.356779 12.554330 5.432180 32 H 2.098250 2.150949 6.358912 9.621232 1.081043 33 H 3.229598 2.145821 6.159269 12.256641 3.146701 34 H 3.247286 5.034994 1.921901 8.151839 4.388989 35 H 5.092097 6.132450 3.316680 10.937181 6.148049 36 H 6.940896 8.961228 3.345228 7.701381 8.237596 37 H 6.909081 9.105254 4.065549 5.629589 8.107779 38 H 8.080443 10.303836 5.830705 3.487061 9.115088 39 H 6.612105 8.674746 4.894370 3.488426 7.473399 40 H 5.129764 7.225013 2.532078 5.640190 6.222683 41 H 4.192841 4.561612 4.940472 10.718506 4.593374 42 H 7.114343 6.239480 8.278166 14.917360 7.123246 43 H 6.703130 6.085396 7.437890 14.684242 6.970056 44 H 3.265678 3.955729 4.074296 10.945457 4.121022 45 H 2.526188 4.182536 2.756098 9.189921 3.750482 46 H 5.640557 6.967683 3.005585 9.657212 6.670427 47 H 6.641358 7.925735 3.474145 10.553554 7.747656 48 H 6.090943 6.952292 4.187146 11.338870 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390306 1.551731 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462294 2.976794 2.526441 1.506924 2.481680 17 C 7.238825 4.809032 4.825402 3.916775 4.665146 18 C 6.685575 4.390990 4.275306 3.672914 4.351017 19 C 10.356997 8.948229 8.923162 8.919989 9.277822 20 C 7.390457 5.362301 5.285301 4.937236 5.489335 21 C 8.367595 6.395671 6.522428 6.143100 6.775313 22 C 9.239833 7.469645 7.586627 7.340319 7.892796 23 C 9.240821 7.658377 7.620762 7.538758 7.942789 24 C 8.365741 6.821821 6.596684 6.599958 6.885974 25 C 7.398120 5.630716 5.345480 5.240337 5.575155 26 C 3.312833 2.515548 1.525465 2.537308 2.998127 27 C 3.737142 3.583752 2.536301 3.621044 3.662780 28 C 4.395177 4.718871 3.806043 4.763718 4.652214 29 C 4.696294 5.076329 4.348339 5.118546 5.092275 30 C 4.360250 4.386169 3.844252 4.417104 4.634693 31 C 3.670224 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222011 6.637350 7.638461 33 H 1.080377 2.860909 3.596859 4.875089 5.921861 34 H 4.398296 2.663166 1.930602 2.483084 3.078379 35 H 4.910990 2.738473 2.163866 1.091745 2.153379 36 H 8.161826 5.770168 5.884926 4.952567 5.661680 37 H 8.608468 6.547853 6.811039 6.305421 7.047641 38 H 10.071918 8.327705 8.545706 8.269220 8.869941 39 H 8.615384 7.278321 6.938630 7.076339 7.229051 40 H 6.857466 5.149386 4.634118 4.619148 4.804631 41 H 4.031783 3.830086 2.733258 3.865109 3.816633 42 H 5.526355 6.123267 5.431144 6.168451 6.055147 43 H 5.001491 5.062518 4.689728 5.088633 5.345506 44 H 2.721172 1.089682 2.184854 2.813643 4.225609 45 H 3.297895 1.089290 2.176762 2.737406 4.183101 46 H 6.078137 4.222278 2.783731 2.169243 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869698 6.254482 5.762257 10.289556 6.767929 27 C 4.877450 7.243606 6.562394 10.531970 7.378784 28 C 6.127000 8.530920 7.911051 11.867732 8.756126 29 C 6.576008 8.989274 8.554291 12.911495 9.549889 30 C 5.870043 8.218760 7.962998 12.723878 9.093441 31 C 4.531300 6.861286 6.611914 11.480057 7.764792 32 H 6.783709 7.981266 7.079313 8.876230 7.159764 33 H 5.740074 7.647946 7.230399 11.273083 8.084905 34 H 2.442192 4.191647 3.177045 7.095483 3.782118 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686752 4.590302 2.148011 41 H 4.899970 7.146122 6.291427 9.776885 6.921496 42 H 7.639191 10.054558 9.629840 13.929528 10.619717 43 H 6.510719 8.774868 8.659406 13.612240 9.864806 44 H 3.388138 5.161111 5.010922 9.859656 6.123429 45 H 2.569082 3.955588 3.546953 8.106585 4.479209 46 H 2.769365 4.791853 4.198425 8.597333 5.102295 47 H 2.685189 4.464852 4.392068 9.447388 5.587831 48 H 3.436919 5.698824 5.407269 10.257784 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405925 1.384479 0.000000 26 C 8.032418 9.071570 9.026778 7.926118 6.719308 27 C 8.703330 9.610438 9.367395 8.153326 7.070778 28 C 10.083438 10.991890 10.726400 9.491409 8.431878 29 C 10.839682 11.847089 11.707865 10.528276 9.388223 30 C 10.316901 11.423184 11.445985 10.361331 9.133636 31 C 8.963304 10.092329 10.174550 9.141112 7.882803 32 H 7.927713 8.366081 8.089294 7.331432 6.835825 33 H 9.088188 10.046046 10.105975 9.215040 8.166668 34 H 5.106417 5.996912 5.840256 4.727592 3.540156 35 H 6.797108 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271189 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264960 9.057824 8.683167 7.416196 6.434542 42 H 11.916417 12.913097 12.745512 11.545507 10.426891 43 H 11.040936 12.199303 12.305702 11.267748 10.007568 44 H 7.077500 8.229751 8.540666 7.772409 6.543816 45 H 5.410129 6.503496 6.798477 6.086545 4.904988 46 H 6.455414 7.445015 7.325289 6.172173 4.940584 47 H 6.782293 7.941026 8.096728 7.135079 5.821134 48 H 7.837369 8.942397 8.944937 7.837956 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628182 5.615817 6.433744 7.193996 7.204607 33 H 3.163594 3.684509 4.089158 4.080321 3.605681 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762430 4.037163 4.988918 5.045925 4.093915 36 H 7.308991 8.319237 9.601311 10.029618 9.215260 37 H 8.331974 9.143332 10.509169 11.151472 10.504544 38 H 10.046897 10.631499 12.014689 12.839846 12.369459 39 H 8.150178 8.193470 9.479079 10.608546 10.582961 40 H 5.905593 6.140447 7.479528 8.485593 8.323450 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919332 4.974350 4.039224 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319657 3.649157 4.728182 5.434024 5.217844 47 H 4.008035 4.724405 5.634197 5.957531 5.405627 48 H 2.672066 3.194743 3.927616 4.237057 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469338 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019568 4.977594 0.000000 35 H 2.827616 7.126662 4.781723 3.484905 0.000000 36 H 7.860476 8.791840 8.575376 5.232229 5.211302 37 H 9.129084 8.388853 9.262209 5.634252 6.806501 38 H 11.023202 9.118720 10.880965 7.019141 8.931715 39 H 9.438496 7.378087 9.491118 5.013357 8.081845 40 H 7.131143 6.475438 7.588330 2.757619 5.632768 41 H 3.363394 5.280705 4.246692 3.182435 4.521079 42 H 3.383813 7.972733 4.844681 6.933306 6.052140 43 H 2.132467 7.990565 4.104389 6.554245 4.562396 44 H 2.799280 5.158583 2.679467 3.644372 2.562167 45 H 4.098632 4.601354 3.784786 2.558896 3.028503 46 H 4.242478 7.413633 6.256997 2.654900 3.060089 47 H 4.429261 8.595243 6.840418 3.883511 2.514431 48 H 3.070033 7.888275 5.749659 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816240 10.101240 7.353700 5.458247 42 H 11.090896 12.233735 13.911037 11.584793 9.504017 43 H 9.722475 11.144741 13.113694 11.542234 9.239791 44 H 6.056780 7.088075 9.033724 8.287193 6.107816 45 H 4.864065 5.513234 7.319437 6.656426 4.598478 46 H 5.799447 6.885694 8.469045 6.399390 4.061742 47 H 5.351851 6.962865 8.869225 7.554734 5.163865 48 H 6.691997 8.110933 9.929676 8.105615 5.719798 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973429 4.512979 0.000000 45 H 4.571466 7.186707 6.069030 1.770218 0.000000 46 H 3.490843 6.387821 6.051259 4.763351 4.411027 47 H 4.893586 6.870731 5.983908 4.909983 4.828807 48 H 3.557782 5.132191 4.545764 4.418207 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594534073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000010 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000000669 0.000000169 2 9 0.000000374 0.000001050 0.000000596 3 9 -0.000000329 0.000000443 -0.000000038 4 8 -0.000000142 -0.000000033 -0.000000037 5 7 0.000000658 0.000000133 0.000000240 6 7 0.000000618 -0.000000411 0.000000407 7 7 0.000000880 -0.000000433 0.000000473 8 7 -0.000000123 -0.000000060 -0.000000044 9 7 -0.000000541 -0.000002006 -0.000001119 10 6 0.000000968 -0.000000946 0.000000334 11 6 0.000000906 -0.000000133 0.000000491 12 6 0.000000336 -0.000000060 0.000000374 13 6 0.000000114 0.000000588 0.000000094 14 6 -0.000000226 0.000000358 0.000000204 15 6 -0.000000403 0.000000865 -0.000000058 16 6 -0.000000270 0.000000556 0.000000101 17 6 -0.000000172 0.000000233 -0.000000014 18 6 -0.000000117 -0.000000044 -0.000000347 19 6 -0.000000350 -0.000001723 -0.000000872 20 6 -0.000000200 -0.000000547 -0.000000221 21 6 -0.000000113 -0.000000682 -0.000000404 22 6 -0.000000016 -0.000001149 -0.000000578 23 6 -0.000000516 -0.000001227 -0.000000728 24 6 -0.000000503 -0.000001113 -0.000000690 25 6 -0.000000373 -0.000000789 -0.000000520 26 6 -0.000000040 0.000000477 0.000000320 27 6 -0.000000066 0.000000388 -0.000000021 28 6 -0.000000129 0.000000576 0.000000192 29 6 -0.000000016 0.000000968 0.000000340 30 6 0.000000227 0.000001106 0.000000462 31 6 0.000000095 0.000000935 0.000000563 32 1 0.000000936 -0.000001019 0.000000226 33 1 0.000000891 0.000000179 0.000000689 34 1 -0.000000144 -0.000000132 -0.000000174 35 1 -0.000000069 0.000000884 0.000000294 36 1 -0.000000032 0.000000171 0.000000024 37 1 0.000000006 -0.000000489 -0.000000184 38 1 -0.000000081 -0.000001204 -0.000000515 39 1 -0.000000636 -0.000001309 -0.000000881 40 1 -0.000000537 -0.000000580 -0.000000581 41 1 -0.000000229 0.000000110 -0.000000140 42 1 -0.000000024 0.000001094 0.000000417 43 1 0.000000293 0.000001371 0.000000693 44 1 0.000000601 0.000000460 0.000000575 45 1 0.000000550 0.000000005 0.000000333 46 1 -0.000000758 0.000000528 -0.000000308 47 1 -0.000000736 0.000000960 -0.000000106 48 1 -0.000000571 0.000000983 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000597 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 0.000000044 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -4.64D-11 DEPred=-3.70D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.38681809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425835D-03 Quartic linear search produced a step of -0.16781. Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 -0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 0.00000 -0.00000 1.92790 A27 1.94757 0.00000 -0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 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3.13795 D100 0.00423 -0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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=-7.423739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926424 6.673211 2 9 0 -1.990505 10.818684 2.821760 3 9 0 2.366497 9.377840 -0.055836 4 8 0 1.084617 8.418783 4.468692 5 7 0 1.126022 11.196771 5.089682 6 7 0 2.141854 10.917911 5.937919 7 7 0 2.704277 12.620393 4.567920 8 7 0 -0.492101 7.381579 6.489922 9 7 0 3.768874 4.254772 11.990745 10 6 0 3.060109 11.794849 5.586293 11 6 0 1.482614 12.211062 4.283784 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055168 9.191389 4.179112 14 6 0 -1.350970 8.338843 4.373507 15 6 0 -1.368167 7.117339 3.443820 16 6 0 -1.477977 7.879389 5.803049 17 6 0 -2.193716 7.228975 8.033984 18 6 0 -0.874372 7.013041 7.765467 19 6 0 2.985228 4.722737 11.279110 20 6 0 0.121156 6.430269 8.682392 21 6 0 -0.114477 6.371682 10.060248 22 6 0 0.818121 5.810349 10.914304 23 6 0 2.013884 5.302235 10.397594 24 6 0 2.264550 5.362490 9.024182 25 6 0 1.322725 5.922998 8.178264 26 6 0 0.069154 9.649632 2.729422 27 6 0 1.178334 9.295790 1.965429 28 6 0 1.282411 9.735488 0.657636 29 6 0 0.319160 10.525746 0.057532 30 6 0 -0.792648 10.886028 0.808268 31 6 0 -0.894023 10.445755 2.114494 32 1 0 4.017910 11.846055 6.084941 33 1 0 0.829194 12.615835 3.524564 34 1 0 0.914570 7.975119 5.322581 35 1 0 -2.207736 8.974005 4.140210 36 1 0 -2.743969 7.003260 8.934612 37 1 0 -1.027631 6.782444 10.475259 38 1 0 0.628731 5.771016 11.980544 39 1 0 3.191962 4.968456 8.625193 40 1 0 1.511655 5.964421 7.112855 41 1 0 1.953735 8.678751 2.398042 42 1 0 0.439327 10.848506 -0.969360 43 1 0 -1.581456 11.502771 0.394736 44 1 0 -0.929547 11.081280 4.840446 45 1 0 -0.240729 10.104601 6.146319 46 1 0 -0.485612 6.499242 3.616775 47 1 0 -2.258769 6.512952 3.627398 48 1 0 -1.376621 7.427132 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916683 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648256 4.234180 4.799412 0.000000 5 N 5.481317 3.872875 5.596752 2.846851 0.000000 6 N 5.975068 5.176552 6.192526 3.085777 1.352474 7 N 7.665026 5.323176 5.657505 4.504072 2.188566 8 N 2.551392 5.245409 7.416439 2.765357 4.374321 9 N 9.342164 12.661977 13.165583 9.006970 10.139068 10 C 7.252830 5.839884 6.177107 4.068098 2.084469 11 C 6.630504 4.017310 5.257442 3.817587 1.343656 12 C 4.117675 2.996699 5.825612 2.421327 1.449036 13 C 4.045117 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994417 5.875214 2.438756 3.849175 15 C 3.697944 3.804499 5.595102 2.959775 5.056837 16 C 1.734686 4.217846 7.166021 2.939105 4.277234 17 C 1.718449 6.332028 9.531964 4.987426 5.952561 18 C 2.540095 6.337894 8.790237 4.084418 5.353970 19 C 8.187594 11.551850 12.269221 7.978400 9.147610 20 C 3.984893 7.619993 9.491382 4.757910 6.052839 21 C 4.699828 8.700058 10.841004 6.074039 7.037532 22 C 6.072425 9.922754 11.639090 6.958510 7.939431 23 C 6.758344 10.191153 11.225376 6.762269 7.981716 24 C 6.291582 9.292233 9.928754 5.611209 7.128491 25 C 4.977369 7.977303 8.990316 4.477339 6.114795 26 C 5.273272 2.370106 3.620679 2.360342 3.013542 27 C 6.427486 3.618570 2.346055 2.654101 3.657516 28 C 7.590127 4.070470 1.346178 4.036953 4.669351 29 C 7.835447 3.614045 2.349921 4.948085 5.140411 30 C 6.923301 2.343832 3.605760 4.796888 4.701953 31 C 5.609940 1.357046 4.059773 3.683188 3.673737 32 H 8.040572 6.914108 6.821172 4.791938 3.126520 33 H 6.811640 3.416780 5.066278 4.309508 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236973 35 H 2.847219 2.277793 6.220409 3.354960 4.117782 36 H 2.453749 7.245145 10.610544 6.050307 6.880833 37 H 4.423548 8.705999 11.364864 6.574043 7.288961 38 H 6.769142 10.780662 12.684772 7.977871 8.784651 39 H 7.115257 9.734627 9.771608 5.798462 7.453849 40 H 4.919224 7.364950 7.985757 3.632885 5.623116 41 H 6.569931 4.507313 2.584688 2.260651 3.777626 42 H 8.867065 4.503062 2.590631 5.991023 6.107767 43 H 7.359316 2.554553 4.506071 5.763336 5.428314 44 H 4.184239 2.295579 6.143222 3.359158 2.073842 45 H 3.537531 3.824175 6.767017 2.722674 2.043851 46 H 4.194056 4.642664 5.468904 2.622216 5.180116 47 H 3.433951 4.388661 6.570150 3.939314 5.960977 48 H 4.592914 3.472673 4.882127 3.366126 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443880 6.430869 0.000000 9 N 9.147749 11.234558 7.628360 0.000000 10 C 1.317518 1.358390 5.736871 9.918272 0.000000 11 C 2.200682 1.319373 5.664842 11.310472 2.087643 12 C 2.439519 3.602997 3.364770 10.018042 3.476899 13 C 3.301695 4.418572 2.967518 10.000755 4.296873 14 C 4.615062 5.900380 2.476534 10.045633 5.733450 15 C 5.743268 6.937722 3.180574 10.374652 6.788145 16 C 4.728000 6.441576 1.300600 8.885655 5.997669 17 C 6.066210 8.066679 2.302805 7.749472 7.378419 18 C 5.261707 7.380611 1.381654 6.857168 6.564650 19 C 8.223124 10.367833 6.488265 1.157375 9.079016 20 C 5.635093 7.868864 2.467387 5.383664 6.855800 21 C 6.538564 8.783930 3.729574 4.825820 7.713949 22 C 7.252852 9.497940 4.874485 3.505066 8.320364 23 C 7.172230 9.381747 5.086604 2.591389 8.148450 24 C 6.356318 8.528118 4.254212 3.505784 7.336706 25 C 5.535276 7.732940 2.876031 4.827176 6.649470 26 C 4.024807 4.375999 4.427236 11.338630 4.659343 27 C 4.397764 4.489370 5.188987 11.516497 4.785084 28 C 5.478883 5.063073 6.534932 12.831996 5.629640 29 C 6.168870 5.515426 7.205523 13.914999 6.300049 30 C 5.909793 5.419547 6.682266 13.777839 6.204774 31 C 4.904901 4.867864 5.356778 12.554330 5.432182 32 H 2.098250 2.150949 6.358911 9.621233 1.081043 33 H 3.229598 2.145821 6.159269 12.256643 3.146701 34 H 3.247290 5.034990 1.921899 8.151837 4.388988 35 H 5.092098 6.132450 3.316680 10.937180 6.148049 36 H 6.940888 8.961226 3.345228 7.701380 8.237590 37 H 6.909065 9.105242 4.065547 5.629589 8.107763 38 H 8.080432 10.303827 5.830704 3.487061 9.115076 39 H 6.612124 8.674759 4.894371 3.488426 7.473416 40 H 5.129784 7.225026 2.532079 5.640190 6.222700 41 H 4.192846 4.561603 4.940470 10.718501 4.593373 42 H 7.114346 6.239475 8.278165 14.917356 7.123247 43 H 6.703132 6.085396 7.437890 14.684241 6.970058 44 H 3.265676 3.955732 4.074299 10.945462 4.121022 45 H 2.526184 4.182536 2.756102 9.189926 3.750480 46 H 5.640561 6.967679 3.005584 9.657208 6.670427 47 H 6.641359 7.925732 3.474143 10.553550 7.747656 48 H 6.090945 6.952288 4.187144 11.338866 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799096 2.544549 1.563242 0.000000 15 C 5.897330 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976794 2.526440 1.506924 2.481681 17 C 7.238824 4.809030 4.825401 3.916775 4.665147 18 C 6.685575 4.390991 4.275305 3.672913 4.351016 19 C 10.356999 8.948233 8.923162 8.919988 9.277819 20 C 7.390458 5.362303 5.285300 4.937236 5.489333 21 C 8.367591 6.395669 6.522425 6.143099 6.775313 22 C 9.239830 7.469644 7.586625 7.340317 7.892794 23 C 9.240823 7.658380 7.620762 7.538757 7.942785 24 C 8.365748 6.821829 6.596686 6.599958 6.885969 25 C 7.398127 5.630724 5.345483 5.240337 5.575151 26 C 3.312828 2.515548 1.525465 2.537308 2.998126 27 C 3.737134 3.583751 2.536301 3.621045 3.662780 28 C 4.395168 4.718870 3.806042 4.763718 4.652213 29 C 4.696288 5.076328 4.348339 5.118546 5.092274 30 C 4.360246 4.386168 3.844252 4.417104 4.634693 31 C 3.670222 3.103746 2.557295 3.122662 3.615283 32 H 3.131313 4.463667 5.222012 6.637350 7.638462 33 H 1.080377 2.860911 3.596854 4.875087 5.921855 34 H 4.398293 2.663167 1.930602 2.483084 3.078379 35 H 4.910990 2.738474 2.163866 1.091745 2.153379 36 H 8.161826 5.770166 5.884925 4.952566 5.661682 37 H 8.608460 6.547846 6.811033 6.305419 7.047642 38 H 10.071912 8.327702 8.545701 8.269218 8.869940 39 H 8.615396 7.278333 6.938635 7.076339 7.229045 40 H 6.857478 5.149398 4.634124 4.619148 4.804624 41 H 4.031773 3.830086 2.733258 3.865109 3.816633 42 H 5.526348 6.123266 5.431144 6.168452 6.055147 43 H 5.001489 5.062517 4.689728 5.088633 5.345505 44 H 2.721176 1.089682 2.184854 2.813644 4.225609 45 H 3.297896 1.089290 2.176762 2.737408 4.183103 46 H 6.078133 4.222279 2.783731 2.169243 1.091266 47 H 6.848156 4.710950 3.512017 2.171325 1.091859 48 H 5.883808 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289554 6.767927 27 C 4.877449 7.243604 6.562391 10.531966 7.378782 28 C 6.127000 8.530919 7.911049 11.867728 8.756123 29 C 6.576007 8.989273 8.554290 12.911492 9.549887 30 C 5.870042 8.218759 7.962997 12.723877 9.093440 31 C 4.531299 6.861285 6.611913 11.480056 7.764791 32 H 6.783707 7.981259 7.079309 8.876231 7.159762 33 H 5.740074 7.647948 7.230400 11.273085 8.084907 34 H 2.442190 4.191644 3.177043 7.095481 3.782116 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291425 9.776880 6.921493 42 H 7.639191 10.054557 9.629839 13.929524 10.619715 43 H 6.510719 8.774868 8.659406 13.612239 9.864806 44 H 3.388139 5.161110 5.010924 9.859661 6.123432 45 H 2.569083 3.955586 3.546955 8.106590 4.479212 46 H 2.769366 4.791854 4.198425 8.597329 5.102293 47 H 2.685190 4.464854 4.392068 9.447384 5.587830 48 H 3.436919 5.698824 5.407268 10.257780 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071567 9.026776 7.926118 6.719309 27 C 8.703325 9.610432 9.367392 8.153325 7.070777 28 C 10.083432 10.991884 10.726396 9.491407 8.431877 29 C 10.839678 11.847085 11.707862 10.528275 9.388222 30 C 10.316898 11.423181 11.445984 10.361332 9.133637 31 C 8.963301 10.092327 10.174549 9.141113 7.882804 32 H 7.927702 8.366072 8.089295 7.331442 6.835835 33 H 9.088186 10.046044 10.105977 9.215045 8.166674 34 H 5.106412 5.996908 5.840254 4.727593 3.540158 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929194 4.246257 5.260321 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057818 8.683162 7.416194 6.434541 42 H 11.916413 12.913093 12.745508 11.545506 10.426890 43 H 11.040934 12.199301 12.305701 11.267749 10.007570 44 H 7.077498 8.229751 8.540670 7.772417 6.543824 45 H 5.410127 6.503495 6.798481 6.086555 4.904998 46 H 6.455413 7.445013 7.325286 6.172168 4.940579 47 H 6.782294 7.941026 8.096725 7.135073 5.821128 48 H 7.837368 8.942395 8.944934 7.837952 6.554834 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628184 5.615819 6.433746 7.193999 7.204610 33 H 3.163585 3.684494 4.089142 4.080308 3.605672 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762430 4.037164 4.988918 5.045926 4.093916 36 H 7.308989 8.319235 9.601310 10.029617 9.215260 37 H 8.331968 9.143326 10.509163 11.151466 10.504540 38 H 10.046892 10.631492 12.014682 12.839840 12.369455 39 H 8.150181 8.193471 9.479079 10.608547 10.582963 40 H 5.905597 6.140449 7.479529 8.485595 8.323452 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319656 3.649156 4.728181 5.434023 5.217842 47 H 4.008035 4.724405 5.634197 5.957531 5.405627 48 H 2.672065 3.194744 3.927616 4.237056 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469341 0.000000 33 H 3.109183 4.161250 0.000000 34 H 4.434734 5.019568 4.977589 0.000000 35 H 2.827616 7.126662 4.781724 3.484905 0.000000 36 H 7.860476 8.791832 8.575378 5.232226 5.211302 37 H 9.129079 8.388835 9.262203 5.634245 6.806499 38 H 11.023198 9.118705 10.880961 7.019135 8.931714 39 H 9.438499 7.378106 9.491127 5.013361 8.081845 40 H 7.131146 6.475457 7.588339 2.757626 5.632769 41 H 3.363394 5.280706 4.246677 3.182434 4.521080 42 H 3.383813 7.972736 4.844667 6.933305 6.052140 43 H 2.132467 7.990568 4.104384 6.554245 4.562397 44 H 2.799279 5.158583 2.679473 3.644373 2.562168 45 H 4.098632 4.601352 3.784789 2.558897 3.028503 46 H 4.242477 7.413634 6.256990 2.654901 3.060090 47 H 4.429260 8.595243 6.840414 3.883511 2.514431 48 H 3.070031 7.888277 5.749651 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816233 10.101233 7.353700 5.458249 42 H 11.090895 12.233729 13.911031 11.584793 9.504019 43 H 9.722475 11.144737 13.113691 11.542236 9.239794 44 H 6.056779 7.088070 9.033722 8.287205 6.107827 45 H 4.864063 5.513227 7.319434 6.656439 4.598493 46 H 5.799449 6.885695 8.469044 6.399383 4.061735 47 H 5.351854 6.962868 8.869226 7.554726 5.163855 48 H 6.691998 8.110933 9.929675 8.105610 5.719792 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512979 0.000000 45 H 4.571466 7.186706 6.069030 1.770218 0.000000 46 H 3.490842 6.387820 6.051257 4.763352 4.411029 47 H 4.893586 6.870730 5.983908 4.909983 4.828808 48 H 3.557783 5.132190 4.545762 4.418206 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596697912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000660 0.000000210 2 9 0.000000350 0.000001052 0.000000615 3 9 -0.000000312 0.000000439 -0.000000047 4 8 -0.000000094 0.000000019 -0.000000068 5 7 0.000000616 -0.000000008 0.000000434 6 7 0.000000719 -0.000000617 0.000000201 7 7 0.000000875 -0.000000384 0.000000548 8 7 -0.000000180 0.000000006 -0.000000089 9 7 -0.000000548 -0.000001984 -0.000001125 10 6 0.000000850 -0.000000758 0.000000332 11 6 0.000000939 -0.000000179 0.000000470 12 6 0.000000442 0.000000120 0.000000347 13 6 0.000000067 0.000000362 0.000000142 14 6 -0.000000154 0.000000613 0.000000173 15 6 -0.000000531 0.000000826 -0.000000067 16 6 -0.000000190 0.000000456 0.000000050 17 6 -0.000000133 0.000000167 0.000000013 18 6 -0.000000145 -0.000000076 -0.000000180 19 6 -0.000000252 -0.000001811 -0.000000769 20 6 -0.000000244 -0.000000520 -0.000000302 21 6 -0.000000130 -0.000000649 -0.000000359 22 6 -0.000000275 -0.000001070 -0.000000503 23 6 -0.000000414 -0.000001267 -0.000000757 24 6 -0.000000459 -0.000001078 -0.000000839 25 6 -0.000000421 -0.000000762 -0.000000571 26 6 0.000000000 0.000000548 0.000000206 27 6 -0.000000120 0.000000375 0.000000036 28 6 -0.000000138 0.000000584 0.000000136 29 6 0.000000001 0.000000954 0.000000334 30 6 0.000000181 0.000001110 0.000000523 31 6 0.000000166 0.000000931 0.000000462 32 1 0.000000931 -0.000001066 0.000000215 33 1 0.000000870 0.000000235 0.000000696 34 1 -0.000000179 -0.000000144 -0.000000164 35 1 -0.000000034 0.000000860 0.000000295 36 1 -0.000000053 0.000000172 0.000000025 37 1 0.000000022 -0.000000555 -0.000000179 38 1 -0.000000101 -0.000001248 -0.000000487 39 1 -0.000000585 -0.000001274 -0.000000884 40 1 -0.000000489 -0.000000562 -0.000000549 41 1 -0.000000263 0.000000117 -0.000000130 42 1 -0.000000011 0.000001097 0.000000399 43 1 0.000000289 0.000001386 0.000000705 44 1 0.000000596 0.000000457 0.000000590 45 1 0.000000490 -0.000000018 0.000000331 46 1 -0.000000690 0.000000523 -0.000000271 47 1 -0.000000692 0.000000989 -0.000000112 48 1 -0.000000568 0.000000972 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000593 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 0.000000045 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= 5.41D-11 DEPred=-7.42D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.17950360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 -0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00000 -0.00000 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11446 D5 1.26882 0.00000 0.00000 -0.00001 -0.00001 1.26881 D6 -0.83884 -0.00000 0.00000 -0.00001 -0.00001 -0.83885 D7 -2.93754 0.00000 0.00000 -0.00001 -0.00001 -2.93755 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11799 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 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0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.244636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977896 7.926405 6.673203 2 9 0 -1.990495 10.818698 2.821773 3 9 0 2.366481 9.377829 -0.055849 4 8 0 1.084617 8.418768 4.468683 5 7 0 1.126037 11.196761 5.089678 6 7 0 2.141886 10.917885 5.937891 7 7 0 2.704279 12.620397 4.567918 8 7 0 -0.492100 7.381582 6.489924 9 7 0 3.768873 4.254799 11.990764 10 6 0 3.060132 11.794833 5.586267 11 6 0 1.482612 12.211069 4.283796 12 6 0 -0.101934 10.427912 5.115421 13 6 0 -0.055164 9.191383 4.179110 14 6 0 -1.350970 8.338845 4.373507 15 6 0 -1.368178 7.117344 3.443817 16 6 0 -1.477977 7.879386 5.803048 17 6 0 -2.193722 7.228956 8.033976 18 6 0 -0.874375 7.013035 7.765466 19 6 0 2.985227 4.722758 11.279124 20 6 0 0.121152 6.430269 8.682394 21 6 0 -0.114498 6.371655 10.060247 22 6 0 0.818100 5.810328 10.914306 23 6 0 2.013883 5.302248 10.397604 24 6 0 2.264565 5.362530 9.024197 25 6 0 1.322740 5.923031 8.178275 26 6 0 0.069155 9.649631 2.729422 27 6 0 1.178329 9.295783 1.965422 28 6 0 1.282402 9.735483 0.657629 29 6 0 0.319154 10.525751 0.057533 30 6 0 -0.792648 10.886039 0.808275 31 6 0 -0.894019 10.445763 2.114501 32 1 0 4.017942 11.846030 6.084897 33 1 0 0.829177 12.615857 3.524596 34 1 0 0.914573 7.975110 5.322574 35 1 0 -2.207733 8.974013 4.140215 36 1 0 -2.743979 7.003234 8.934600 37 1 0 -1.027666 6.782389 10.475252 38 1 0 0.628697 5.770974 11.980543 39 1 0 3.191992 4.968523 8.625214 40 1 0 1.511684 5.964475 7.112869 41 1 0 1.953726 8.678737 2.398029 42 1 0 0.439318 10.848513 -0.969359 43 1 0 -1.581453 11.502790 0.394749 44 1 0 -0.929533 11.081273 4.840458 45 1 0 -0.240709 10.104588 6.146322 46 1 0 -0.485626 6.499241 3.616767 47 1 0 -2.258783 6.512962 3.627396 48 1 0 -1.376634 7.427139 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916689 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648262 4.234181 4.799413 0.000000 5 N 5.481336 3.872867 5.596755 2.846857 0.000000 6 N 5.975098 5.176543 6.192507 3.085770 1.352474 7 N 7.665044 5.323161 5.657524 4.504091 2.188566 8 N 2.551392 5.245405 7.416443 2.765358 4.374317 9 N 9.342164 12.661969 13.165600 9.006974 10.139053 10 C 7.252857 5.839871 6.177098 4.068103 2.084469 11 C 6.630516 4.017297 5.257470 3.817608 1.343656 12 C 4.117690 2.996698 5.825614 2.421328 1.449036 13 C 4.045124 2.869847 4.882009 1.407085 2.499182 14 C 2.847033 2.994418 5.875212 2.438756 3.849176 15 C 3.697932 3.804502 5.595099 2.959773 5.056838 16 C 1.734686 4.217846 7.166021 2.939107 4.277238 17 C 1.718449 6.332030 9.531966 4.987432 5.952577 18 C 2.540095 6.337893 8.790242 4.084423 5.353975 19 C 8.187594 11.551843 12.269236 7.978404 9.147598 20 C 3.984893 7.619989 9.491391 4.757915 6.052838 21 C 4.699826 8.700061 10.841021 6.074054 7.037551 22 C 6.072423 9.922755 11.639108 6.958524 7.939444 23 C 6.758344 10.191147 11.225390 6.762274 7.981706 24 C 6.291584 9.292221 9.928759 5.611202 7.128460 25 C 4.977371 7.977292 8.990318 4.477330 6.114765 26 C 5.273275 2.370106 3.620679 2.360342 3.013540 27 C 6.427488 3.618570 2.346055 2.654101 3.657518 28 C 7.590127 4.070470 1.346178 4.036953 4.669352 29 C 7.835447 3.614045 2.349921 4.948086 5.140409 30 C 6.923303 2.343832 3.605760 4.796888 4.701948 31 C 5.609944 1.357046 4.059773 3.683189 3.673732 32 H 8.040604 6.914095 6.821152 4.791938 3.126520 33 H 6.811644 3.416766 5.066332 4.309536 2.133411 34 H 4.120422 4.772779 5.744832 0.977179 3.236973 35 H 2.847220 2.277794 6.220406 3.354960 4.117780 36 H 2.453749 7.245148 10.610546 6.050315 6.880852 37 H 4.423545 8.706007 11.364886 6.574067 7.289000 38 H 6.769140 10.780665 12.684795 7.977890 8.784676 39 H 7.115260 9.734610 9.771607 5.798446 7.453800 40 H 4.919229 7.364934 7.985749 3.632859 5.623064 41 H 6.569933 4.507313 2.584688 2.260651 3.777631 42 H 8.867064 4.503062 2.590631 5.991024 6.107765 43 H 7.359318 2.554553 4.506071 5.763337 5.428307 44 H 4.184249 2.295577 6.143228 3.359159 2.073841 45 H 3.537552 3.824176 6.767019 2.722673 2.043852 46 H 4.194044 4.642667 5.468902 2.622214 5.180118 47 H 3.433932 4.388664 6.570146 3.939313 5.960977 48 H 4.592904 3.472677 4.882122 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430873 0.000000 9 N 9.147736 11.234556 7.628362 0.000000 10 C 1.317518 1.358390 5.736875 9.918266 0.000000 11 C 2.200682 1.319373 5.664842 11.310463 2.087643 12 C 2.439520 3.602997 3.364760 10.018024 3.476899 13 C 3.301688 4.418578 2.967516 10.000753 4.296872 14 C 4.615061 5.900384 2.476536 10.045637 5.733451 15 C 5.743262 6.937730 3.180582 10.374669 6.788146 16 C 4.728008 6.441583 1.300600 8.885656 5.997678 17 C 6.066240 8.066698 2.302805 7.749472 7.378448 18 C 5.261721 7.380622 1.381654 6.857168 6.564666 19 C 8.223113 10.367832 6.488266 1.157375 9.079013 20 C 5.635100 7.868872 2.467388 5.383665 6.855811 21 C 6.538600 8.783960 3.729577 4.825820 7.713989 22 C 7.252878 9.497966 4.874487 3.505066 8.320397 23 C 7.172224 9.381748 5.086605 2.591389 8.148452 24 C 6.356280 8.528095 4.254212 3.505784 7.336676 25 C 5.535240 7.732919 2.876030 4.827177 6.649443 26 C 4.024793 4.376002 4.427237 11.338632 4.659334 27 C 4.397746 4.489384 5.188990 11.516506 4.785076 28 C 5.478865 5.063084 6.534935 12.832006 5.629629 29 C 6.168852 5.515427 7.205525 13.915006 6.300034 30 C 5.909777 5.419540 6.682266 13.777840 6.204758 31 C 4.904888 4.867857 5.356778 12.554328 5.432168 32 H 2.098250 2.150949 6.358917 9.621231 1.081043 33 H 3.229598 2.145821 6.159268 12.256635 3.146701 34 H 3.247282 5.035003 1.921902 8.151840 4.388991 35 H 5.092097 6.132447 3.316679 10.937180 6.148047 36 H 6.940925 8.961248 3.345228 7.701381 8.237625 37 H 6.909126 9.105292 4.065551 5.629589 8.107827 38 H 8.080475 10.303866 5.830707 3.487061 9.115126 39 H 6.612059 8.674716 4.894369 3.488426 7.473359 40 H 5.129717 7.224982 2.532076 5.640190 6.222643 41 H 4.192829 4.561626 4.940474 10.718514 4.593370 42 H 7.114328 6.239476 8.278167 14.917365 7.123231 43 H 6.703118 6.085383 7.437889 14.684240 6.970040 44 H 3.265680 3.955726 4.074285 10.945439 4.121022 45 H 2.526193 4.182536 2.756088 9.189901 3.750485 46 H 5.640554 6.967692 3.005594 9.657230 6.670429 47 H 6.641357 7.925738 3.474152 10.553571 7.747657 48 H 6.090936 6.952294 4.187151 11.338884 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390312 1.551731 0.000000 14 C 4.799099 2.544549 1.563241 0.000000 15 C 5.897338 3.918863 2.562479 1.535149 0.000000 16 C 5.462297 2.976794 2.526441 1.506925 2.481680 17 C 7.238835 4.809039 4.825406 3.916774 4.665141 18 C 6.685579 4.390989 4.275307 3.672914 4.351019 19 C 10.356992 8.948216 8.923160 8.919991 9.277835 20 C 7.390459 5.362295 5.285300 4.937237 5.489341 21 C 8.367610 6.395676 6.522435 6.143103 6.775316 22 C 9.239844 7.469645 7.586632 7.340321 7.892801 23 C 9.240818 7.658366 7.620761 7.538760 7.942800 24 C 8.365724 6.821799 6.596676 6.599959 6.885989 25 C 7.398105 5.630694 5.345471 5.240338 5.575169 26 C 3.312839 2.515549 1.525465 2.537308 2.998126 27 C 3.737157 3.583753 2.536301 3.621043 3.662778 28 C 4.395190 4.718872 3.806043 4.763716 4.652211 29 C 4.696300 5.076330 4.348339 5.118545 5.092273 30 C 4.360247 4.386169 3.844252 4.417103 4.634693 31 C 3.670220 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222008 6.637351 7.638460 33 H 1.080377 2.860909 3.596870 4.875092 5.921870 34 H 4.398304 2.663162 1.930601 2.483086 3.078383 35 H 4.910986 2.738473 2.163865 1.091745 2.153379 36 H 8.161838 5.770178 5.884931 4.952566 5.661674 37 H 8.608495 6.547870 6.811051 6.305424 7.047640 38 H 10.071937 8.327712 8.545713 8.269222 8.869944 39 H 8.615356 7.278290 6.938617 7.076339 7.229070 40 H 6.857437 5.149353 4.634101 4.619148 4.804650 41 H 4.031803 3.830088 2.733258 3.865107 3.816630 42 H 5.526360 6.123268 5.431144 6.168450 6.055145 43 H 5.001483 5.062517 4.689728 5.088632 5.345506 44 H 2.721167 1.089682 2.184854 2.813640 4.225606 45 H 3.297893 1.089290 2.176762 2.737408 4.183102 46 H 6.078147 4.222278 2.783731 2.169243 1.091266 47 H 6.848162 4.710950 3.512017 2.171325 1.091859 48 H 5.883817 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699798 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027195 2.500960 3.716560 1.399087 22 C 5.973100 4.402258 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160894 3.753901 2.487134 3.717497 1.398299 26 C 3.869698 6.254485 5.762259 10.289556 6.767930 27 C 4.877450 7.243608 6.562396 10.531975 7.378788 28 C 6.127000 8.530922 7.911053 11.867738 8.756129 29 C 6.576007 8.989275 8.554292 12.911499 9.549890 30 C 5.870042 8.218761 7.962999 12.723878 9.093441 31 C 4.531300 6.861287 6.611914 11.480055 7.764791 32 H 6.783718 7.981294 7.079330 8.876232 7.159778 33 H 5.740075 7.647950 7.230400 11.273077 8.084904 34 H 2.442194 4.191652 3.177049 7.095484 3.782121 35 H 2.120322 4.266942 4.331942 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742068 2.723901 4.581659 2.158266 38 H 6.858930 5.066276 4.644224 2.672822 3.401479 39 H 6.184363 5.870693 4.631904 2.673274 3.401474 40 H 3.784256 4.022113 2.686753 4.590302 2.148011 41 H 4.899970 7.146125 6.291431 9.776892 6.921501 42 H 7.639191 10.054558 9.629841 13.929532 10.619720 43 H 6.510718 8.774868 8.659406 13.612238 9.864805 44 H 3.388134 5.161113 5.010916 9.859639 6.123418 45 H 2.569084 3.955599 3.546951 8.106567 4.479199 46 H 2.769366 4.791849 4.198429 8.597350 5.102304 47 H 2.685189 4.464844 4.392070 9.447403 5.587838 48 H 3.436919 5.698819 5.407271 10.257796 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032425 9.071576 9.026778 7.926112 6.719302 27 C 8.703339 9.610447 9.367400 8.153324 7.070775 28 C 10.083446 10.991899 10.726405 9.491408 8.431876 29 C 10.839689 11.847096 11.707868 10.528274 9.388220 30 C 10.316905 11.423188 11.445985 10.361327 9.133631 31 C 8.963308 10.092333 10.174548 9.141106 7.882796 32 H 7.927752 8.366115 8.089300 7.331411 6.835807 33 H 9.088196 10.046052 10.105971 9.215026 8.166655 34 H 5.106427 5.996920 5.840257 4.727586 3.540149 35 H 6.797108 8.065536 8.393975 7.543046 6.170790 36 H 2.929188 4.246253 5.260321 5.271191 4.275169 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264972 9.057836 8.683174 7.416196 6.434540 42 H 11.916424 12.913105 12.745515 11.545506 10.426889 43 H 11.040939 12.199305 12.305700 11.267742 10.007563 44 H 7.077498 8.229746 8.540650 7.772384 6.543792 45 H 5.410132 6.503493 6.798460 6.086516 4.904959 46 H 6.455419 7.445023 7.325304 6.172193 4.940603 47 H 6.782293 7.941031 8.096742 7.135099 5.821153 48 H 7.837372 8.942403 8.944948 7.837971 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628171 5.615804 6.433726 7.193976 7.204589 33 H 3.163611 3.684539 4.089189 4.080343 3.605688 34 H 3.200499 3.617211 4.999593 5.880558 5.636223 35 H 2.762429 4.037162 4.988916 5.045923 4.093914 36 H 7.308993 8.319239 9.601312 10.029618 9.215261 37 H 8.331985 9.143346 10.509182 11.151482 10.504553 38 H 10.046905 10.631511 12.014702 12.839856 12.369466 39 H 8.150168 8.193464 9.479075 10.608541 10.582953 40 H 5.905581 6.140436 7.479519 8.485585 8.323440 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739243 3.987090 4.919336 4.974354 4.039227 45 H 3.460955 4.488626 5.708052 6.128962 5.423103 46 H 3.319657 3.649155 4.728180 5.434023 5.217844 47 H 4.008035 4.724403 5.634195 5.957529 5.405626 48 H 2.672065 3.194741 3.927613 4.237055 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469324 0.000000 33 H 3.109193 4.161250 0.000000 34 H 4.434734 5.019568 4.977605 0.000000 35 H 2.827616 7.126661 4.781719 3.484906 0.000000 36 H 7.860478 8.791875 8.575380 5.232235 5.211301 37 H 9.129092 8.388911 9.262226 5.634267 6.806502 38 H 11.023207 9.118768 10.880977 7.019152 8.931715 39 H 9.438486 7.378042 9.491096 5.013345 8.081843 40 H 7.131132 6.475396 7.588308 2.757599 5.632767 41 H 3.363394 5.280695 4.246726 3.182436 4.521078 42 H 3.383813 7.972712 4.844702 6.933306 6.052138 43 H 2.132467 7.990546 4.104388 6.554245 4.562395 44 H 2.799281 5.158584 2.679459 3.644367 2.562163 45 H 4.098633 4.601359 3.784782 2.558889 3.028505 46 H 4.242479 7.413632 6.257012 2.654905 3.060089 47 H 4.429261 8.595243 6.840424 3.883515 2.514431 48 H 3.070034 7.888269 5.749669 3.755774 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316919 0.000000 38 H 4.708627 2.456094 0.000000 39 H 6.282636 4.951591 4.297981 0.000000 40 H 4.744301 4.292191 4.950894 2.470331 0.000000 41 H 8.222075 8.816256 10.101256 7.353695 5.458236 42 H 11.090896 12.233746 13.911047 11.584788 9.504011 43 H 9.722475 11.144747 13.113698 11.542225 9.239782 44 H 6.056784 7.088084 9.033724 8.287162 6.107784 45 H 4.864079 5.513252 7.319441 6.656388 4.598438 46 H 5.799441 6.885695 8.469051 6.399414 4.061767 47 H 5.351841 6.962857 8.869225 7.554762 5.163893 48 H 6.691991 8.110932 9.929680 8.105633 5.719815 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973433 4.512981 0.000000 45 H 4.571466 7.186708 6.069032 1.770218 0.000000 46 H 3.490840 6.387820 6.051259 4.763349 4.411027 47 H 4.893583 6.870728 5.983908 4.909979 4.828808 48 H 3.557779 5.132188 4.545764 4.418205 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592264472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3512 3434. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000085 0.000000638 0.000000144 2 9 0.000000338 0.000001059 0.000000595 3 9 -0.000000367 0.000000468 -0.000000009 4 8 -0.000000168 0.000000046 -0.000000030 5 7 0.000000654 -0.000000076 0.000000254 6 7 0.000000568 -0.000000344 0.000000385 7 7 0.000000944 -0.000000499 0.000000416 8 7 -0.000000099 -0.000000072 -0.000000051 9 7 -0.000000512 -0.000002021 -0.000001099 10 6 0.000000907 -0.000000886 0.000000356 11 6 0.000000950 -0.000000047 0.000000579 12 6 0.000000388 0.000000008 0.000000361 13 6 0.000000113 0.000000570 0.000000059 14 6 -0.000000217 0.000000426 0.000000198 15 6 -0.000000420 0.000000834 -0.000000057 16 6 -0.000000419 0.000000559 0.000000025 17 6 -0.000000177 0.000000250 0.000000045 18 6 -0.000000097 -0.000000067 -0.000000350 19 6 -0.000000407 -0.000001697 -0.000000912 20 6 -0.000000205 -0.000000546 -0.000000234 21 6 -0.000000105 -0.000000682 -0.000000393 22 6 -0.000000012 -0.000001132 -0.000000568 23 6 -0.000000472 -0.000001248 -0.000000723 24 6 -0.000000505 -0.000001141 -0.000000661 25 6 -0.000000407 -0.000000770 -0.000000528 26 6 0.000000006 0.000000466 0.000000284 27 6 -0.000000154 0.000000411 0.000000049 28 6 -0.000000051 0.000000541 0.000000137 29 6 -0.000000022 0.000000970 0.000000355 30 6 0.000000186 0.000001103 0.000000484 31 6 0.000000168 0.000000886 0.000000559 32 1 0.000000917 -0.000001024 0.000000223 33 1 0.000000866 0.000000187 0.000000656 34 1 -0.000000125 -0.000000153 -0.000000173 35 1 -0.000000047 0.000000855 0.000000301 36 1 -0.000000035 0.000000168 0.000000030 37 1 0.000000009 -0.000000487 -0.000000185 38 1 -0.000000074 -0.000001209 -0.000000522 39 1 -0.000000637 -0.000001307 -0.000000878 40 1 -0.000000541 -0.000000582 -0.000000588 41 1 -0.000000229 0.000000119 -0.000000126 42 1 -0.000000014 0.000001101 0.000000401 43 1 0.000000289 0.000001382 0.000000688 44 1 0.000000606 0.000000463 0.000000604 45 1 0.000000572 0.000000001 0.000000330 46 1 -0.000000752 0.000000530 -0.000000307 47 1 -0.000000729 0.000000964 -0.000000107 48 1 -0.000000567 0.000000986 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000596 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 0.000000053 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.05D-11 DEPred=-1.24D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.10223063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 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 0.000185 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.354575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926431 6.673212 2 9 0 -1.990512 10.818681 2.821756 3 9 0 2.366495 9.377845 -0.055835 4 8 0 1.084617 8.418795 4.468695 5 7 0 1.126015 11.196774 5.089688 6 7 0 2.141831 10.917924 5.937948 7 7 0 2.704288 12.620374 4.567924 8 7 0 -0.492100 7.381578 6.489919 9 7 0 3.768875 4.254768 11.990739 10 6 0 3.060098 11.794849 5.586320 11 6 0 1.482627 12.211046 4.283776 12 6 0 -0.101958 10.427926 5.115416 13 6 0 -0.055171 9.191394 4.179111 14 6 0 -1.350969 8.338840 4.373505 15 6 0 -1.368156 7.117335 3.443821 16 6 0 -1.477976 7.879390 5.803048 17 6 0 -2.193713 7.228982 8.033985 18 6 0 -0.874370 7.013044 7.765465 19 6 0 2.985230 4.722734 11.279104 20 6 0 0.121157 6.430270 8.682389 21 6 0 -0.114467 6.371698 10.060248 22 6 0 0.818131 5.810363 10.914302 23 6 0 2.013886 5.302233 10.397589 24 6 0 2.264543 5.362472 9.024176 25 6 0 1.322719 5.922982 8.178258 26 6 0 0.069150 9.649635 2.729422 27 6 0 1.178332 9.295795 1.965429 28 6 0 1.282409 9.735491 0.657635 29 6 0 0.319157 10.525748 0.057531 30 6 0 -0.792654 10.886028 0.808265 31 6 0 -0.894028 10.445755 2.114492 32 1 0 4.017891 11.846059 6.084982 33 1 0 0.829223 12.615808 3.524536 34 1 0 0.914570 7.975126 5.322581 35 1 0 -2.207738 8.973997 4.140204 36 1 0 -2.743965 7.003268 8.934614 37 1 0 -1.027614 6.782473 10.475261 38 1 0 0.628748 5.771042 11.980544 39 1 0 3.191949 4.968426 8.625184 40 1 0 1.511642 5.964395 7.112848 41 1 0 1.953733 8.678758 2.398043 42 1 0 0.439323 10.848506 -0.969361 43 1 0 -1.581462 11.502768 0.394732 44 1 0 -0.929555 11.081285 4.840442 45 1 0 -0.240742 10.104606 6.146317 46 1 0 -0.485599 6.499242 3.616781 47 1 0 -2.258756 6.512945 3.627395 48 1 0 -1.376606 7.427125 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714879 5.416645 0.000000 4 O 4.648255 4.234180 4.799412 0.000000 5 N 5.481306 3.872881 5.596758 2.846844 0.000000 6 N 5.975045 5.176559 6.192557 3.085783 1.352474 7 N 7.665016 5.323189 5.657495 4.504048 2.188566 8 N 2.551392 5.245410 7.416437 2.765358 4.374319 9 N 9.342163 12.661980 13.165581 9.006970 10.139067 10 C 7.252811 5.839895 6.177128 4.068089 2.084470 11 C 6.630499 4.017322 5.257421 3.817561 1.343656 12 C 4.117667 2.996698 5.825613 2.421326 1.449037 13 C 4.045113 2.869846 4.882008 1.407085 2.499180 14 C 2.847034 2.994420 5.875212 2.438757 3.849176 15 C 3.697951 3.804505 5.595097 2.959774 5.056836 16 C 1.734686 4.217846 7.166019 2.939106 4.277230 17 C 1.718449 6.332027 9.531962 4.987424 5.952550 18 C 2.540095 6.337895 8.790235 4.084417 5.353964 19 C 8.187594 11.551853 12.269219 7.978400 9.147609 20 C 3.984893 7.619995 9.491380 4.757910 6.052835 21 C 4.699828 8.700055 10.840997 6.074033 7.037515 22 C 6.072425 9.922753 11.639084 6.958504 7.939417 23 C 6.758343 10.191155 11.225374 6.762269 7.981714 24 C 6.291582 9.292239 9.928756 5.611215 7.128501 25 C 4.977368 7.977310 8.990319 4.477347 6.114806 26 C 5.273269 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346054 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669357 29 C 7.835445 3.614045 2.349921 4.948085 5.140418 30 C 6.923299 2.343832 3.605760 4.796888 4.701961 31 C 5.609937 1.357046 4.059773 3.683188 3.673743 32 H 8.040549 6.914120 6.821204 4.791933 3.126520 33 H 6.811645 3.416792 5.066228 4.309476 2.133410 34 H 4.120413 4.772780 5.744829 0.977179 3.236969 35 H 2.847219 2.277795 6.220406 3.354961 4.117787 36 H 2.453750 7.245143 10.610541 6.050305 6.880821 37 H 4.423548 8.705991 11.364854 6.574032 7.288935 38 H 6.769143 10.780658 12.684763 7.977862 8.784631 39 H 7.115257 9.734637 9.771614 5.798473 7.453868 40 H 4.919222 7.364961 7.985764 3.632902 5.623138 41 H 6.569928 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991023 6.107775 43 H 7.359314 2.554553 4.506071 5.763336 5.428322 44 H 4.184235 2.295579 6.143222 3.359158 2.073844 45 H 3.537518 3.824173 6.767019 2.722674 2.043849 46 H 4.194061 4.642670 5.468904 2.622217 5.180113 47 H 3.433962 4.388665 6.570144 3.939314 5.960976 48 H 4.592921 3.472680 4.882119 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430859 0.000000 9 N 9.147743 11.234540 7.628360 0.000000 10 C 1.317518 1.358390 5.736860 9.918254 0.000000 11 C 2.200682 1.319373 5.664836 11.310463 2.087643 12 C 2.439518 3.602998 3.364774 10.018048 3.476899 13 C 3.301702 4.418563 2.967519 10.000757 4.296873 14 C 4.615063 5.900376 2.476533 10.045631 5.733448 15 C 5.743271 6.937712 3.180567 10.374641 6.788142 16 C 4.727991 6.441568 1.300600 8.885655 5.997659 17 C 6.066186 8.066666 2.302805 7.749472 7.378396 18 C 5.261690 7.380598 1.381654 6.857168 6.564630 19 C 8.223116 10.367815 6.488264 1.157375 9.078998 20 C 5.635079 7.868849 2.467387 5.383664 6.855780 21 C 6.538532 8.783903 3.729573 4.825820 7.713913 22 C 7.252824 9.497913 4.874484 3.505066 8.320329 23 C 7.172221 9.381729 5.086603 2.591389 8.148431 24 C 6.356328 8.528112 4.254213 3.505784 7.336704 25 C 5.535285 7.732937 2.876032 4.827176 6.649470 26 C 4.024824 4.375995 4.427236 11.338631 4.659354 27 C 4.397789 4.489360 5.188986 11.516497 4.785098 28 C 5.478911 5.063067 6.534931 12.831994 5.629659 29 C 6.168894 5.515429 7.205522 13.914999 6.300070 30 C 5.909811 5.419557 6.682267 13.777840 6.204793 31 C 4.904916 4.867871 5.356779 12.554331 5.432196 32 H 2.098250 2.150949 6.358898 9.621210 1.081043 33 H 3.229598 2.145821 6.159265 12.256636 3.146701 34 H 3.247293 5.034971 1.921899 8.151838 4.388978 35 H 5.092101 6.132456 3.316681 10.937181 6.148053 36 H 6.940860 8.961212 3.345228 7.701379 8.237564 37 H 6.909019 9.105208 4.065544 5.629590 8.107715 38 H 8.080395 10.303793 5.830703 3.487061 9.115032 39 H 6.612149 8.674762 4.894372 3.488425 7.473429 40 H 5.129813 7.225033 2.532081 5.640190 6.222717 41 H 4.192872 4.561584 4.940468 10.718500 4.593384 42 H 7.114372 6.239480 8.278164 14.917356 7.123271 43 H 6.703149 6.085411 7.437891 14.684243 6.970077 44 H 3.265673 3.955739 4.074306 10.945471 4.121024 45 H 2.526174 4.182537 2.756107 9.189935 3.750474 46 H 5.640564 6.967662 3.005575 9.657193 6.670420 47 H 6.641361 7.925724 3.474138 10.553540 7.747652 48 H 6.090951 6.952278 4.187138 11.338854 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390291 1.551730 0.000000 14 C 4.799093 2.544551 1.563242 0.000000 15 C 5.897319 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976794 2.526440 1.506924 2.481680 17 C 7.238819 4.809025 4.825398 3.916774 4.665149 18 C 6.685568 4.390991 4.275305 3.672912 4.351012 19 C 10.356990 8.948239 8.923164 8.919986 9.277809 20 C 7.390451 5.362306 5.285301 4.937234 5.489327 21 C 8.367575 6.395662 6.522420 6.143096 6.775309 22 C 9.239814 7.469640 7.586621 7.340315 7.892789 23 C 9.240814 7.658386 7.620764 7.538755 7.942776 24 C 8.365748 6.821843 6.596693 6.599957 6.885957 25 C 7.398129 5.630739 5.345491 5.240336 5.575139 26 C 3.312817 2.515549 1.525464 2.537308 2.998126 27 C 3.737113 3.583752 2.536300 3.621043 3.662776 28 C 4.395151 4.718871 3.806042 4.763716 4.652211 29 C 4.696279 5.076329 4.348338 5.118546 5.092275 30 C 4.360247 4.386168 3.844251 4.417104 4.634695 31 C 3.670222 3.103746 2.557294 3.122663 3.615286 32 H 3.131313 4.463666 5.222014 6.637349 7.638460 33 H 1.080377 2.860913 3.596836 4.875083 5.921840 34 H 4.398274 2.663169 1.930603 2.483082 3.078373 35 H 4.910997 2.738477 2.163867 1.091745 2.153379 36 H 8.161821 5.770160 5.884922 4.952566 5.661684 37 H 8.608437 6.547831 6.811023 6.305416 7.047641 38 H 10.071891 8.327693 8.545695 8.269215 8.869936 39 H 8.615402 7.278354 6.938646 7.076339 7.229031 40 H 6.857488 5.149422 4.634138 4.619149 4.804609 41 H 4.031747 3.830087 2.733258 3.865107 3.816627 42 H 5.526341 6.123267 5.431144 6.168451 6.055147 43 H 5.001496 5.062517 4.689727 5.088634 5.345509 44 H 2.721187 1.089682 2.184855 2.813650 4.225615 45 H 3.297900 1.089290 2.176761 2.737407 4.183101 46 H 6.078117 4.222280 2.783733 2.169244 1.091266 47 H 6.848149 4.710951 3.512018 2.171325 1.091859 48 H 5.883796 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289555 6.767927 27 C 4.877447 7.243602 6.562390 10.531966 7.378781 28 C 6.126998 8.530917 7.911047 11.867726 8.756122 29 C 6.576006 8.989271 8.554288 12.911492 9.549886 30 C 5.870042 8.218758 7.962997 12.723877 9.093440 31 C 4.531299 6.861283 6.611913 11.480057 7.764792 32 H 6.783695 7.981230 7.079285 8.876207 7.159737 33 H 5.740073 7.647952 7.230399 11.273078 8.084904 34 H 2.442190 4.191642 3.177041 7.095482 3.782115 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742077 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184365 5.870688 4.631903 2.673273 3.401474 40 H 3.784257 4.022105 2.686750 4.590302 2.148010 41 H 4.899967 7.146118 6.291422 9.776878 6.921491 42 H 7.639190 10.054555 9.629837 13.929524 10.619714 43 H 6.510719 8.774867 8.659406 13.612240 9.864807 44 H 3.388143 5.161110 5.010928 9.859670 6.123438 45 H 2.569080 3.955579 3.546955 8.106599 4.479216 46 H 2.769365 4.791853 4.198418 8.597315 5.102283 47 H 2.685191 4.464859 4.392066 9.447375 5.587825 48 H 3.436919 5.698826 5.407264 10.257769 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026777 7.926124 6.719315 27 C 8.703319 9.610427 9.367391 8.153329 7.070782 28 C 10.083426 10.991879 10.726394 9.491411 8.431881 29 C 10.839673 11.847080 11.707861 10.528279 9.388227 30 C 10.316893 11.423177 11.445985 10.361337 9.133642 31 C 8.963297 10.092324 10.174550 9.141119 7.882810 32 H 7.927657 8.366028 8.089269 7.331438 6.835832 33 H 9.088178 10.046036 10.105971 9.215045 8.166675 34 H 5.106407 5.996903 5.840254 4.727599 3.540166 35 H 6.797107 8.065536 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260319 5.271184 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683161 7.416197 6.434545 42 H 11.916408 12.913088 12.745508 11.545509 10.426894 43 H 11.040931 12.199298 12.305703 11.267754 10.007575 44 H 7.077496 8.229751 8.540678 7.772433 6.543841 45 H 5.410121 6.503493 6.798489 6.086572 4.905015 46 H 6.455406 7.445003 7.325272 6.172150 4.940562 47 H 6.782294 7.941024 8.096716 7.135058 5.821114 48 H 7.837363 8.942388 8.944923 7.837938 6.554822 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615840 6.433775 7.194028 7.204634 33 H 3.163558 3.684451 4.089098 4.080275 3.605656 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308987 8.319233 9.601307 10.029615 9.215258 37 H 8.331958 9.143315 10.509152 11.151457 10.504531 38 H 10.046885 10.631484 12.014674 12.839833 12.369449 39 H 8.150190 8.193479 9.479087 10.608555 10.582972 40 H 5.905608 6.140459 7.479538 8.485603 8.323462 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919330 4.974348 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319659 3.649156 4.728182 5.434027 5.217848 47 H 4.008034 4.724401 5.634193 5.957529 5.405628 48 H 2.672063 3.194737 3.927611 4.237055 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469358 0.000000 33 H 3.109171 4.161250 0.000000 34 H 4.434734 5.019560 4.977567 0.000000 35 H 2.827617 7.126665 4.781733 3.484905 0.000000 36 H 7.860474 8.791798 8.575384 5.232224 5.211303 37 H 9.129070 8.388776 9.262192 5.634235 6.806498 38 H 11.023192 9.118650 10.880950 7.019128 8.931713 39 H 9.438509 7.378120 9.491129 5.013371 8.081848 40 H 7.131157 6.475475 7.588344 2.757643 5.632771 41 H 3.363395 5.280726 4.246630 3.182433 4.521077 42 H 3.383813 7.972768 4.844636 6.933304 6.052139 43 H 2.132468 7.990592 4.104380 6.554245 4.562397 44 H 2.799279 5.158583 2.679490 3.644376 2.562177 45 H 4.098631 4.601345 3.784797 2.558900 3.028504 46 H 4.242482 7.413629 6.256968 2.654893 3.060090 47 H 4.429262 8.595240 6.840405 3.883507 2.514430 48 H 3.070035 7.888278 5.749632 3.755762 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456096 0.000000 39 H 6.282627 4.951592 4.297980 0.000000 40 H 4.744289 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816222 10.101224 7.353708 5.458260 42 H 11.090893 12.233720 13.911024 11.584800 9.504027 43 H 9.722474 11.144729 13.113686 11.542245 9.239803 44 H 6.056778 7.088059 9.033718 8.287226 6.107851 45 H 4.864054 5.513211 7.319426 6.656463 4.598520 46 H 5.799449 6.885691 8.469036 6.399363 4.061713 47 H 5.351861 6.962874 8.869227 7.554708 5.163835 48 H 6.692001 8.110932 9.929670 8.105594 5.719776 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477812 5.973427 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490839 6.387824 6.051264 4.763357 4.411027 47 H 4.893580 6.870728 5.983910 4.909989 4.828807 48 H 3.557773 5.132189 4.545768 4.418211 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600952961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000052 0.000000596 0.000000246 2 9 0.000000317 0.000001052 0.000000670 3 9 -0.000000294 0.000000442 -0.000000039 4 8 -0.000000114 -0.000000027 -0.000000103 5 7 0.000000714 -0.000000287 0.000000581 6 7 0.000000676 -0.000000719 0.000000039 7 7 0.000000928 -0.000000389 0.000000525 8 7 -0.000000219 0.000000068 -0.000000222 9 7 -0.000000442 -0.000002041 -0.000001045 10 6 0.000000792 -0.000000590 0.000000346 11 6 0.000000784 -0.000000150 0.000000475 12 6 0.000000584 0.000000421 0.000000387 13 6 0.000000030 0.000000055 0.000000246 14 6 -0.000000051 0.000000855 0.000000079 15 6 -0.000000672 0.000000739 -0.000000114 16 6 -0.000000076 0.000000330 0.000000061 17 6 -0.000000035 0.000000203 0.000000046 18 6 -0.000000238 -0.000000134 0.000000031 19 6 -0.000000478 -0.000001699 -0.000000929 20 6 -0.000000262 -0.000000473 -0.000000451 21 6 -0.000000136 -0.000000699 -0.000000265 22 6 -0.000000358 -0.000001007 -0.000000477 23 6 -0.000000209 -0.000001368 -0.000000733 24 6 -0.000000456 -0.000001122 -0.000000783 25 6 -0.000000428 -0.000000682 -0.000000579 26 6 0.000000053 0.000000622 0.000000136 27 6 -0.000000155 0.000000383 0.000000086 28 6 -0.000000127 0.000000611 0.000000035 29 6 0.000000007 0.000000941 0.000000363 30 6 0.000000113 0.000001105 0.000000581 31 6 0.000000239 0.000000901 0.000000331 32 1 0.000000925 -0.000001091 0.000000251 33 1 0.000000886 0.000000227 0.000000675 34 1 -0.000000192 -0.000000100 -0.000000151 35 1 0.000000039 0.000000903 0.000000314 36 1 -0.000000092 0.000000200 0.000000019 37 1 0.000000050 -0.000000567 -0.000000174 38 1 -0.000000102 -0.000001232 -0.000000498 39 1 -0.000000602 -0.000001273 -0.000000900 40 1 -0.000000477 -0.000000603 -0.000000540 41 1 -0.000000269 0.000000126 -0.000000116 42 1 0.000000007 0.000001098 0.000000383 43 1 0.000000292 0.000001383 0.000000720 44 1 0.000000587 0.000000411 0.000000552 45 1 0.000000384 0.000000040 0.000000334 46 1 -0.000000643 0.000000543 -0.000000248 47 1 -0.000000655 0.000001021 -0.000000103 48 1 -0.000000573 0.000000976 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000043 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.96D-11 DEPred=-3.35D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.60156517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425810D-03 Quartic linear search produced a step of -0.23013. Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 -0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 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A21 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 -0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 -0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 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-3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.260645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926426 6.673210 2 9 0 -1.990509 10.818685 2.821760 3 9 0 2.366489 9.377841 -0.055841 4 8 0 1.084618 8.418789 4.468691 5 7 0 1.126021 11.196770 5.089687 6 7 0 2.141842 10.917914 5.937939 7 7 0 2.704289 12.620377 4.567927 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768875 4.254776 11.990744 10 6 0 3.060105 11.794843 5.586314 11 6 0 1.482628 12.211048 4.283781 12 6 0 -0.101952 10.427923 5.115416 13 6 0 -0.055170 9.191392 4.179110 14 6 0 -1.350969 8.338842 4.373504 15 6 0 -1.368160 7.117337 3.443820 16 6 0 -1.477976 7.879390 5.803047 17 6 0 -2.193715 7.228977 8.033983 18 6 0 -0.874371 7.013042 7.765465 19 6 0 2.985229 4.722740 11.279109 20 6 0 0.121156 6.430271 8.682390 21 6 0 -0.114474 6.371688 10.060247 22 6 0 0.818123 5.810355 10.914303 23 6 0 2.013885 5.302237 10.397593 24 6 0 2.264549 5.362488 9.024181 25 6 0 1.322724 5.922995 8.178262 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178330 9.295792 1.965426 28 6 0 1.282405 9.735490 0.657632 29 6 0 0.319153 10.525748 0.057530 30 6 0 -0.792654 10.886030 0.808267 31 6 0 -0.894027 10.445757 2.114494 32 1 0 4.017901 11.846050 6.084972 33 1 0 0.829219 12.615816 3.524549 34 1 0 0.914570 7.975123 5.322578 35 1 0 -2.207737 8.974001 4.140206 36 1 0 -2.743968 7.003262 8.934611 37 1 0 -1.027626 6.782453 10.475258 38 1 0 0.628735 5.771025 11.980544 39 1 0 3.191960 4.968451 8.625191 40 1 0 1.511653 5.964415 7.112853 41 1 0 1.953731 8.678754 2.398038 42 1 0 0.439319 10.848508 -0.969363 43 1 0 -1.581463 11.502773 0.394736 44 1 0 -0.929549 11.081284 4.840444 45 1 0 -0.240736 10.104602 6.146316 46 1 0 -0.485604 6.499241 3.616779 47 1 0 -2.258761 6.512948 3.627396 48 1 0 -1.376611 7.427127 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648257 4.234180 4.799413 0.000000 5 N 5.481311 3.872880 5.596760 2.846845 0.000000 6 N 5.975054 5.176557 6.192551 3.085780 1.352474 7 N 7.665020 5.323187 5.657507 4.504056 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374317 9 N 9.342164 12.661978 13.165588 9.006971 10.139061 10 C 7.252818 5.839892 6.177129 4.068092 2.084469 11 C 6.630503 4.017319 5.257432 3.817568 1.343656 12 C 4.117672 2.996698 5.825614 2.421326 1.449036 13 C 4.045116 2.869846 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849175 15 C 3.697947 3.804505 5.595097 2.959773 5.056836 16 C 1.734686 4.217845 7.166020 2.939106 4.277230 17 C 1.718449 6.332027 9.531963 4.987426 5.952554 18 C 2.540095 6.337894 8.790238 4.084419 5.353964 19 C 8.187594 11.551851 12.269225 7.978402 9.147604 20 C 3.984893 7.619993 9.491384 4.757912 6.052833 21 C 4.699827 8.700056 10.841004 6.074039 7.037522 22 C 6.072424 9.922753 11.639091 6.958510 7.939422 23 C 6.758344 10.191153 11.225380 6.762271 7.981709 24 C 6.291582 9.292235 9.928759 5.611212 7.128488 25 C 4.977369 7.977306 8.990320 4.477343 6.114793 26 C 5.273270 2.370106 3.620679 2.360342 3.013546 27 C 6.427485 3.618570 2.346055 2.654101 3.657522 28 C 7.590125 4.070470 1.346178 4.036953 4.669359 29 C 7.835445 3.614045 2.349921 4.948086 5.140420 30 C 6.923299 2.343832 3.605760 4.796888 4.701961 31 C 5.609938 1.357046 4.059773 3.683189 3.673743 32 H 8.040557 6.914117 6.821203 4.791934 3.126520 33 H 6.811646 3.416790 5.066248 4.309485 2.133410 34 H 4.120415 4.772779 5.744830 0.977179 3.236968 35 H 2.847219 2.277794 6.220405 3.354960 4.117786 36 H 2.453749 7.245143 10.610543 6.050308 6.880826 37 H 4.423547 8.705995 11.364863 6.574041 7.288948 38 H 6.769142 10.780659 12.684773 7.977870 8.784640 39 H 7.115257 9.734630 9.771614 5.798467 7.453848 40 H 4.919224 7.364954 7.985762 3.632892 5.623117 41 H 6.569930 4.507313 2.584688 2.260652 3.777630 42 H 8.867062 4.503062 2.590631 5.991024 6.107776 43 H 7.359314 2.554553 4.506071 5.763337 5.428321 44 H 4.184240 2.295578 6.143222 3.359158 2.073843 45 H 3.537524 3.824172 6.767020 2.722674 2.043850 46 H 4.194057 4.642670 5.468904 2.622216 5.180113 47 H 3.433956 4.388665 6.570143 3.939314 5.960976 48 H 4.592918 3.472681 4.882118 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443871 6.430860 0.000000 9 N 9.147737 11.234538 7.628361 0.000000 10 C 1.317518 1.358390 5.736860 9.918251 0.000000 11 C 2.200682 1.319373 5.664835 11.310459 2.087643 12 C 2.439518 3.602997 3.364771 10.018043 3.476899 13 C 3.301699 4.418566 2.967519 10.000756 4.296873 14 C 4.615062 5.900378 2.476534 10.045633 5.733448 15 C 5.743268 6.937716 3.180570 10.374647 6.788143 16 C 4.727992 6.441570 1.300600 8.885655 5.997661 17 C 6.066194 8.066671 2.302805 7.749472 7.378404 18 C 5.261693 7.380600 1.381654 6.857168 6.564634 19 C 8.223111 10.367813 6.488265 1.157375 9.078995 20 C 5.635079 7.868849 2.467387 5.383664 6.855782 21 C 6.538544 8.783912 3.729574 4.825820 7.713925 22 C 7.252832 9.497921 4.874485 3.505066 8.320339 23 C 7.172217 9.381728 5.086604 2.591389 8.148430 24 C 6.356312 8.528102 4.254213 3.505784 7.336691 25 C 5.535270 7.732927 2.876031 4.827176 6.649458 26 C 4.024820 4.375999 4.427237 11.338632 4.659353 27 C 4.397784 4.489369 5.188988 11.516501 4.785099 28 C 5.478906 5.063076 6.534932 12.831999 5.629660 29 C 6.168890 5.515435 7.205523 13.915002 6.300070 30 C 5.909808 5.419559 6.682267 13.777841 6.204792 31 C 4.904913 4.867873 5.356779 12.554331 5.432194 32 H 2.098250 2.150949 6.358899 9.621207 1.081043 33 H 3.229598 2.145821 6.159264 12.256632 3.146701 34 H 3.247289 5.034975 1.921900 8.151839 4.388980 35 H 5.092100 6.132455 3.316680 10.937181 6.148052 36 H 6.940870 8.961217 3.345228 7.701380 8.237573 37 H 6.909039 9.105224 4.065546 5.629589 8.107736 38 H 8.080409 10.303806 5.830704 3.487061 9.115049 39 H 6.612123 8.674744 4.894371 3.488426 7.473406 40 H 5.129786 7.225015 2.532079 5.640190 6.222693 41 H 4.192866 4.561595 4.940470 10.718505 4.593385 42 H 7.114367 6.239486 8.278165 14.917360 7.123270 43 H 6.703146 6.085411 7.437890 14.684243 6.970075 44 H 3.265674 3.955736 4.074303 10.945465 4.121023 45 H 2.526178 4.182536 2.756102 9.189929 3.750477 46 H 5.640560 6.967668 3.005578 9.657200 6.670421 47 H 6.641359 7.925727 3.474141 10.553546 7.747653 48 H 6.090948 6.952283 4.187140 11.338860 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390295 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897323 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976793 2.526440 1.506924 2.481680 17 C 7.238822 4.809028 4.825400 3.916775 4.665147 18 C 6.685569 4.390990 4.275306 3.672913 4.351014 19 C 10.356986 8.948234 8.923164 8.919987 9.277814 20 C 7.390450 5.362304 5.285301 4.937235 5.489329 21 C 8.367581 6.395666 6.522424 6.143098 6.775310 22 C 9.239819 7.469642 7.586624 7.340317 7.892791 23 C 9.240811 7.658382 7.620763 7.538756 7.942781 24 C 8.365738 6.821833 6.596689 6.599958 6.885963 25 C 7.398119 5.630728 5.345486 5.240337 5.575145 26 C 3.312823 2.515549 1.525465 2.537307 2.998126 27 C 3.737123 3.583753 2.536301 3.621043 3.662776 28 C 4.395161 4.718872 3.806042 4.763716 4.652211 29 C 4.696287 5.076329 4.348339 5.118545 5.092274 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222014 6.637349 7.638460 33 H 1.080377 2.860912 3.596842 4.875085 5.921846 34 H 4.398278 2.663168 1.930602 2.483082 3.078374 35 H 4.910996 2.738476 2.163866 1.091745 2.153379 36 H 8.161824 5.770164 5.884925 4.952566 5.661682 37 H 8.608450 6.547841 6.811031 6.305418 7.047640 38 H 10.071900 8.327699 8.545700 8.269217 8.869937 39 H 8.615385 7.278338 6.938639 7.076339 7.229039 40 H 6.857471 5.149405 4.634130 4.619148 4.804617 41 H 4.031758 3.830088 2.733258 3.865106 3.816627 42 H 5.526349 6.123267 5.431144 6.168451 6.055147 43 H 5.001497 5.062517 4.689727 5.088633 5.345509 44 H 2.721182 1.089682 2.184855 2.813648 4.225614 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078122 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883801 4.244582 2.834235 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877448 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530918 7.911049 11.867731 8.756125 29 C 6.576007 8.989272 8.554290 12.911495 9.549888 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861284 6.611913 11.480057 7.764792 32 H 6.783697 7.981239 7.079290 8.876205 7.159739 33 H 5.740073 7.647951 7.230399 11.273075 8.084903 34 H 2.442191 4.191645 3.177044 7.095483 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784257 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776884 6.921495 42 H 7.639190 10.054556 9.629839 13.929527 10.619716 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388142 5.161112 5.010927 9.859664 6.123435 45 H 2.569079 3.955582 3.546953 8.106593 4.479213 46 H 2.769364 4.791852 4.198419 8.597321 5.102286 47 H 2.685191 4.464856 4.392067 9.447380 5.587827 48 H 3.436919 5.698825 5.407265 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071567 9.026778 7.926122 6.719313 27 C 8.703325 9.610433 9.367394 8.153329 7.070781 28 C 10.083432 10.991885 10.726399 9.491412 8.431881 29 C 10.839677 11.847085 11.707864 10.528279 9.388226 30 C 10.316897 11.423181 11.445986 10.361335 9.133640 31 C 8.963300 10.092326 10.174551 9.141116 7.882807 32 H 7.927672 8.366040 8.089269 7.331424 6.835820 33 H 9.088182 10.046038 10.105968 9.215036 8.166667 34 H 5.106412 5.996908 5.840256 4.727596 3.540162 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057819 8.683165 7.416199 6.434545 42 H 11.916413 12.913093 12.745511 11.545509 10.426894 43 H 11.040933 12.199300 12.305703 11.267752 10.007572 44 H 7.077499 8.229752 8.540673 7.772422 6.543830 45 H 5.410124 6.503494 6.798483 6.086560 4.905003 46 H 6.455407 7.445006 7.325278 6.172158 4.940570 47 H 6.782293 7.941025 8.096721 7.135067 5.821122 48 H 7.837365 8.942391 8.944928 7.837945 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628197 5.615839 6.433773 7.194025 7.204631 33 H 3.163568 3.684467 4.089116 4.080290 3.605665 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037161 4.988915 5.045923 4.093914 36 H 7.308989 8.319235 9.601309 10.029616 9.215259 37 H 8.331966 9.143324 10.509161 11.151464 10.504537 38 H 10.046891 10.631492 12.014682 12.839840 12.369454 39 H 8.150186 8.193477 9.479085 10.608553 10.582968 40 H 5.905602 6.140455 7.479534 8.485599 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974348 4.039222 45 H 3.460954 4.488627 5.708053 6.128961 5.423101 46 H 3.319659 3.649156 4.728183 5.434027 5.217848 47 H 4.008034 4.724401 5.634193 5.957529 5.405627 48 H 2.672063 3.194736 3.927610 4.237055 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469355 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434734 5.019560 4.977572 0.000000 35 H 2.827616 7.126665 4.781731 3.484905 0.000000 36 H 7.860474 8.791810 8.575384 5.232227 5.211303 37 H 9.129076 8.388801 9.262201 5.634244 6.806499 38 H 11.023197 9.118670 10.880956 7.019135 8.931714 39 H 9.438504 7.378094 9.491116 5.013365 8.081847 40 H 7.131151 6.475450 7.588331 2.757632 5.632770 41 H 3.363394 5.280725 4.246647 3.182434 4.521076 42 H 3.383813 7.972765 4.844650 6.933305 6.052137 43 H 2.132467 7.990588 4.104385 6.554245 4.562395 44 H 2.799278 5.158583 2.679484 3.644374 2.562175 45 H 4.098630 4.601348 3.784794 2.558898 3.028503 46 H 4.242483 7.413629 6.256976 2.654894 3.060090 47 H 4.429262 8.595240 6.840409 3.883508 2.514430 48 H 3.070036 7.888278 5.749640 3.755763 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816232 10.101234 7.353706 5.458255 42 H 11.090894 12.233727 13.911031 11.584799 9.504024 43 H 9.722473 11.144734 13.113689 11.542241 9.239798 44 H 6.056781 7.088068 9.033721 8.287211 6.107835 45 H 4.864059 5.513221 7.319431 6.656446 4.598500 46 H 5.799446 6.885690 8.469038 6.399373 4.061724 47 H 5.351857 6.962869 8.869226 7.554720 5.163848 48 H 6.691999 8.110931 9.929671 8.105602 5.719784 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973427 4.512977 0.000000 45 H 4.571469 7.186707 6.069029 1.770219 0.000000 46 H 3.490839 6.387824 6.051264 4.763355 4.411025 47 H 4.893580 6.870728 5.983910 4.909988 4.828806 48 H 3.557772 5.132189 4.545769 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598696221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1366 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 2.11D-15 for 2403 568. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000641 0.000000222 2 9 0.000000315 0.000001071 0.000000633 3 9 -0.000000318 0.000000453 -0.000000020 4 8 -0.000000132 -0.000000031 -0.000000117 5 7 0.000000647 -0.000000341 0.000000293 6 7 0.000000642 -0.000000451 0.000000400 7 7 0.000001037 -0.000000627 0.000000440 8 7 -0.000000187 0.000000005 -0.000000073 9 7 -0.000000412 -0.000002077 -0.000001015 10 6 0.000000866 -0.000000643 0.000000235 11 6 0.000000840 0.000000135 0.000000626 12 6 0.000000447 0.000000192 0.000000392 13 6 0.000000067 0.000000280 0.000000185 14 6 -0.000000155 0.000000629 0.000000068 15 6 -0.000000557 0.000000764 -0.000000097 16 6 -0.000000118 0.000000362 0.000000083 17 6 -0.000000026 0.000000240 0.000000020 18 6 -0.000000180 -0.000000097 -0.000000198 19 6 -0.000000614 -0.000001590 -0.000001073 20 6 -0.000000237 -0.000000495 -0.000000385 21 6 -0.000000107 -0.000000716 -0.000000332 22 6 -0.000000088 -0.000001089 -0.000000536 23 6 -0.000000307 -0.000001333 -0.000000680 24 6 -0.000000500 -0.000001163 -0.000000638 25 6 -0.000000421 -0.000000703 -0.000000529 26 6 0.000000058 0.000000542 0.000000253 27 6 -0.000000108 0.000000403 0.000000035 28 6 -0.000000141 0.000000611 0.000000087 29 6 0.000000006 0.000000939 0.000000389 30 6 0.000000181 0.000001099 0.000000488 31 6 0.000000162 0.000000909 0.000000423 32 1 0.000000881 -0.000001062 0.000000240 33 1 0.000000863 0.000000177 0.000000641 34 1 -0.000000149 -0.000000126 -0.000000135 35 1 -0.000000004 0.000000910 0.000000326 36 1 -0.000000074 0.000000203 0.000000020 37 1 0.000000033 -0.000000499 -0.000000172 38 1 -0.000000082 -0.000001187 -0.000000528 39 1 -0.000000648 -0.000001311 -0.000000901 40 1 -0.000000521 -0.000000624 -0.000000563 41 1 -0.000000237 0.000000116 -0.000000114 42 1 -0.000000009 0.000001098 0.000000404 43 1 0.000000289 0.000001374 0.000000706 44 1 0.000000598 0.000000424 0.000000548 45 1 0.000000464 0.000000066 0.000000350 46 1 -0.000000699 0.000000542 -0.000000278 47 1 -0.000000696 0.000000993 -0.000000099 48 1 -0.000000577 0.000000989 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000050 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 9.55D-12 DEPred=-9.26D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.63815269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 -0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 A76 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 -0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 -0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00000 0.00000 3.11348 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 0.00000 0.00000 0.00001 0.00001 1.26884 D6 -0.83884 0.00000 0.00000 0.00001 0.00001 -0.83883 D7 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D8 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 -0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D11 -3.13427 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0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000031 0.000004 NO Predicted change in Energy=-1.938601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977881 7.926454 6.673222 2 9 0 -1.990521 10.818667 2.821744 3 9 0 2.366508 9.377855 -0.055825 4 8 0 1.084619 8.418809 4.468703 5 7 0 1.126001 11.196784 5.089691 6 7 0 2.141803 10.917948 5.937973 7 7 0 2.704284 12.620373 4.567928 8 7 0 -0.492100 7.381575 6.489917 9 7 0 3.768874 4.254738 11.990722 10 6 0 3.060076 11.794866 5.586345 11 6 0 1.482628 12.211040 4.283767 12 6 0 -0.101971 10.427934 5.115412 13 6 0 -0.055174 9.191399 4.179112 14 6 0 -1.350967 8.338838 4.373504 15 6 0 -1.368143 7.117329 3.443826 16 6 0 -1.477975 7.879393 5.803049 17 6 0 -2.193705 7.229004 8.033994 18 6 0 -0.874366 7.013051 7.765467 19 6 0 2.985229 4.722711 11.279090 20 6 0 0.121160 6.430270 8.682388 21 6 0 -0.114449 6.371721 10.060250 22 6 0 0.818148 5.810379 10.914301 23 6 0 2.013886 5.302218 10.397580 24 6 0 2.264529 5.362434 9.024162 25 6 0 1.322705 5.922952 8.178249 26 6 0 0.069150 9.649636 2.729421 27 6 0 1.178337 9.295801 1.965434 28 6 0 1.282416 9.735495 0.657640 29 6 0 0.319161 10.525743 0.057529 30 6 0 -0.792655 10.886017 0.808258 31 6 0 -0.894032 10.445747 2.114486 32 1 0 4.017861 11.846085 6.085022 33 1 0 0.829237 12.615789 3.524508 34 1 0 0.914568 7.975135 5.322586 35 1 0 -2.207739 8.973989 4.140198 36 1 0 -2.743954 7.003300 8.934627 37 1 0 -1.027583 6.782521 10.475268 38 1 0 0.628777 5.771076 11.980545 39 1 0 3.191921 4.968363 8.625165 40 1 0 1.511617 5.964347 7.112836 41 1 0 1.953741 8.678772 2.398054 42 1 0 0.439329 10.848500 -0.969364 43 1 0 -1.581467 11.502750 0.394720 44 1 0 -0.929567 11.081291 4.840430 45 1 0 -0.240761 10.104618 6.146313 46 1 0 -0.485583 6.499242 3.616792 47 1 0 -2.258740 6.512933 3.627399 48 1 0 -1.376591 7.427115 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648249 4.234180 4.799413 0.000000 5 N 5.481285 3.872889 5.596757 2.846837 0.000000 6 N 5.975015 5.176567 6.192576 3.085789 1.352474 7 N 7.664995 5.323204 5.657483 4.504032 2.188566 8 N 2.551392 5.245413 7.416435 2.765357 4.374323 9 N 9.342163 12.661988 13.165570 9.006968 10.139083 10 C 7.252782 5.839907 6.177140 4.068085 2.084470 11 C 6.630484 4.017334 5.257399 3.817543 1.343656 12 C 4.117649 2.996700 5.825611 2.421325 1.449037 13 C 4.045106 2.869846 4.882008 1.407084 2.499179 14 C 2.847036 2.994418 5.875213 2.438757 3.849175 15 C 3.697964 3.804503 5.595100 2.959774 5.056835 16 C 1.734685 4.217845 7.166020 2.939105 4.277225 17 C 1.718449 6.332023 9.531960 4.987418 5.952533 18 C 2.540095 6.337895 8.790232 4.084413 5.353959 19 C 8.187593 11.551861 12.269209 7.978398 9.147623 20 C 3.984893 7.619998 9.491375 4.757907 6.052836 21 C 4.699829 8.700054 10.840985 6.074020 7.037500 22 C 6.072426 9.922754 11.639070 6.958494 7.939408 23 C 6.758343 10.191162 11.225365 6.762267 7.981725 24 C 6.291580 9.292251 9.928755 5.611223 7.128530 25 C 4.977366 7.977321 8.990320 4.477356 6.114833 26 C 5.273264 2.370106 3.620679 2.360342 3.013549 27 C 6.427482 3.618570 2.346054 2.654101 3.657520 28 C 7.590124 4.070470 1.346177 4.036953 4.669359 29 C 7.835444 3.614045 2.349921 4.948086 5.140422 30 C 6.923296 2.343832 3.605760 4.796888 4.701967 31 C 5.609932 1.357046 4.059774 3.683188 3.673749 32 H 8.040516 6.914133 6.821227 4.791933 3.126520 33 H 6.811638 3.416806 5.066182 4.309450 2.133410 34 H 4.120406 4.772780 5.744828 0.977179 3.236969 35 H 2.847219 2.277794 6.220407 3.354961 4.117789 36 H 2.453750 7.245138 10.610540 6.050299 6.880799 37 H 4.423551 8.705984 11.364837 6.574014 7.288901 38 H 6.769145 10.780656 12.684745 7.977848 8.784612 39 H 7.115254 9.734653 9.771617 5.798489 7.453913 40 H 4.919219 7.364975 7.985773 3.632925 5.623185 41 H 6.569927 4.507313 2.584688 2.260651 3.777625 42 H 8.867062 4.503062 2.590630 5.991024 6.107779 43 H 7.359311 2.554553 4.506071 5.763337 5.428329 44 H 4.184222 2.295580 6.143217 3.359157 2.073845 45 H 3.537493 3.824171 6.767019 2.722675 2.043848 46 H 4.194073 4.642669 5.468907 2.622217 5.180110 47 H 3.433983 4.388663 6.570147 3.939315 5.960975 48 H 4.592934 3.472679 4.882121 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430857 0.000000 9 N 9.147759 11.234548 7.628359 0.000000 10 C 1.317518 1.358390 5.736858 9.918265 0.000000 11 C 2.200682 1.319373 5.664838 11.310474 2.087643 12 C 2.439517 3.602998 3.364784 10.018067 3.476899 13 C 3.301708 4.418558 2.967522 10.000760 4.296874 14 C 4.615064 5.900373 2.476532 10.045628 5.733447 15 C 5.743274 6.937706 3.180558 10.374623 6.788141 16 C 4.727983 6.441561 1.300600 8.885654 5.997650 17 C 6.066156 8.066646 2.302805 7.749471 7.378367 18 C 5.261676 7.380587 1.381653 6.857167 6.564615 19 C 8.223130 10.367821 6.488263 1.157375 9.079005 20 C 5.635074 7.868843 2.467387 5.383663 6.855771 21 C 6.538503 8.783878 3.729571 4.825820 7.713880 22 C 7.252804 9.497893 4.874482 3.505066 8.320303 23 C 7.172230 9.381732 5.086602 2.591389 8.148434 24 C 6.356364 8.528135 4.254213 3.505784 7.336734 25 C 5.535318 7.732958 2.876033 4.827176 6.649497 26 C 4.024837 4.375994 4.427237 11.338632 4.659363 27 C 4.397806 4.489350 5.188985 11.516492 4.785108 28 C 5.478929 5.063061 6.534930 12.831988 5.629673 29 C 6.168912 5.515432 7.205522 13.914996 6.300087 30 C 5.909827 5.419566 6.682267 13.777841 6.204810 31 C 4.904929 4.867880 5.356781 12.554335 5.432209 32 H 2.098250 2.150949 6.358895 9.621218 1.081043 33 H 3.229598 2.145821 6.159267 12.256647 3.146701 34 H 3.247301 5.034961 1.921898 8.151838 4.388978 35 H 5.092101 6.132459 3.316682 10.937182 6.148054 36 H 6.940824 8.961187 3.345228 7.701379 8.237529 37 H 6.908966 9.105164 4.065542 5.629590 8.107659 38 H 8.080360 10.303762 5.830701 3.487061 9.114991 39 H 6.612209 8.674804 4.894373 3.488425 7.473483 40 H 5.129873 7.225074 2.532083 5.640190 6.222769 41 H 4.192888 4.561567 4.940466 10.718492 4.593389 42 H 7.114390 6.239483 8.278164 14.917351 7.123288 43 H 6.703163 6.085426 7.437892 14.684246 6.970095 44 H 3.265670 3.955744 4.074320 10.945495 4.121024 45 H 2.526168 4.182537 2.756120 9.189961 3.750471 46 H 5.640568 6.967651 3.005562 9.657168 6.670418 47 H 6.641362 7.925719 3.474128 10.553518 7.747650 48 H 6.090959 6.952274 4.187130 11.338835 6.994986 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390283 1.551730 0.000000 14 C 4.799090 2.544551 1.563243 0.000000 15 C 5.897312 3.918864 2.562479 1.535149 0.000000 16 C 5.462285 2.976793 2.526439 1.506924 2.481681 17 C 7.238806 4.809015 4.825393 3.916775 4.665155 18 C 6.685563 4.390993 4.275303 3.672911 4.351008 19 C 10.357000 8.948257 8.923167 8.919983 9.277791 20 C 7.390451 5.362315 5.285302 4.937233 5.489317 21 C 8.367560 6.395658 6.522413 6.143094 6.775304 22 C 9.239804 7.469641 7.586616 7.340312 7.892780 23 C 9.240821 7.658402 7.620766 7.538752 7.942760 24 C 8.365771 6.821872 6.596704 6.599955 6.885936 25 C 7.398150 5.630767 5.345502 5.240335 5.575120 26 C 3.312809 2.515548 1.525464 2.537308 2.998126 27 C 3.737095 3.583752 2.536301 3.621044 3.662778 28 C 4.395134 4.718870 3.806042 4.763717 4.652213 29 C 4.696272 5.076327 4.348338 5.118546 5.092276 30 C 4.360248 4.386168 3.844251 4.417105 4.634696 31 C 3.670225 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222017 6.637348 7.638461 33 H 1.080376 2.860914 3.596823 4.875078 5.921828 34 H 4.398265 2.663174 1.930603 2.483079 3.078366 35 H 4.911000 2.738478 2.163867 1.091745 2.153379 36 H 8.161805 5.770147 5.884916 4.952567 5.661692 37 H 8.608407 6.547813 6.811009 6.305412 7.047642 38 H 10.071872 8.327687 8.545686 8.269212 8.869930 39 H 8.615439 7.278393 6.938663 7.076338 7.229005 40 H 6.857525 5.149463 4.634159 4.619148 4.804583 41 H 4.031722 3.830086 2.733258 3.865108 3.816629 42 H 5.526334 6.123265 5.431144 6.168452 6.055149 43 H 5.001503 5.062517 4.689727 5.088634 5.345510 44 H 2.721193 1.089682 2.184856 2.813653 4.225618 45 H 3.297903 1.089290 2.176761 2.737405 4.183100 46 H 6.078104 4.222280 2.783733 2.169244 1.091266 47 H 6.848144 4.710952 3.512018 2.171325 1.091859 48 H 5.883789 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717630 3.027202 2.500960 3.716560 1.399087 22 C 5.973097 4.402263 3.771760 2.452007 2.418986 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452214 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869695 6.254475 5.762253 10.289555 6.767927 27 C 4.877447 7.243599 6.562387 10.531961 7.378777 28 C 6.126998 8.530915 7.911044 11.867721 8.756118 29 C 6.576007 8.989270 8.554287 12.911488 9.549884 30 C 5.870042 8.218756 7.962996 12.723879 9.093440 31 C 4.531298 6.861280 6.611912 11.480060 7.764793 32 H 6.783684 7.981196 7.079266 8.876212 7.159723 33 H 5.740071 7.647947 7.230399 11.273088 8.084908 34 H 2.442186 4.191635 3.177037 7.095481 3.782112 35 H 2.120322 4.266944 4.331944 9.798166 5.703136 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820333 2.742081 2.723901 4.581660 2.158265 38 H 6.858926 5.066283 4.644225 2.672822 3.401478 39 H 6.184365 5.870686 4.631902 2.673273 3.401473 40 H 3.784257 4.022102 2.686749 4.590302 2.148010 41 H 4.899967 7.146115 6.291419 9.776871 6.921486 42 H 7.639190 10.054554 9.629836 13.929520 10.619712 43 H 6.510718 8.774865 8.659406 13.612243 9.864808 44 H 3.388147 5.161106 5.010935 9.859692 6.123452 45 H 2.569077 3.955564 3.546957 8.106623 4.479229 46 H 2.769365 4.791859 4.198412 8.597291 5.102270 47 H 2.685192 4.464870 4.392063 9.447353 5.587814 48 H 3.436920 5.698832 5.407260 10.257750 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032402 9.071557 9.026777 7.926131 6.719323 27 C 8.703308 9.610417 9.367386 8.153332 7.070786 28 C 10.083416 10.991868 10.726389 9.491412 8.431884 29 C 10.839665 11.847072 11.707859 10.528282 9.388231 30 C 10.316888 11.423173 11.445986 10.361343 9.133648 31 C 8.963292 10.092321 10.174553 9.141127 7.882818 32 H 7.927615 8.365993 8.089269 7.331470 6.835859 33 H 9.088170 10.046032 10.105980 9.215064 8.166693 34 H 5.106395 5.996894 5.840253 4.727607 3.540176 35 H 6.797107 8.065536 8.393977 7.543051 6.170796 36 H 2.929200 4.246261 5.260319 5.271182 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264935 9.057798 8.683153 7.416199 6.434548 42 H 11.916400 12.913080 12.745504 11.545511 10.426897 43 H 11.040927 12.199296 12.305705 11.267761 10.007582 44 H 7.077499 8.229759 8.540698 7.772464 6.543870 45 H 5.410118 6.503498 6.798511 6.086608 4.905051 46 H 6.455397 7.444990 7.325251 6.172123 4.940537 47 H 6.782292 7.941017 8.096698 7.135030 5.821088 48 H 7.837358 8.942379 8.944907 7.837918 6.554804 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628212 5.615857 6.433796 7.194051 7.204654 33 H 3.163536 3.684413 4.089058 4.080247 3.605643 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308983 8.319230 9.601306 10.029613 9.215256 37 H 8.331945 9.143300 10.509138 11.151444 10.504521 38 H 10.046875 10.631470 12.014660 12.839822 12.369442 39 H 8.150203 8.193488 9.479093 10.608563 10.582982 40 H 5.905623 6.140472 7.479548 8.485613 8.323473 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987083 4.919326 4.974344 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319659 3.649158 4.728185 5.434029 5.217849 47 H 4.008034 4.724402 5.634195 5.957531 5.405628 48 H 2.672063 3.194738 3.927613 4.237058 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469374 0.000000 33 H 3.109164 4.161249 0.000000 34 H 4.434734 5.019561 4.977553 0.000000 35 H 2.827616 7.126667 4.781737 3.484903 0.000000 36 H 7.860470 8.791756 8.575378 5.232217 5.211304 37 H 9.129060 8.388709 9.262173 5.634218 6.806497 38 H 11.023186 9.118598 10.880939 7.019115 8.931714 39 H 9.438522 7.378181 9.491158 5.013387 8.081850 40 H 7.131170 6.475531 7.588373 2.757667 5.632772 41 H 3.363395 5.280739 4.246588 3.182432 4.521078 42 H 3.383813 7.972793 4.844608 6.933304 6.052139 43 H 2.132468 7.990613 4.104379 6.554245 4.562397 44 H 2.799277 5.158582 2.679501 3.644381 2.562181 45 H 4.098629 4.601340 3.784803 2.558908 3.028502 46 H 4.242483 7.413629 6.256949 2.654885 3.060090 47 H 4.429262 8.595239 6.840397 3.883500 2.514430 48 H 3.070036 7.888285 5.749618 3.755756 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316948 0.000000 38 H 4.708642 2.456096 0.000000 39 H 6.282623 4.951592 4.297980 0.000000 40 H 4.744284 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816204 10.101206 7.353716 5.458273 42 H 11.090892 12.233708 13.911012 11.584806 9.504035 43 H 9.722472 11.144721 13.113681 11.542256 9.239814 44 H 6.056770 7.088049 9.033719 8.287266 6.107890 45 H 4.864036 5.513191 7.319423 6.656510 4.598569 46 H 5.799456 6.885688 8.469025 6.399330 4.061679 47 H 5.351875 6.962882 8.869225 7.554672 5.163797 48 H 6.692009 8.110931 9.929663 8.105568 5.719752 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477808 5.973422 4.512975 0.000000 45 H 4.571469 7.186705 6.069027 1.770219 0.000000 46 H 3.490842 6.387826 6.051265 4.763359 4.411026 47 H 4.893582 6.870731 5.983911 4.909993 4.828806 48 H 3.557774 5.132192 4.545769 4.418213 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4603446935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000003 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000127 0.000000630 0.000000274 2 9 0.000000363 0.000001058 0.000000655 3 9 -0.000000237 0.000000413 -0.000000077 4 8 -0.000000083 -0.000000066 -0.000000144 5 7 0.000000702 -0.000000175 0.000000612 6 7 0.000000701 -0.000000793 -0.000000022 7 7 0.000000998 -0.000000343 0.000000577 8 7 -0.000000297 0.000000157 -0.000000259 9 7 -0.000000453 -0.000002035 -0.000001048 10 6 0.000000825 -0.000000569 0.000000331 11 6 0.000000673 -0.000000249 0.000000457 12 6 0.000000575 0.000000429 0.000000393 13 6 -0.000000029 0.000000029 0.000000231 14 6 -0.000000083 0.000000863 0.000000060 15 6 -0.000000691 0.000000738 -0.000000113 16 6 0.000000135 0.000000268 0.000000068 17 6 -0.000000023 0.000000151 -0.000000008 18 6 -0.000000259 -0.000000120 0.000000108 19 6 -0.000000443 -0.000001716 -0.000000906 20 6 -0.000000256 -0.000000477 -0.000000462 21 6 -0.000000139 -0.000000704 -0.000000261 22 6 -0.000000393 -0.000001012 -0.000000466 23 6 -0.000000226 -0.000001358 -0.000000741 24 6 -0.000000433 -0.000001108 -0.000000808 25 6 -0.000000434 -0.000000672 -0.000000571 26 6 0.000000050 0.000000646 0.000000140 27 6 -0.000000143 0.000000384 0.000000098 28 6 -0.000000203 0.000000641 0.000000085 29 6 0.000000021 0.000000933 0.000000350 30 6 0.000000126 0.000001108 0.000000586 31 6 0.000000207 0.000000901 0.000000349 32 1 0.000000936 -0.000001095 0.000000255 33 1 0.000000883 0.000000237 0.000000687 34 1 -0.000000171 -0.000000110 -0.000000123 35 1 0.000000044 0.000000907 0.000000343 36 1 -0.000000098 0.000000205 0.000000020 37 1 0.000000047 -0.000000577 -0.000000170 38 1 -0.000000112 -0.000001232 -0.000000496 39 1 -0.000000599 -0.000001266 -0.000000906 40 1 -0.000000462 -0.000000601 -0.000000536 41 1 -0.000000272 0.000000116 -0.000000128 42 1 0.000000000 0.000001098 0.000000381 43 1 0.000000292 0.000001382 0.000000717 44 1 0.000000594 0.000000400 0.000000533 45 1 0.000000366 0.000000054 0.000000325 46 1 -0.000000642 0.000000540 -0.000000246 47 1 -0.000000655 0.000001019 -0.000000105 48 1 -0.000000580 0.000000974 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000062 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= 3.64D-12 DEPred=-1.94D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.06882032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93234 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 -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 0.000232 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.779347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977892 7.926420 6.673209 2 9 0 -1.990501 10.818688 2.821765 3 9 0 2.366489 9.377835 -0.055843 4 8 0 1.084617 8.418778 4.468688 5 7 0 1.126029 11.196767 5.089680 6 7 0 2.141867 10.917900 5.937908 7 7 0 2.704277 12.620396 4.567922 8 7 0 -0.492100 7.381581 6.489923 9 7 0 3.768872 4.254779 11.990751 10 6 0 3.060118 11.794844 5.586285 11 6 0 1.482614 12.211065 4.283789 12 6 0 -0.101943 10.427918 5.115418 13 6 0 -0.055166 9.191387 4.179111 14 6 0 -1.350969 8.338844 4.373507 15 6 0 -1.368171 7.117341 3.443820 16 6 0 -1.477976 7.879389 5.803049 17 6 0 -2.193718 7.228971 8.033983 18 6 0 -0.874373 7.013040 7.765467 19 6 0 2.985227 4.722743 11.279115 20 6 0 0.121154 6.430270 8.682393 21 6 0 -0.114486 6.371669 10.060248 22 6 0 0.818111 5.810337 10.914304 23 6 0 2.013883 5.302239 10.397598 24 6 0 2.264557 5.362508 9.024188 25 6 0 1.322732 5.923013 8.178269 26 6 0 0.069154 9.649631 2.729421 27 6 0 1.178332 9.295787 1.965425 28 6 0 1.282407 9.735485 0.657631 29 6 0 0.319157 10.525747 0.057531 30 6 0 -0.792650 10.886031 0.808269 31 6 0 -0.894022 10.445757 2.114496 32 1 0 4.017922 11.846047 6.084927 33 1 0 0.829189 12.615844 3.524577 34 1 0 0.914571 7.975116 5.322578 35 1 0 -2.207734 8.974009 4.140212 36 1 0 -2.743973 7.003254 8.934609 37 1 0 -1.027646 6.782418 10.475257 38 1 0 0.628715 5.770993 11.980543 39 1 0 3.191975 4.968486 8.625201 40 1 0 1.511669 5.964447 7.112862 41 1 0 1.953731 8.678746 2.398036 42 1 0 0.439322 10.848507 -0.969361 43 1 0 -1.581457 11.502777 0.394740 44 1 0 -0.929540 11.081278 4.840448 45 1 0 -0.240723 10.104598 6.146318 46 1 0 -0.485616 6.499242 3.616774 47 1 0 -2.258774 6.512956 3.627399 48 1 0 -1.376625 7.427133 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916684 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648259 4.234180 4.799413 0.000000 5 N 5.481323 3.872873 5.596754 2.846853 0.000000 6 N 5.975078 5.176549 6.192520 3.085773 1.352474 7 N 7.665031 5.323172 5.657517 4.504081 2.188566 8 N 2.551392 5.245407 7.416442 2.765358 4.374319 9 N 9.342164 12.661975 13.165591 9.006972 10.139063 10 C 7.252839 5.839881 6.177108 4.068101 2.084469 11 C 6.630506 4.017307 5.257455 3.817595 1.343656 12 C 4.117680 2.996698 5.825613 2.421328 1.449036 13 C 4.045120 2.869847 4.882009 1.407084 2.499182 14 C 2.847034 2.994417 5.875214 2.438756 3.849175 15 C 3.697941 3.804500 5.595101 2.959774 5.056837 16 C 1.734686 4.217845 7.166022 2.939106 4.277235 17 C 1.718449 6.332028 9.531966 4.987428 5.952566 18 C 2.540095 6.337894 8.790240 4.084420 5.353972 19 C 8.187594 11.551848 12.269229 7.978402 9.147607 20 C 3.984893 7.619991 9.491387 4.757912 6.052838 21 C 4.699827 8.700060 10.841013 6.074046 7.037542 22 C 6.072424 9.922756 11.639099 6.958517 7.939439 23 C 6.758344 10.191151 11.225383 6.762272 7.981713 24 C 6.291583 9.292227 9.928756 5.611205 7.128477 25 C 4.977370 7.977298 8.990317 4.477334 6.114781 26 C 5.273273 2.370106 3.620679 2.360342 3.013542 27 C 6.427487 3.618570 2.346055 2.654102 3.657517 28 C 7.590128 4.070470 1.346178 4.036954 4.669353 29 C 7.835447 3.614045 2.349921 4.948086 5.140412 30 C 6.923301 2.343832 3.605760 4.796888 4.701953 31 C 5.609941 1.357046 4.059773 3.683189 3.673737 32 H 8.040582 6.914105 6.821169 4.791939 3.126520 33 H 6.811640 3.416777 5.066300 4.309519 2.133411 34 H 4.120418 4.772778 5.744832 0.977179 3.236973 35 H 2.847220 2.277792 6.220407 3.354960 4.117781 36 H 2.453749 7.245145 10.610546 6.050310 6.880839 37 H 4.423547 8.706004 11.364876 6.574055 7.288980 38 H 6.769141 10.780665 12.684784 7.977880 8.784665 39 H 7.115258 9.734619 9.771607 5.798454 7.453826 40 H 4.919226 7.364942 7.985753 3.632873 5.623091 41 H 6.569932 4.507313 2.584688 2.260651 3.777628 42 H 8.867064 4.503062 2.590630 5.991024 6.107768 43 H 7.359316 2.554553 4.506071 5.763337 5.428313 44 H 4.184243 2.295577 6.143223 3.359158 2.073841 45 H 3.537536 3.824174 6.767019 2.722675 2.043852 46 H 4.194052 4.642665 5.468905 2.622215 5.180115 47 H 3.433944 4.388661 6.570149 3.939313 5.960977 48 H 4.592911 3.472675 4.882125 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430871 0.000000 9 N 9.147745 11.234559 7.628361 0.000000 10 C 1.317518 1.358390 5.736873 9.918271 0.000000 11 C 2.200682 1.319373 5.664842 11.310470 2.087643 12 C 2.439519 3.602996 3.364767 10.018037 3.476899 13 C 3.301692 4.418575 2.967518 10.000755 4.296874 14 C 4.615061 5.900382 2.476535 10.045635 5.733450 15 C 5.743265 6.937727 3.180576 10.374657 6.788146 16 C 4.728002 6.441579 1.300600 8.885656 5.997672 17 C 6.066220 8.066684 2.302805 7.749472 7.378428 18 C 5.261711 7.380615 1.381654 6.857168 6.564655 19 C 8.223121 10.367834 6.488265 1.157375 9.079016 20 C 5.635095 7.868867 2.467387 5.383664 6.855804 21 C 6.538580 8.783944 3.729576 4.825820 7.713967 22 C 7.252865 9.497952 4.874486 3.505066 8.320379 23 C 7.172229 9.381748 5.086604 2.591389 8.148452 24 C 6.356301 8.528107 4.254212 3.505784 7.336692 25 C 5.535259 7.732930 2.876030 4.827176 6.649457 26 C 4.024802 4.376003 4.427237 11.338632 4.659342 27 C 4.397758 4.489380 5.188989 11.516502 4.785085 28 C 5.478878 5.063082 6.534934 12.832001 5.629640 29 C 6.168865 5.515431 7.205524 13.915003 6.300047 30 C 5.909788 5.419549 6.682267 13.777840 6.204772 31 C 4.904898 4.867865 5.356778 12.554330 5.432179 32 H 2.098250 2.150949 6.358914 9.621234 1.081043 33 H 3.229598 2.145821 6.159269 12.256641 3.146701 34 H 3.247286 5.034996 1.921901 8.151839 4.388990 35 H 5.092097 6.132449 3.316680 10.937181 6.148048 36 H 6.940900 8.961232 3.345228 7.701381 8.237601 37 H 6.909093 9.105265 4.065550 5.629589 8.107791 38 H 8.080453 10.303846 5.830706 3.487061 9.115099 39 H 6.612095 8.674739 4.894370 3.488426 7.473390 40 H 5.129752 7.225005 2.532077 5.640190 6.222673 41 H 4.192840 4.561615 4.940472 10.718508 4.593375 42 H 7.114341 6.239480 8.278166 14.917361 7.123245 43 H 6.703128 6.085395 7.437889 14.684242 6.970054 44 H 3.265678 3.955728 4.074295 10.945456 4.121021 45 H 2.526189 4.182536 2.756098 9.189920 3.750483 46 H 5.640556 6.967685 3.005586 9.657214 6.670428 47 H 6.641357 7.925736 3.474145 10.553556 7.747657 48 H 6.090941 6.952293 4.187146 11.338871 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390307 1.551731 0.000000 14 C 4.799097 2.544549 1.563241 0.000000 15 C 5.897333 3.918863 2.562479 1.535149 0.000000 16 C 5.462294 2.976794 2.526441 1.506925 2.481680 17 C 7.238827 4.809034 4.825403 3.916775 4.665145 18 C 6.685576 4.390991 4.275306 3.672914 4.351017 19 C 10.356997 8.948229 8.923162 8.919989 9.277824 20 C 7.390458 5.362301 5.285301 4.937236 5.489335 21 C 8.367601 6.395675 6.522430 6.143101 6.775313 22 C 9.239838 7.469648 7.586629 7.340319 7.892796 23 C 9.240821 7.658377 7.620762 7.538758 7.942790 24 C 8.365737 6.821817 6.596682 6.599958 6.885976 25 C 7.398116 5.630712 5.345478 5.240337 5.575157 26 C 3.312834 2.515548 1.525465 2.537308 2.998126 27 C 3.737144 3.583752 2.536301 3.621044 3.662779 28 C 4.395179 4.718871 3.806043 4.763717 4.652213 29 C 4.696295 5.076329 4.348339 5.118546 5.092274 30 C 4.360250 4.386168 3.844252 4.417103 4.634693 31 C 3.670223 3.103746 2.557295 3.122661 3.615283 32 H 3.131313 4.463667 5.222011 6.637351 7.638462 33 H 1.080377 2.860909 3.596860 4.875089 5.921861 34 H 4.398297 2.663166 1.930601 2.483084 3.078379 35 H 4.910989 2.738473 2.163865 1.091745 2.153379 36 H 8.161829 5.770170 5.884927 4.952566 5.661679 37 H 8.608477 6.547860 6.811043 6.305423 7.047640 38 H 10.071926 8.327710 8.545708 8.269221 8.869940 39 H 8.615377 7.278315 6.938626 7.076338 7.229054 40 H 6.857458 5.149378 4.634113 4.619147 4.804634 41 H 4.031786 3.830087 2.733258 3.865109 3.816632 42 H 5.526356 6.123267 5.431144 6.168451 6.055146 43 H 5.001490 5.062517 4.689728 5.088632 5.345505 44 H 2.721171 1.089682 2.184854 2.813642 4.225608 45 H 3.297895 1.089290 2.176762 2.737406 4.183101 46 H 6.078138 4.222278 2.783730 2.169243 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160894 3.753900 2.487133 3.717497 1.398299 26 C 3.869698 6.254483 5.762258 10.289556 6.767929 27 C 4.877450 7.243607 6.562394 10.531971 7.378785 28 C 6.127000 8.530921 7.911051 11.867733 8.756127 29 C 6.576008 8.989274 8.554291 12.911496 9.549889 30 C 5.870042 8.218760 7.962998 12.723878 9.093441 31 C 4.531299 6.861286 6.611914 11.480056 7.764792 32 H 6.783711 7.981270 7.079316 8.876233 7.159767 33 H 5.740074 7.647947 7.230400 11.273083 8.084906 34 H 2.442192 4.191647 3.177045 7.095483 3.782118 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066277 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022111 2.686752 4.590302 2.148011 41 H 4.899970 7.146123 6.291428 9.776886 6.921497 42 H 7.639191 10.054558 9.629840 13.929529 10.619718 43 H 6.510718 8.774867 8.659406 13.612239 9.864806 44 H 3.388138 5.161112 5.010922 9.859655 6.123429 45 H 2.569082 3.955590 3.546954 8.106584 4.479209 46 H 2.769365 4.791852 4.198425 8.597335 5.102296 47 H 2.685189 4.464851 4.392068 9.447389 5.587831 48 H 3.436919 5.698823 5.407269 10.257785 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032420 9.071572 9.026778 7.926116 6.719306 27 C 8.703333 9.610440 9.367396 8.153325 7.070776 28 C 10.083440 10.991892 10.726401 9.491408 8.431877 29 C 10.839684 11.847091 11.707865 10.528275 9.388221 30 C 10.316902 11.423185 11.445985 10.361330 9.133634 31 C 8.963305 10.092331 10.174550 9.141110 7.882801 32 H 7.927723 8.366090 8.089297 7.331428 6.835822 33 H 9.088192 10.046050 10.105975 9.215036 8.166665 34 H 5.106419 5.996914 5.840256 4.727590 3.540154 35 H 6.797108 8.065537 8.393976 7.543047 6.170791 36 H 2.929191 4.246255 5.260322 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264963 9.057827 8.683168 7.416195 6.434541 42 H 11.916419 12.913100 12.745512 11.545506 10.426890 43 H 11.040938 12.199304 12.305702 11.267746 10.007566 44 H 7.077503 8.229753 8.540665 7.772405 6.543812 45 H 5.410133 6.503498 6.798476 6.086541 4.904983 46 H 6.455414 7.445015 7.325291 6.172175 4.940587 47 H 6.782291 7.941026 8.096729 7.135082 5.821137 48 H 7.837369 8.942397 8.944938 7.837958 6.554840 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628181 5.615817 6.433743 7.193995 7.204606 33 H 3.163597 3.684513 4.089163 4.080324 3.605681 34 H 3.200499 3.617211 4.999593 5.880557 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093914 36 H 7.308991 8.319237 9.601311 10.029618 9.215260 37 H 8.331978 9.143336 10.509173 11.151475 10.504547 38 H 10.046900 10.631502 12.014693 12.839849 12.369462 39 H 8.150175 8.193467 9.479077 10.608544 10.582958 40 H 5.905589 6.140443 7.479524 8.485589 8.323446 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987087 4.919332 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319656 3.649156 4.728182 5.434024 5.217843 47 H 4.008035 4.724404 5.634197 5.957530 5.405626 48 H 2.672065 3.194743 3.927615 4.237056 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469337 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019569 4.977595 0.000000 35 H 2.827615 7.126662 4.781722 3.484905 0.000000 36 H 7.860476 8.791846 8.575377 5.232230 5.211302 37 H 9.129087 8.388868 9.262216 5.634256 6.806502 38 H 11.023204 9.118733 10.880971 7.019143 8.931716 39 H 9.438493 7.378077 9.491112 5.013353 8.081844 40 H 7.131139 6.475428 7.588323 2.757613 5.632767 41 H 3.363394 5.280705 4.246697 3.182435 4.521078 42 H 3.383813 7.972731 4.844683 6.933306 6.052139 43 H 2.132467 7.990563 4.104389 6.554245 4.562395 44 H 2.799279 5.158583 2.679465 3.644371 2.562166 45 H 4.098632 4.601355 3.784785 2.558895 3.028502 46 H 4.242478 7.413634 6.256999 2.654900 3.060089 47 H 4.429260 8.595244 6.840418 3.883511 2.514431 48 H 3.070033 7.888275 5.749659 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316925 0.000000 38 H 4.708631 2.456094 0.000000 39 H 6.282634 4.951592 4.297981 0.000000 40 H 4.744299 4.292191 4.950894 2.470332 0.000000 41 H 8.222073 8.816245 10.101244 7.353697 5.458243 42 H 11.090895 12.233738 13.911040 11.584790 9.504014 43 H 9.722474 11.144743 13.113696 11.542231 9.239787 44 H 6.056782 7.088082 9.033728 8.287187 6.107809 45 H 4.864068 5.513242 7.319442 6.656419 4.598470 46 H 5.799446 6.885693 8.469044 6.399393 4.061746 47 H 5.351850 6.962862 8.869223 7.554739 5.163870 48 H 6.691996 8.110932 9.929676 8.105617 5.719800 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770218 0.000000 46 H 3.490842 6.387821 6.051258 4.763350 4.411027 47 H 4.893585 6.870729 5.983907 4.909982 4.828807 48 H 3.557782 5.132190 4.545763 4.418206 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593860707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000003 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2601 479. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000000694 0.000000163 2 9 0.000000367 0.000001070 0.000000564 3 9 -0.000000333 0.000000447 -0.000000036 4 8 -0.000000152 -0.000000002 -0.000000062 5 7 0.000000647 -0.000000014 0.000000120 6 7 0.000000591 -0.000000307 0.000000523 7 7 0.000001027 -0.000000541 0.000000387 8 7 -0.000000149 -0.000000034 0.000000023 9 7 -0.000000526 -0.000002017 -0.000001100 10 6 0.000000932 -0.000000918 0.000000301 11 6 0.000000877 0.000000033 0.000000679 12 6 0.000000321 -0.000000122 0.000000366 13 6 0.000000104 0.000000639 0.000000053 14 6 -0.000000258 0.000000334 0.000000193 15 6 -0.000000398 0.000000855 -0.000000053 16 6 -0.000000246 0.000000517 0.000000066 17 6 -0.000000149 0.000000214 -0.000000026 18 6 -0.000000092 -0.000000050 -0.000000390 19 6 -0.000000389 -0.000001696 -0.000000916 20 6 -0.000000201 -0.000000550 -0.000000219 21 6 -0.000000098 -0.000000686 -0.000000419 22 6 0.000000034 -0.000001170 -0.000000581 23 6 -0.000000539 -0.000001217 -0.000000710 24 6 -0.000000508 -0.000001120 -0.000000663 25 6 -0.000000392 -0.000000785 -0.000000513 26 6 0.000000010 0.000000450 0.000000325 27 6 -0.000000099 0.000000405 0.000000006 28 6 -0.000000139 0.000000572 0.000000211 29 6 -0.000000006 0.000000961 0.000000346 30 6 0.000000239 0.000001106 0.000000440 31 6 0.000000100 0.000000917 0.000000599 32 1 0.000000908 -0.000001022 0.000000203 33 1 0.000000864 0.000000187 0.000000665 34 1 -0.000000124 -0.000000146 -0.000000168 35 1 -0.000000070 0.000000870 0.000000317 36 1 -0.000000028 0.000000172 0.000000031 37 1 -0.000000004 -0.000000480 -0.000000179 38 1 -0.000000079 -0.000001202 -0.000000526 39 1 -0.000000637 -0.000001311 -0.000000884 40 1 -0.000000540 -0.000000579 -0.000000580 41 1 -0.000000229 0.000000110 -0.000000138 42 1 -0.000000028 0.000001098 0.000000416 43 1 0.000000286 0.000001379 0.000000682 44 1 0.000000620 0.000000462 0.000000591 45 1 0.000000582 0.000000014 0.000000330 46 1 -0.000000766 0.000000526 -0.000000312 47 1 -0.000000741 0.000000952 -0.000000109 48 1 -0.000000574 0.000000982 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000053 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.64D-11 DEPred=-4.78D-11 R=-3.43D-01 Trust test=-3.43D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.44951215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58476 0.41524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 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0.00000 -0.00000 -0.00028 D98 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 -0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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=-2.027295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926431 6.673213 2 9 0 -1.990509 10.818682 2.821757 3 9 0 2.366495 9.377843 -0.055836 4 8 0 1.084618 8.418790 4.468693 5 7 0 1.126018 11.196773 5.089685 6 7 0 2.141842 10.917919 5.937935 7 7 0 2.704283 12.620383 4.567922 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768874 4.254767 11.990741 10 6 0 3.060103 11.794850 5.586308 11 6 0 1.482621 12.211053 4.283779 12 6 0 -0.101954 10.427924 5.115416 13 6 0 -0.055170 9.191392 4.179111 14 6 0 -1.350969 8.338842 4.373506 15 6 0 -1.368160 7.117337 3.443822 16 6 0 -1.477976 7.879390 5.803049 17 6 0 -2.193713 7.228981 8.033986 18 6 0 -0.874370 7.013043 7.765467 19 6 0 2.985228 4.722734 11.279107 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114472 6.371689 10.060248 22 6 0 0.818125 5.810355 10.914303 23 6 0 2.013885 5.302232 10.397591 24 6 0 2.264547 5.362481 9.024179 25 6 0 1.322722 5.922990 8.178261 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178333 9.295793 1.965428 28 6 0 1.282409 9.735490 0.657635 29 6 0 0.319158 10.525747 0.057531 30 6 0 -0.792652 10.886027 0.808266 31 6 0 -0.894026 10.445755 2.114493 32 1 0 4.017899 11.846059 6.084964 33 1 0 0.829210 12.615819 3.524548 34 1 0 0.914570 7.975123 5.322580 35 1 0 -2.207736 8.974001 4.140207 36 1 0 -2.743966 7.003268 8.934615 37 1 0 -1.027622 6.782457 10.475260 38 1 0 0.628739 5.771026 11.980544 39 1 0 3.191955 4.968440 8.625188 40 1 0 1.511649 5.964409 7.112852 41 1 0 1.953734 8.678756 2.398042 42 1 0 0.439324 10.848506 -0.969362 43 1 0 -1.581461 11.502769 0.394733 44 1 0 -0.929551 11.081283 4.840442 45 1 0 -0.240737 10.104605 6.146317 46 1 0 -0.485604 6.499242 3.616780 47 1 0 -2.258761 6.512948 3.627398 48 1 0 -1.376613 7.427127 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481309 3.872879 5.596756 2.846847 0.000000 6 N 5.975054 5.176556 6.192544 3.085780 1.352474 7 N 7.665018 5.323184 5.657500 4.504059 2.188566 8 N 2.551392 5.245410 7.416439 2.765358 4.374320 9 N 9.342164 12.661980 13.165584 9.006971 10.139069 10 C 7.252818 5.839891 6.177120 4.068094 2.084469 11 C 6.630500 4.017317 5.257430 3.817572 1.343656 12 C 4.117669 2.996699 5.825612 2.421326 1.449036 13 C 4.045115 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697949 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217846 7.166021 2.939106 4.277231 17 C 1.718449 6.332027 9.531963 4.987425 5.952554 18 C 2.540095 6.337895 8.790237 4.084418 5.353967 19 C 8.187594 11.551853 12.269221 7.978401 9.147611 20 C 3.984893 7.619994 9.491382 4.757911 6.052837 21 C 4.699828 8.700058 10.841002 6.074037 7.037525 22 C 6.072425 9.922755 11.639088 6.958508 7.939426 23 C 6.758344 10.191155 11.225377 6.762270 7.981716 24 C 6.291582 9.292237 9.928756 5.611213 7.128496 25 C 4.977368 7.977307 8.990319 4.477343 6.114800 26 C 5.273270 2.370106 3.620679 2.360342 3.013545 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835446 3.614045 2.349921 4.948086 5.140416 30 C 6.923300 2.343832 3.605760 4.796888 4.701958 31 C 5.609938 1.357046 4.059773 3.683189 3.673741 32 H 8.040558 6.914115 6.821191 4.791935 3.126520 33 H 6.811641 3.416788 5.066250 4.309490 2.133410 34 H 4.120414 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277794 6.220407 3.354960 4.117784 36 H 2.453749 7.245143 10.610543 6.050306 6.880825 37 H 4.423548 8.705996 11.364861 6.574039 7.288949 38 H 6.769142 10.780661 12.684769 7.977868 8.784643 39 H 7.115257 9.734632 9.771612 5.798468 7.453859 40 H 4.919224 7.364956 7.985761 3.632894 5.623127 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590631 5.991024 6.107772 43 H 7.359315 2.554553 4.506071 5.763337 5.428319 44 H 4.184236 2.295578 6.143221 3.359158 2.073843 45 H 3.537522 3.824173 6.767019 2.722675 2.043850 46 H 4.194059 4.642667 5.468905 2.622216 5.180114 47 H 3.433958 4.388663 6.570147 3.939314 5.960976 48 H 4.592919 3.472677 4.882123 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430864 0.000000 9 N 9.147748 11.234551 7.628360 0.000000 10 C 1.317518 1.358390 5.736865 9.918265 0.000000 11 C 2.200682 1.319373 5.664839 11.310469 2.087643 12 C 2.439518 3.602997 3.364773 10.018047 3.476899 13 C 3.301699 4.418567 2.967519 10.000757 4.296873 14 C 4.615063 5.900378 2.476534 10.045632 5.733449 15 C 5.743269 6.937717 3.180570 10.374645 6.788144 16 C 4.727994 6.441571 1.300600 8.885655 5.997663 17 C 6.066195 8.066671 2.302805 7.749472 7.378406 18 C 5.261697 7.380604 1.381654 6.857168 6.564639 19 C 8.223122 10.367825 6.488264 1.157375 9.079008 20 C 5.635086 7.868856 2.467387 5.383664 6.855790 21 C 6.538549 8.783917 3.729574 4.825820 7.713932 22 C 7.252839 9.497928 4.874484 3.505066 8.320347 23 C 7.172227 9.381739 5.086603 2.591389 8.148442 24 C 6.356324 8.528115 4.254213 3.505784 7.336705 25 C 5.535280 7.732938 2.876031 4.827176 6.649470 26 C 4.024817 4.375997 4.427237 11.338632 4.659350 27 C 4.397778 4.489365 5.188987 11.516499 4.785093 28 C 5.478899 5.063070 6.534932 12.831997 5.629652 29 C 6.168884 5.515429 7.205523 13.915001 6.300062 30 C 5.909804 5.419553 6.682267 13.777841 6.204786 31 C 4.904910 4.867869 5.356779 12.554332 5.432190 32 H 2.098250 2.150949 6.358905 9.621223 1.081043 33 H 3.229598 2.145821 6.159267 12.256641 3.146701 34 H 3.247292 5.034980 1.921900 8.151839 4.388984 35 H 5.092099 6.132453 3.316680 10.937181 6.148051 36 H 6.940871 8.961216 3.345228 7.701380 8.237574 37 H 6.909042 9.105226 4.065546 5.629589 8.107739 38 H 8.080415 10.303812 5.830704 3.487061 9.115055 39 H 6.612137 8.674760 4.894371 3.488426 7.473423 40 H 5.129798 7.225028 2.532079 5.640190 6.222708 41 H 4.192861 4.561593 4.940470 10.718502 4.593380 42 H 7.114361 6.239479 8.278165 14.917358 7.123261 43 H 6.703142 6.085406 7.437891 14.684244 6.970070 44 H 3.265675 3.955735 4.074304 10.945469 4.121023 45 H 2.526180 4.182536 2.756106 9.189934 3.750478 46 H 5.640562 6.967670 3.005578 9.657199 6.670423 47 H 6.641360 7.925728 3.474140 10.553543 7.747654 48 H 6.090949 6.952283 4.187140 11.338859 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390296 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976794 2.526440 1.506924 2.481680 17 C 7.238820 4.809027 4.825399 3.916775 4.665148 18 C 6.685571 4.390991 4.275305 3.672913 4.351014 19 C 10.356996 8.948238 8.923164 8.919987 9.277813 20 C 7.390455 5.362306 5.285301 4.937235 5.489329 21 C 8.367584 6.395667 6.522424 6.143098 6.775310 22 C 9.239823 7.469644 7.586624 7.340316 7.892790 23 C 9.240819 7.658385 7.620764 7.538756 7.942780 24 C 8.365748 6.821838 6.596691 6.599957 6.885962 25 C 7.398128 5.630733 5.345487 5.240337 5.575144 26 C 3.312822 2.515548 1.525465 2.537308 2.998126 27 C 3.737123 3.583752 2.536301 3.621044 3.662778 28 C 4.395159 4.718871 3.806042 4.763717 4.652213 29 C 4.696284 5.076328 4.348339 5.118546 5.092275 30 C 4.360247 4.386168 3.844252 4.417104 4.634695 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222013 6.637349 7.638461 33 H 1.080377 2.860911 3.596844 4.875084 5.921847 34 H 4.398283 2.663169 1.930602 2.483082 3.078374 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161821 5.770162 5.884923 4.952566 5.661684 37 H 8.608450 6.547841 6.811030 6.305418 7.047641 38 H 10.071904 8.327700 8.545700 8.269217 8.869937 39 H 8.615398 7.278344 6.938641 7.076338 7.229037 40 H 6.857482 5.149411 4.634131 4.619148 4.804616 41 H 4.031759 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123266 5.431144 6.168451 6.055147 43 H 5.001494 5.062517 4.689728 5.088633 5.345507 44 H 2.721181 1.089682 2.184855 2.813647 4.225612 45 H 3.297898 1.089290 2.176762 2.737406 4.183101 46 H 6.078123 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877449 7.243604 6.562391 10.531967 7.378782 28 C 6.126999 8.530918 7.911049 11.867729 8.756123 29 C 6.576007 8.989272 8.554290 12.911493 9.549887 30 C 5.870042 8.218758 7.962998 12.723878 9.093441 31 C 4.531299 6.861284 6.611914 11.480058 7.764792 32 H 6.783700 7.981242 7.079296 8.876220 7.159749 33 H 5.740073 7.647949 7.230400 11.273083 8.084906 34 H 2.442190 4.191643 3.177042 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742075 2.723901 4.581659 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022107 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291424 9.776881 6.921493 42 H 7.639191 10.054557 9.629839 13.929526 10.619716 43 H 6.510719 8.774867 8.659407 13.612241 9.864807 44 H 3.388142 5.161110 5.010927 9.859668 6.123437 45 H 2.569080 3.955581 3.546955 8.106597 4.479216 46 H 2.769365 4.791854 4.198421 8.597320 5.102287 47 H 2.685190 4.464857 4.392067 9.447377 5.587826 48 H 3.436919 5.698826 5.407266 10.257773 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071566 9.026778 7.926122 6.719313 27 C 8.703323 9.610431 9.367393 8.153328 7.070781 28 C 10.083431 10.991883 10.726397 9.491410 8.431880 29 C 10.839676 11.847084 11.707863 10.528278 9.388225 30 C 10.316897 11.423180 11.445986 10.361335 9.133640 31 C 8.963300 10.092327 10.174551 9.141117 7.882808 32 H 7.927680 8.366050 8.089283 7.331440 6.835833 33 H 9.088183 10.046042 10.105975 9.215045 8.166674 34 H 5.106410 5.996907 5.840255 4.727597 3.540163 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929195 4.246258 5.260320 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264952 9.057816 8.683163 7.416197 6.434544 42 H 11.916412 12.913092 12.745509 11.545508 10.426893 43 H 11.040933 12.199301 12.305703 11.267752 10.007573 44 H 7.077500 8.229754 8.540676 7.772427 6.543834 45 H 5.410126 6.503497 6.798488 6.086566 4.905008 46 H 6.455408 7.445007 7.325277 6.172157 4.940569 47 H 6.782293 7.941024 8.096719 7.135064 5.821119 48 H 7.837365 8.942391 8.944928 7.837944 6.554827 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615832 6.433763 7.194016 7.204624 33 H 3.163570 3.684470 4.089117 4.080290 3.605664 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045925 4.093915 36 H 7.308988 8.319234 9.601309 10.029616 9.215259 37 H 8.331965 9.143322 10.509159 11.151463 10.504537 38 H 10.046890 10.631490 12.014680 12.839838 12.369454 39 H 8.150186 8.193476 9.479084 10.608552 10.582968 40 H 5.905603 6.140455 7.479534 8.485599 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974348 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649157 4.728183 5.434026 5.217846 47 H 4.008034 4.724403 5.634196 5.957531 5.405627 48 H 2.672064 3.194740 3.927614 4.237057 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434734 5.019564 4.977576 0.000000 35 H 2.827616 7.126664 4.781728 3.484905 0.000000 36 H 7.860474 8.791812 8.575380 5.232225 5.211303 37 H 9.129076 8.388805 9.262200 5.634241 6.806499 38 H 11.023197 9.118678 10.880958 7.019133 8.931714 39 H 9.438505 7.378113 9.491127 5.013367 8.081846 40 H 7.131152 6.475465 7.588340 2.757635 5.632770 41 H 3.363394 5.280718 4.246651 3.182434 4.521078 42 H 3.383813 7.972755 4.844650 6.933305 6.052139 43 H 2.132467 7.990582 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679481 3.644375 2.562172 45 H 4.098631 4.601349 3.784793 2.558900 3.028503 46 H 4.242480 7.413631 6.256977 2.654895 3.060090 47 H 4.429261 8.595241 6.840409 3.883508 2.514430 48 H 3.070034 7.888278 5.749641 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316934 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282629 4.951592 4.297980 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816229 10.101230 7.353705 5.458255 42 H 11.090894 12.233726 13.911029 11.584797 9.504023 43 H 9.722474 11.144734 13.113690 11.542241 9.239799 44 H 6.056778 7.088068 9.033723 8.287217 6.107840 45 H 4.864057 5.513221 7.319433 6.656453 4.598508 46 H 5.799449 6.885692 8.469038 6.399371 4.061722 47 H 5.351858 6.962870 8.869225 7.554715 5.163844 48 H 6.692000 8.110932 9.929671 8.105600 5.719783 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973426 4.512977 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490841 6.387823 6.051262 4.763354 4.411027 47 H 4.893583 6.870730 5.983909 4.909987 4.828807 48 H 3.557778 5.132190 4.545766 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598144883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 1531. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000005 0.000000603 0.000000190 2 9 0.000000369 0.000001057 0.000000621 3 9 -0.000000301 0.000000433 -0.000000054 4 8 -0.000000131 -0.000000023 -0.000000067 5 7 0.000000675 -0.000000009 0.000000418 6 7 0.000000751 -0.000000733 0.000000089 7 7 0.000000820 -0.000000334 0.000000581 8 7 -0.000000185 0.000000072 -0.000000167 9 7 -0.000000616 -0.000001941 -0.000001189 10 6 0.000000869 -0.000000761 0.000000326 11 6 0.000000882 -0.000000121 0.000000512 12 6 0.000000435 0.000000157 0.000000369 13 6 0.000000048 0.000000309 0.000000135 14 6 -0.000000148 0.000000639 0.000000164 15 6 -0.000000549 0.000000816 -0.000000069 16 6 -0.000000177 0.000000451 0.000000021 17 6 -0.000000129 0.000000197 0.000000016 18 6 -0.000000161 -0.000000119 -0.000000085 19 6 -0.000000038 -0.000001941 -0.000000566 20 6 -0.000000219 -0.000000523 -0.000000314 21 6 -0.000000154 -0.000000697 -0.000000390 22 6 -0.000000407 -0.000001018 -0.000000467 23 6 -0.000000461 -0.000001234 -0.000000835 24 6 -0.000000430 -0.000001069 -0.000000940 25 6 -0.000000457 -0.000000681 -0.000000560 26 6 0.000000016 0.000000566 0.000000205 27 6 -0.000000153 0.000000384 0.000000073 28 6 -0.000000124 0.000000576 0.000000131 29 6 -0.000000004 0.000000959 0.000000332 30 6 0.000000155 0.000001110 0.000000560 31 6 0.000000188 0.000000899 0.000000464 32 1 0.000000944 -0.000001072 0.000000224 33 1 0.000000871 0.000000235 0.000000722 34 1 -0.000000148 -0.000000118 -0.000000160 35 1 -0.000000004 0.000000878 0.000000315 36 1 -0.000000057 0.000000175 0.000000023 37 1 0.000000028 -0.000000577 -0.000000180 38 1 -0.000000093 -0.000001270 -0.000000474 39 1 -0.000000564 -0.000001267 -0.000000873 40 1 -0.000000481 -0.000000559 -0.000000546 41 1 -0.000000257 0.000000113 -0.000000133 42 1 -0.000000007 0.000001100 0.000000389 43 1 0.000000295 0.000001390 0.000000702 44 1 0.000000598 0.000000437 0.000000565 45 1 0.000000473 0.000000021 0.000000342 46 1 -0.000000699 0.000000530 -0.000000281 47 1 -0.000000695 0.000000985 -0.000000107 48 1 -0.000000573 0.000000975 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000597 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 0.000000083 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.77D-11 DEPred=-2.03D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.72077227D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34578 0.65422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R47 2.61335 0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 -0.00000 1.79144 A7 1.78795 0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 -0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 -0.00000 0.00000 -0.00000 2.10948 A44 2.24527 -0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 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2.06813 A73 2.07459 0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14046 -0.00000 -0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 -0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 -0.00000 -0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 -0.00000 0.00000 2.12224 A78 2.07928 0.00000 -0.00000 0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 -0.00000 0.00000 2.12251 A80 2.08139 0.00000 -0.00000 0.00000 -0.00000 2.08139 A81 2.07803 -0.00000 -0.00000 0.00000 -0.00000 2.07803 A82 2.05361 0.00000 -0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 -0.00000 0.00000 -0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 -0.00000 0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 -0.00000 -0.00000 -0.00000 3.11347 D3 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D4 -3.11445 -0.00000 -0.00000 -0.00000 -0.00000 -3.11445 D5 1.26882 -0.00000 -0.00000 -0.00000 -0.00001 1.26882 D6 -0.83884 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D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 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 0.000014 0.000004 NO Predicted change in Energy=-3.237682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977892 7.926419 6.673208 2 9 0 -1.990503 10.818689 2.821765 3 9 0 2.366489 9.377837 -0.055841 4 8 0 1.084617 8.418780 4.468689 5 7 0 1.126026 11.196768 5.089682 6 7 0 2.141861 10.917905 5.937916 7 7 0 2.704281 12.620388 4.567918 8 7 0 -0.492100 7.381580 6.489922 9 7 0 3.768873 4.254782 11.990752 10 6 0 3.060116 11.794842 5.586288 11 6 0 1.482617 12.211059 4.283785 12 6 0 -0.101945 10.427918 5.115419 13 6 0 -0.055167 9.191388 4.179111 14 6 0 -1.350969 8.338843 4.373506 15 6 0 -1.368168 7.117340 3.443819 16 6 0 -1.477976 7.879388 5.803048 17 6 0 -2.193717 7.228970 8.033981 18 6 0 -0.874372 7.013039 7.765466 19 6 0 2.985228 4.722745 11.279115 20 6 0 0.121155 6.430269 8.682392 21 6 0 -0.114484 6.371674 10.060247 22 6 0 0.818114 5.810343 10.914304 23 6 0 2.013884 5.302240 10.397597 24 6 0 2.264555 5.362502 9.024187 25 6 0 1.322730 5.923008 8.178267 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178331 9.295789 1.965426 28 6 0 1.282406 9.735488 0.657633 29 6 0 0.319156 10.525750 0.057532 30 6 0 -0.792650 10.886034 0.808270 31 6 0 -0.894023 10.445759 2.114497 32 1 0 4.017919 11.846046 6.084933 33 1 0 0.829195 12.615835 3.524568 34 1 0 0.914571 7.975117 5.322577 35 1 0 -2.207735 8.974006 4.140211 36 1 0 -2.743972 7.003253 8.934608 37 1 0 -1.027642 6.782427 10.475257 38 1 0 0.628720 5.771004 11.980544 39 1 0 3.191971 4.968477 8.625200 40 1 0 1.511665 5.964437 7.112860 41 1 0 1.953730 8.678748 2.398036 42 1 0 0.439322 10.848510 -0.969360 43 1 0 -1.581457 11.502779 0.394741 44 1 0 -0.929543 11.081278 4.840451 45 1 0 -0.240723 10.104597 6.146320 46 1 0 -0.485613 6.499241 3.616774 47 1 0 -2.258771 6.512954 3.627396 48 1 0 -1.376621 7.427132 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916684 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648258 4.234180 4.799412 0.000000 5 N 5.481321 3.872873 5.596755 2.846851 0.000000 6 N 5.975074 5.176550 6.192527 3.085776 1.352474 7 N 7.665030 5.323172 5.657507 4.504072 2.188566 8 N 2.551392 5.245408 7.416440 2.765358 4.374319 9 N 9.342164 12.661975 13.165591 9.006972 10.139062 10 C 7.252836 5.839881 6.177107 4.068098 2.084469 11 C 6.630507 4.017307 5.257446 3.817587 1.343656 12 C 4.117678 2.996698 5.825613 2.421327 1.449036 13 C 4.045119 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875213 2.438756 3.849176 15 C 3.697942 3.804503 5.595099 2.959773 5.056837 16 C 1.734686 4.217846 7.166021 2.939106 4.277234 17 C 1.718449 6.332028 9.531964 4.987428 5.952564 18 C 2.540095 6.337894 8.790239 4.084420 5.353971 19 C 8.187594 11.551848 12.269228 7.978402 9.147606 20 C 3.984893 7.619992 9.491386 4.757913 6.052838 21 C 4.699827 8.700059 10.841010 6.074045 7.037537 22 C 6.072424 9.922754 11.639097 6.958515 7.939434 23 C 6.758344 10.191151 11.225382 6.762272 7.981712 24 C 6.291583 9.292230 9.928758 5.611208 7.128481 25 C 4.977369 7.977301 8.990318 4.477338 6.114785 26 C 5.273272 2.370106 3.620679 2.360342 3.013542 27 C 6.427486 3.618570 2.346055 2.654101 3.657518 28 C 7.590126 4.070470 1.346178 4.036953 4.669353 29 C 7.835446 3.614045 2.349921 4.948086 5.140412 30 C 6.923301 2.343832 3.605760 4.796888 4.701953 31 C 5.609941 1.357046 4.059773 3.683188 3.673736 32 H 8.040579 6.914105 6.821171 4.791936 3.126520 33 H 6.811642 3.416776 5.066283 4.309509 2.133410 34 H 4.120418 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277794 6.220406 3.354960 4.117783 36 H 2.453749 7.245145 10.610544 6.050310 6.880837 37 H 4.423546 8.706001 11.364871 6.574051 7.288972 38 H 6.769141 10.780663 12.684780 7.977877 8.784658 39 H 7.115258 9.734623 9.771610 5.798459 7.453833 40 H 4.919226 7.364946 7.985756 3.632879 5.623100 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991023 6.107768 43 H 7.359316 2.554553 4.506071 5.763337 5.428313 44 H 4.184241 2.295578 6.143225 3.359158 2.073842 45 H 3.537536 3.824176 6.767018 2.722673 2.043851 46 H 4.194053 4.642668 5.468904 2.622215 5.180116 47 H 3.433947 4.388664 6.570146 3.939313 5.960977 48 H 4.592913 3.472678 4.882122 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430868 0.000000 9 N 9.147743 11.234553 7.628361 0.000000 10 C 1.317518 1.358390 5.736870 9.918266 0.000000 11 C 2.200682 1.319373 5.664840 11.310467 2.087643 12 C 2.439519 3.602997 3.364767 10.018036 3.476899 13 C 3.301695 4.418571 2.967518 10.000755 4.296872 14 C 4.615063 5.900380 2.476534 10.045634 5.733450 15 C 5.743267 6.937721 3.180575 10.374656 6.788144 16 C 4.728001 6.441577 1.300600 8.885656 5.997670 17 C 6.066215 8.066683 2.302805 7.749472 7.378425 18 C 5.261709 7.380612 1.381654 6.857168 6.564652 19 C 8.223119 10.367828 6.488265 1.157375 9.079011 20 C 5.635093 7.868864 2.467387 5.383664 6.855800 21 C 6.538572 8.783937 3.729575 4.825820 7.713958 22 C 7.252857 9.497945 4.874486 3.505066 8.320370 23 C 7.172226 9.381744 5.086604 2.591389 8.148447 24 C 6.356306 8.528107 4.254212 3.505784 7.336693 25 C 5.535264 7.732930 2.876031 4.827176 6.649459 26 C 4.024806 4.375997 4.427237 11.338632 4.659342 27 C 4.397764 4.489371 5.188988 11.516502 4.785084 28 C 5.478884 5.063073 6.534933 12.832001 5.629639 29 C 6.168869 5.515424 7.205524 13.915003 6.300047 30 C 5.909791 5.419544 6.682267 13.777840 6.204772 31 C 4.904900 4.867862 5.356779 12.554330 5.432179 32 H 2.098250 2.150949 6.358911 9.621228 1.081043 33 H 3.229598 2.145821 6.159267 12.256638 3.146701 34 H 3.247289 5.034989 1.921901 8.151839 4.388987 35 H 5.092099 6.132450 3.316680 10.937181 6.148049 36 H 6.940895 8.961231 3.345228 7.701380 8.237597 37 H 6.909080 9.105256 4.065548 5.629589 8.107779 38 H 8.080441 10.303836 5.830705 3.487061 9.115087 39 H 6.612104 8.674741 4.894370 3.488426 7.473395 40 H 5.129764 7.225008 2.532078 5.640190 6.222680 41 H 4.192847 4.561605 4.940471 10.718508 4.593374 42 H 7.114346 6.239474 8.278166 14.917361 7.123245 43 H 6.703131 6.085393 7.437890 14.684242 6.970055 44 H 3.265677 3.955732 4.074295 10.945455 4.121022 45 H 2.526185 4.182536 2.756098 9.189918 3.750481 46 H 5.640559 6.967678 3.005585 9.657213 6.670425 47 H 6.641359 7.925731 3.474146 10.553556 7.747655 48 H 6.090944 6.952286 4.187145 11.338870 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976794 2.526441 1.506924 2.481680 17 C 7.238827 4.809032 4.825402 3.916774 4.665145 18 C 6.685575 4.390990 4.275306 3.672913 4.351016 19 C 10.356994 8.948228 8.923162 8.919989 9.277823 20 C 7.390457 5.362301 5.285301 4.937236 5.489334 21 C 8.367596 6.395671 6.522428 6.143100 6.775313 22 C 9.239833 7.469644 7.586627 7.340318 7.892795 23 C 9.240819 7.658376 7.620762 7.538758 7.942789 24 C 8.365738 6.821820 6.596684 6.599958 6.885974 25 C 7.398118 5.630715 5.345480 5.240337 5.575155 26 C 3.312828 2.515549 1.525465 2.537308 2.998126 27 C 3.737136 3.583752 2.536301 3.621043 3.662778 28 C 4.395170 4.718871 3.806042 4.763717 4.652212 29 C 4.696288 5.076329 4.348339 5.118546 5.092274 30 C 4.360245 4.386168 3.844252 4.417104 4.634694 31 C 3.670220 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222011 6.637350 7.638460 33 H 1.080377 2.860910 3.596854 4.875087 5.921855 34 H 4.398292 2.663166 1.930602 2.483084 3.078378 35 H 4.910990 2.738475 2.163866 1.091745 2.153379 36 H 8.161829 5.770169 5.884926 4.952566 5.661680 37 H 8.608470 6.547853 6.811038 6.305421 7.047640 38 H 10.071919 8.327704 8.545705 8.269219 8.869940 39 H 8.615380 7.278320 6.938631 7.076339 7.229051 40 H 6.857462 5.149385 4.634119 4.619148 4.804631 41 H 4.031777 3.830087 2.733258 3.865107 3.816630 42 H 5.526349 6.123267 5.431144 6.168451 6.055147 43 H 5.001487 5.062517 4.689728 5.088633 5.345507 44 H 2.721176 1.089682 2.184854 2.813644 4.225610 45 H 3.297896 1.089290 2.176762 2.737408 4.183102 46 H 6.078133 4.222279 2.783732 2.169243 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289556 6.767929 27 C 4.877449 7.243605 6.562393 10.531971 7.378784 28 C 6.126999 8.530919 7.911050 11.867733 8.756126 29 C 6.576007 8.989273 8.554291 12.911496 9.549889 30 C 5.870042 8.218759 7.962998 12.723878 9.093441 31 C 4.531299 6.861285 6.611914 11.480056 7.764792 32 H 6.783709 7.981266 7.079312 8.876227 7.159763 33 H 5.740074 7.647949 7.230400 11.273080 8.084905 34 H 2.442192 4.191647 3.177045 7.095483 3.782118 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686752 4.590302 2.148011 41 H 4.899969 7.146122 6.291427 9.776886 6.921497 42 H 7.639190 10.054557 9.629840 13.929529 10.619717 43 H 6.510719 8.774867 8.659406 13.612240 9.864806 44 H 3.388138 5.161110 5.010921 9.859654 6.123428 45 H 2.569083 3.955589 3.546953 8.106582 4.479208 46 H 2.769365 4.791852 4.198424 8.597333 5.102295 47 H 2.685190 4.464852 4.392069 9.447389 5.587832 48 H 3.436919 5.698823 5.407268 10.257783 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071570 9.026778 7.926118 6.719308 27 C 8.703330 9.610438 9.367396 8.153327 7.070778 28 C 10.083437 10.991890 10.726400 9.491410 8.431879 29 C 10.839682 11.847089 11.707865 10.528276 9.388223 30 C 10.316900 11.423183 11.445985 10.361331 9.133636 31 C 8.963303 10.092329 10.174550 9.141112 7.882803 32 H 7.927713 8.366080 8.089292 7.331429 6.835823 33 H 9.088189 10.046046 10.105973 9.215037 8.166666 34 H 5.106418 5.996913 5.840256 4.727592 3.540157 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683168 7.416196 6.434542 42 H 11.916417 12.913097 12.745512 11.545507 10.426891 43 H 11.040936 12.199302 12.305702 11.267748 10.007569 44 H 7.077498 8.229749 8.540663 7.772407 6.543815 45 H 5.410128 6.503494 6.798474 6.086543 4.904986 46 H 6.455413 7.445014 7.325289 6.172173 4.940584 47 H 6.782293 7.941027 8.096730 7.135080 5.821135 48 H 7.837368 8.942396 8.944937 7.837956 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628182 5.615818 6.433745 7.193996 7.204607 33 H 3.163586 3.684498 4.089146 4.080310 3.605672 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308990 8.319236 9.601310 10.029617 9.215260 37 H 8.331973 9.143332 10.509169 11.151471 10.504543 38 H 10.046896 10.631499 12.014689 12.839846 12.369459 39 H 8.150179 8.193471 9.479080 10.608547 10.582961 40 H 5.905593 6.140447 7.479528 8.485593 8.323450 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039225 45 H 3.460954 4.488626 5.708051 6.128961 5.423102 46 H 3.319658 3.649156 4.728182 5.434025 5.217846 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194740 3.927613 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469338 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019566 4.977589 0.000000 35 H 2.827616 7.126663 4.781724 3.484905 0.000000 36 H 7.860476 8.791841 8.575380 5.232229 5.211302 37 H 9.129083 8.388853 9.262211 5.634253 6.806500 38 H 11.023201 9.118719 10.880966 7.019141 8.931714 39 H 9.438497 7.378083 9.491114 5.013357 8.081845 40 H 7.131143 6.475436 7.588326 2.757619 5.632768 41 H 3.363394 5.280706 4.246682 3.182434 4.521078 42 H 3.383813 7.972733 4.844670 6.933305 6.052139 43 H 2.132467 7.990564 4.104382 6.554245 4.562396 44 H 2.799281 5.158584 2.679472 3.644372 2.562169 45 H 4.098632 4.601353 3.784789 2.558895 3.028505 46 H 4.242480 7.413632 6.256991 2.654899 3.060090 47 H 4.429261 8.595242 6.840414 3.883511 2.514430 48 H 3.070034 7.888273 5.749651 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816240 10.101241 7.353701 5.458247 42 H 11.090895 12.233734 13.911037 11.584794 9.504018 43 H 9.722474 11.144740 13.113693 11.542234 9.239792 44 H 6.056779 7.088073 9.033722 8.287192 6.107815 45 H 4.864066 5.513234 7.319435 6.656423 4.598476 46 H 5.799446 6.885693 8.469044 6.399390 4.061742 47 H 5.351852 6.962865 8.869226 7.554736 5.163866 48 H 6.691996 8.110932 9.929675 8.105615 5.719797 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770218 0.000000 46 H 3.490841 6.387822 6.051261 4.763352 4.411027 47 H 4.893583 6.870729 5.983909 4.909983 4.828808 48 H 3.557778 5.132189 4.545766 4.418208 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596150106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000014 0.000000632 0.000000176 2 9 0.000000321 0.000001052 0.000000636 3 9 -0.000000332 0.000000456 -0.000000028 4 8 -0.000000139 -0.000000004 -0.000000034 5 7 0.000000548 -0.000000102 0.000000507 6 7 0.000000692 -0.000000522 0.000000168 7 7 0.000000971 -0.000000390 0.000000608 8 7 -0.000000177 -0.000000049 -0.000000076 9 7 -0.000000484 -0.000002032 -0.000001075 10 6 0.000000855 -0.000000760 0.000000335 11 6 0.000000956 -0.000000224 0.000000385 12 6 0.000000433 0.000000138 0.000000385 13 6 0.000000113 0.000000429 0.000000131 14 6 -0.000000158 0.000000565 0.000000145 15 6 -0.000000523 0.000000811 -0.000000086 16 6 -0.000000249 0.000000502 0.000000056 17 6 -0.000000104 0.000000209 0.000000053 18 6 -0.000000135 -0.000000060 -0.000000235 19 6 -0.000000439 -0.000001691 -0.000000931 20 6 -0.000000240 -0.000000515 -0.000000330 21 6 -0.000000103 -0.000000672 -0.000000334 22 6 -0.000000116 -0.000001103 -0.000000532 23 6 -0.000000402 -0.000001283 -0.000000715 24 6 -0.000000495 -0.000001124 -0.000000714 25 6 -0.000000410 -0.000000763 -0.000000548 26 6 0.000000018 0.000000516 0.000000223 27 6 -0.000000151 0.000000400 0.000000050 28 6 -0.000000111 0.000000578 0.000000120 29 6 0.000000006 0.000000951 0.000000346 30 6 0.000000171 0.000001106 0.000000500 31 6 0.000000213 0.000000886 0.000000487 32 1 0.000000906 -0.000001047 0.000000225 33 1 0.000000855 0.000000222 0.000000635 34 1 -0.000000154 -0.000000123 -0.000000158 35 1 -0.000000027 0.000000886 0.000000301 36 1 -0.000000055 0.000000174 0.000000029 37 1 0.000000015 -0.000000511 -0.000000176 38 1 -0.000000088 -0.000001213 -0.000000517 39 1 -0.000000620 -0.000001298 -0.000000889 40 1 -0.000000514 -0.000000588 -0.000000567 41 1 -0.000000253 0.000000128 -0.000000128 42 1 -0.000000012 0.000001099 0.000000400 43 1 0.000000283 0.000001384 0.000000699 44 1 0.000000595 0.000000444 0.000000570 45 1 0.000000501 0.000000010 0.000000318 46 1 -0.000000708 0.000000534 -0.000000282 47 1 -0.000000697 0.000000987 -0.000000104 48 1 -0.000000569 0.000000976 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 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= 3.18D-11 DEPred=-3.24D-11 R=-9.83D-01 Trust test=-9.83D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.72749292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77037 0.22963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.549808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926422 6.673209 2 9 0 -1.990504 10.818688 2.821764 3 9 0 2.366489 9.377837 -0.055842 4 8 0 1.084617 8.418783 4.468690 5 7 0 1.126025 11.196769 5.089683 6 7 0 2.141856 10.917906 5.937921 7 7 0 2.704283 12.620387 4.567923 8 7 0 -0.492100 7.381580 6.489921 9 7 0 3.768874 4.254779 11.990749 10 6 0 3.060113 11.794843 5.586296 11 6 0 1.482620 12.211057 4.283785 12 6 0 -0.101947 10.427920 5.115418 13 6 0 -0.055168 9.191389 4.179111 14 6 0 -1.350969 8.338843 4.373506 15 6 0 -1.368166 7.117339 3.443820 16 6 0 -1.477976 7.879389 5.803048 17 6 0 -2.193717 7.228972 8.033982 18 6 0 -0.874372 7.013041 7.765466 19 6 0 2.985228 4.722743 11.279113 20 6 0 0.121155 6.430270 8.682392 21 6 0 -0.114482 6.371677 10.060247 22 6 0 0.818116 5.810346 10.914304 23 6 0 2.013884 5.302239 10.397596 24 6 0 2.264553 5.362499 9.024185 25 6 0 1.322729 5.923005 8.178266 26 6 0 0.069153 9.649633 2.729421 27 6 0 1.178331 9.295789 1.965426 28 6 0 1.282406 9.735487 0.657632 29 6 0 0.319155 10.525748 0.057531 30 6 0 -0.792652 10.886032 0.808269 31 6 0 -0.894024 10.445758 2.114496 32 1 0 4.017914 11.846047 6.084944 33 1 0 0.829202 12.615831 3.524564 34 1 0 0.914571 7.975119 5.322578 35 1 0 -2.207735 8.974005 4.140209 36 1 0 -2.743971 7.003256 8.934609 37 1 0 -1.027638 6.782433 10.475257 38 1 0 0.628724 5.771008 11.980543 39 1 0 3.191969 4.968471 8.625197 40 1 0 1.511662 5.964433 7.112858 41 1 0 1.953731 8.678749 2.398037 42 1 0 0.439321 10.848508 -0.969361 43 1 0 -1.581459 11.502776 0.394739 44 1 0 -0.929544 11.081280 4.840448 45 1 0 -0.240728 10.104599 6.146318 46 1 0 -0.485611 6.499241 3.616776 47 1 0 -2.258768 6.512952 3.627396 48 1 0 -1.376618 7.427131 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916682 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481318 3.872875 5.596757 2.846849 0.000000 6 N 5.975068 5.176552 6.192533 3.085776 1.352474 7 N 7.665027 5.323177 5.657510 4.504069 2.188566 8 N 2.551392 5.245408 7.416440 2.765358 4.374318 9 N 9.342164 12.661975 13.165590 9.006971 10.139062 10 C 7.252831 5.839885 6.177115 4.068096 2.084469 11 C 6.630506 4.017311 5.257444 3.817583 1.343656 12 C 4.117677 2.996698 5.825613 2.421327 1.449036 13 C 4.045118 2.869846 4.882008 1.407085 2.499181 14 C 2.847034 2.994418 5.875212 2.438756 3.849175 15 C 3.697943 3.804503 5.595098 2.959773 5.056837 16 C 1.734686 4.217845 7.166021 2.939106 4.277233 17 C 1.718449 6.332027 9.531964 4.987427 5.952561 18 C 2.540095 6.337894 8.790239 4.084420 5.353969 19 C 8.187594 11.551849 12.269227 7.978402 9.147605 20 C 3.984893 7.619992 9.491385 4.757912 6.052836 21 C 4.699827 8.700058 10.841009 6.074043 7.037533 22 C 6.072424 9.922754 11.639096 6.958513 7.939431 23 C 6.758344 10.191151 11.225381 6.762271 7.981711 24 C 6.291583 9.292230 9.928757 5.611208 7.128482 25 C 4.977369 7.977301 8.990318 4.477338 6.114787 26 C 5.273271 2.370106 3.620679 2.360342 3.013543 27 C 6.427486 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140415 30 C 6.923300 2.343832 3.605760 4.796888 4.701955 31 C 5.609940 1.357046 4.059773 3.683189 3.673738 32 H 8.040572 6.914109 6.821182 4.791936 3.126520 33 H 6.811643 3.416781 5.066276 4.309504 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236971 35 H 2.847219 2.277794 6.220406 3.354960 4.117783 36 H 2.453749 7.245144 10.610544 6.050309 6.880834 37 H 4.423547 8.705999 11.364870 6.574049 7.288966 38 H 6.769141 10.780662 12.684779 7.977875 8.784654 39 H 7.115258 9.734624 9.771610 5.798460 7.453836 40 H 4.919225 7.364947 7.985757 3.632881 5.623103 41 H 6.569931 4.507313 2.584688 2.260651 3.777629 42 H 8.867063 4.503062 2.590631 5.991024 6.107771 43 H 7.359315 2.554553 4.506071 5.763337 5.428315 44 H 4.184241 2.295577 6.143224 3.359158 2.073842 45 H 3.537532 3.824174 6.767019 2.722674 2.043851 46 H 4.194054 4.642668 5.468904 2.622216 5.180115 47 H 3.433949 4.388663 6.570145 3.939314 5.960977 48 H 4.592914 3.472678 4.882121 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430866 0.000000 9 N 9.147741 11.234549 7.628361 0.000000 10 C 1.317518 1.358390 5.736867 9.918262 0.000000 11 C 2.200682 1.319373 5.664839 11.310464 2.087643 12 C 2.439519 3.602997 3.364768 10.018039 3.476899 13 C 3.301695 4.418571 2.967518 10.000755 4.296873 14 C 4.615062 5.900380 2.476534 10.045634 5.733449 15 C 5.743266 6.937721 3.180573 10.374653 6.788144 16 C 4.727998 6.441575 1.300600 8.885655 5.997668 17 C 6.066209 8.066679 2.302805 7.749472 7.378419 18 C 5.261704 7.380609 1.381654 6.857168 6.564647 19 C 8.223116 10.367824 6.488265 1.157375 9.079007 20 C 5.635089 7.868860 2.467387 5.383664 6.855795 21 C 6.538565 8.783931 3.729575 4.825820 7.713949 22 C 7.252851 9.497939 4.874485 3.505066 8.320362 23 C 7.172224 9.381739 5.086604 2.591389 8.148442 24 C 6.356306 8.528105 4.254212 3.505784 7.336691 25 C 5.535264 7.732929 2.876031 4.827176 6.649458 26 C 4.024809 4.376000 4.427237 11.338632 4.659346 27 C 4.397769 4.489373 5.188988 11.516501 4.785089 28 C 5.478889 5.063077 6.534933 12.832000 5.629647 29 C 6.168875 5.515431 7.205524 13.915003 6.300055 30 C 5.909796 5.419551 6.682266 13.777840 6.204778 31 C 4.904903 4.867866 5.356778 12.554330 5.432184 32 H 2.098250 2.150949 6.358907 9.621221 1.081043 33 H 3.229598 2.145821 6.159267 12.256637 3.146701 34 H 3.247287 5.034986 1.921901 8.151839 4.388985 35 H 5.092099 6.132452 3.316680 10.937181 6.148050 36 H 6.940888 8.961227 3.345228 7.701380 8.237590 37 H 6.909070 9.105248 4.065548 5.629589 8.107768 38 H 8.080434 10.303829 5.830705 3.487061 9.115078 39 H 6.612107 8.674741 4.894370 3.488426 7.473396 40 H 5.129768 7.225009 2.532078 5.640190 6.222682 41 H 4.192851 4.561605 4.940471 10.718507 4.593378 42 H 7.114351 6.239481 8.278166 14.917360 7.123254 43 H 6.703135 6.085400 7.437890 14.684242 6.970061 44 H 3.265676 3.955732 4.074298 10.945458 4.121023 45 H 2.526184 4.182536 2.756099 9.189922 3.750480 46 H 5.640558 6.967677 3.005583 9.657208 6.670425 47 H 6.641358 7.925731 3.474144 10.553553 7.747654 48 H 6.090944 6.952287 4.187144 11.338866 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390301 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897328 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976794 2.526440 1.506924 2.481680 17 C 7.238826 4.809031 4.825402 3.916774 4.665146 18 C 6.685573 4.390990 4.275306 3.672913 4.351015 19 C 10.356992 8.948230 8.923163 8.919988 9.277820 20 C 7.390455 5.362302 5.285301 4.937236 5.489333 21 C 8.367593 6.395670 6.522427 6.143099 6.775312 22 C 9.239830 7.469644 7.586627 7.340318 7.892794 23 C 9.240817 7.658378 7.620763 7.538757 7.942786 24 C 8.365737 6.821823 6.596685 6.599958 6.885970 25 C 7.398117 5.630719 5.345481 5.240337 5.575152 26 C 3.312828 2.515548 1.525465 2.537307 2.998126 27 C 3.737134 3.583753 2.536301 3.621043 3.662777 28 C 4.395170 4.718872 3.806042 4.763716 4.652211 29 C 4.696290 5.076329 4.348339 5.118545 5.092274 30 C 4.360248 4.386168 3.844252 4.417103 4.634694 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596852 4.875088 5.921854 34 H 4.398289 2.663167 1.930602 2.483083 3.078377 35 H 4.910992 2.738475 2.163866 1.091745 2.153379 36 H 8.161828 5.770168 5.884926 4.952566 5.661680 37 H 8.608466 6.547851 6.811037 6.305420 7.047640 38 H 10.071915 8.327704 8.545704 8.269219 8.869939 39 H 8.615381 7.278325 6.938632 7.076338 7.229047 40 H 6.857464 5.149390 4.634120 4.619148 4.804627 41 H 4.031773 3.830088 2.733258 3.865107 3.816629 42 H 5.526351 6.123267 5.431144 6.168451 6.055146 43 H 5.001491 5.062517 4.689727 5.088633 5.345507 44 H 2.721177 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078131 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762257 10.289556 6.767928 27 C 4.877449 7.243605 6.562393 10.531970 7.378784 28 C 6.126999 8.530919 7.911050 11.867732 8.756125 29 C 6.576007 8.989273 8.554290 12.911495 9.549888 30 C 5.870042 8.218759 7.962997 12.723878 9.093441 31 C 4.531299 6.861285 6.611913 11.480056 7.764791 32 H 6.783705 7.981258 7.079306 8.876220 7.159756 33 H 5.740074 7.647950 7.230400 11.273079 8.084905 34 H 2.442191 4.191646 3.177045 7.095483 3.782118 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022109 2.686751 4.590302 2.148011 41 H 4.899969 7.146122 6.291427 9.776885 6.921496 42 H 7.639190 10.054557 9.629839 13.929528 10.619717 43 H 6.510718 8.774867 8.659406 13.612239 9.864806 44 H 3.388139 5.161111 5.010923 9.859658 6.123431 45 H 2.569081 3.955587 3.546953 8.106586 4.479210 46 H 2.769365 4.791852 4.198423 8.597329 5.102292 47 H 2.685190 4.464853 4.392068 9.447386 5.587830 48 H 3.436919 5.698823 5.407267 10.257780 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032417 9.071569 9.026778 7.926118 6.719309 27 C 8.703329 9.610437 9.367395 8.153327 7.070778 28 C 10.083436 10.991889 10.726400 9.491409 8.431879 29 C 10.839681 11.847088 11.707865 10.528276 9.388223 30 C 10.316899 11.423183 11.445985 10.361332 9.133637 31 C 8.963302 10.092328 10.174550 9.141112 7.882803 32 H 7.927702 8.366069 8.089285 7.331426 6.835821 33 H 9.088188 10.046045 10.105972 9.215036 8.166666 34 H 5.106416 5.996911 5.840255 4.727593 3.540158 35 H 6.797108 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264959 9.057823 8.683167 7.416196 6.434542 42 H 11.916416 12.913096 12.745511 11.545507 10.426891 43 H 11.040935 12.199302 12.305702 11.267748 10.007569 44 H 7.077500 8.229751 8.540667 7.772412 6.543819 45 H 5.410128 6.503495 6.798478 6.086548 4.904991 46 H 6.455411 7.445011 7.325285 6.172168 4.940580 47 H 6.782293 7.941026 8.096727 7.135076 5.821131 48 H 7.837367 8.942394 8.944934 7.837952 6.554835 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628187 5.615825 6.433754 7.194006 7.204615 33 H 3.163583 3.684492 4.089141 4.080308 3.605672 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308990 8.319236 9.601310 10.029616 9.215259 37 H 8.331972 9.143330 10.509167 11.151470 10.504542 38 H 10.046895 10.631497 12.014688 12.839844 12.369458 39 H 8.150179 8.193471 9.479081 10.608548 10.582962 40 H 5.905594 6.140448 7.479529 8.485594 8.323451 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649156 4.728182 5.434025 5.217846 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672064 3.194739 3.927612 4.237055 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109183 4.161250 0.000000 34 H 4.434734 5.019564 4.977585 0.000000 35 H 2.827616 7.126663 4.781726 3.484905 0.000000 36 H 7.860475 8.791832 8.575381 5.232228 5.211302 37 H 9.129082 8.388840 9.262210 5.634250 6.806501 38 H 11.023200 9.118706 10.880964 7.019139 8.931715 39 H 9.438497 7.378084 9.491114 5.013359 8.081845 40 H 7.131144 6.475437 7.588327 2.757622 5.632768 41 H 3.363394 5.280712 4.246674 3.182435 4.521077 42 H 3.383813 7.972744 4.844667 6.933306 6.052138 43 H 2.132467 7.990572 4.104385 6.554245 4.562395 44 H 2.799279 5.158583 2.679475 3.644372 2.562170 45 H 4.098631 4.601352 3.784790 2.558896 3.028504 46 H 4.242480 7.413631 6.256989 2.654898 3.060090 47 H 4.429261 8.595242 6.840414 3.883510 2.514430 48 H 3.070034 7.888275 5.749650 3.755767 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816239 10.101239 7.353701 5.458248 42 H 11.090894 12.233733 13.911035 11.584794 9.504018 43 H 9.722474 11.144739 13.113692 11.542235 9.239792 44 H 6.056780 7.088074 9.033724 8.287197 6.107820 45 H 4.864064 5.513232 7.319436 6.656429 4.598482 46 H 5.799446 6.885692 8.469042 6.399385 4.061737 47 H 5.351853 6.962866 8.869225 7.554731 5.163861 48 H 6.691997 8.110932 9.929674 8.105611 5.719793 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973429 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387822 6.051261 4.763353 4.411027 47 H 4.893582 6.870728 5.983909 4.909985 4.828807 48 H 3.557776 5.132189 4.545766 4.418208 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596784610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 760. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 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 -0.000000062 0.000000644 0.000000189 2 9 0.000000303 0.000001081 0.000000615 3 9 -0.000000318 0.000000447 -0.000000038 4 8 -0.000000157 -0.000000008 -0.000000111 5 7 0.000000690 -0.000000331 0.000000388 6 7 0.000000600 -0.000000439 0.000000242 7 7 0.000001144 -0.000000524 0.000000456 8 7 -0.000000186 0.000000033 -0.000000028 9 7 -0.000000474 -0.000002029 -0.000001058 10 6 0.000000814 -0.000000744 0.000000274 11 6 0.000000735 0.000000056 0.000000695 12 6 0.000000488 0.000000155 0.000000368 13 6 0.000000086 0.000000408 0.000000148 14 6 -0.000000145 0.000000593 0.000000121 15 6 -0.000000542 0.000000784 -0.000000088 16 6 -0.000000173 0.000000389 0.000000072 17 6 -0.000000060 0.000000196 0.000000028 18 6 -0.000000139 -0.000000098 -0.000000247 19 6 -0.000000451 -0.000001692 -0.000000951 20 6 -0.000000249 -0.000000501 -0.000000364 21 6 -0.000000107 -0.000000708 -0.000000343 22 6 -0.000000140 -0.000001108 -0.000000524 23 6 -0.000000386 -0.000001285 -0.000000708 24 6 -0.000000483 -0.000001111 -0.000000719 25 6 -0.000000417 -0.000000723 -0.000000539 26 6 0.000000071 0.000000497 0.000000240 27 6 -0.000000164 0.000000398 0.000000059 28 6 -0.000000131 0.000000583 0.000000136 29 6 0.000000020 0.000000950 0.000000350 30 6 0.000000164 0.000001123 0.000000496 31 6 0.000000209 0.000000880 0.000000473 32 1 0.000000907 -0.000001067 0.000000208 33 1 0.000000836 0.000000243 0.000000643 34 1 -0.000000156 -0.000000125 -0.000000160 35 1 -0.000000019 0.000000888 0.000000318 36 1 -0.000000066 0.000000184 0.000000028 37 1 0.000000009 -0.000000529 -0.000000175 38 1 -0.000000095 -0.000001226 -0.000000522 39 1 -0.000000612 -0.000001282 -0.000000888 40 1 -0.000000504 -0.000000583 -0.000000554 41 1 -0.000000251 0.000000116 -0.000000128 42 1 -0.000000010 0.000001102 0.000000400 43 1 0.000000286 0.000001390 0.000000702 44 1 0.000000618 0.000000433 0.000000588 45 1 0.000000494 0.000000035 0.000000319 46 1 -0.000000706 0.000000538 -0.000000280 47 1 -0.000000698 0.000000986 -0.000000105 48 1 -0.000000573 0.000000981 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000033 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-11 DEPred=-2.55D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.30214177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 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2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 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0.00000 -0.00000 -0.00000 3.14094 D85 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D87 -3.11759 0.00000 0.00000 -0.00000 -0.00000 -3.11759 D88 0.01497 0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00604 -0.00000 0.00000 -0.00000 -0.00000 0.00604 D92 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 0.00000 0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.337615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977897 7.926403 6.673202 2 9 0 -1.990497 10.818698 2.821773 3 9 0 2.366482 9.377835 -0.055846 4 8 0 1.084615 8.418769 4.468683 5 7 0 1.126036 11.196759 5.089680 6 7 0 2.141881 10.917885 5.937897 7 7 0 2.704284 12.620387 4.567915 8 7 0 -0.492102 7.381580 6.489922 9 7 0 3.768876 4.254807 11.990764 10 6 0 3.060131 11.794827 5.586270 11 6 0 1.482615 12.211062 4.283794 12 6 0 -0.101936 10.427911 5.115423 13 6 0 -0.055166 9.191383 4.179110 14 6 0 -1.350971 8.338843 4.373506 15 6 0 -1.368177 7.117343 3.443815 16 6 0 -1.477979 7.879384 5.803047 17 6 0 -2.193723 7.228955 8.033975 18 6 0 -0.874376 7.013033 7.765464 19 6 0 2.985229 4.722764 11.279124 20 6 0 0.121152 6.430269 8.682393 21 6 0 -0.114496 6.371660 10.060246 22 6 0 0.818103 5.810335 10.914306 23 6 0 2.013884 5.302252 10.397604 24 6 0 2.264564 5.362529 9.024196 25 6 0 1.322738 5.923028 8.178273 26 6 0 0.069153 9.649632 2.729423 27 6 0 1.178328 9.295785 1.965423 28 6 0 1.282402 9.735488 0.657631 29 6 0 0.319155 10.525756 0.057535 30 6 0 -0.792648 10.886042 0.808276 31 6 0 -0.894020 10.445764 2.114502 32 1 0 4.017941 11.846024 6.084902 33 1 0 0.829184 12.615848 3.524590 34 1 0 0.914571 7.975108 5.322573 35 1 0 -2.207735 8.974011 4.140214 36 1 0 -2.743979 7.003233 8.934600 37 1 0 -1.027662 6.782397 10.475252 38 1 0 0.628702 5.770985 11.980543 39 1 0 3.191989 4.968519 8.625213 40 1 0 1.511681 5.964468 7.112867 41 1 0 1.953726 8.678739 2.398030 42 1 0 0.439320 10.848519 -0.969356 43 1 0 -1.581453 11.502793 0.394751 44 1 0 -0.929535 11.081273 4.840461 45 1 0 -0.240710 10.104586 6.146323 46 1 0 -0.485625 6.499240 3.616766 47 1 0 -2.258782 6.512960 3.627392 48 1 0 -1.376632 7.427139 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916689 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648262 4.234181 4.799412 0.000000 5 N 5.481335 3.872868 5.596752 2.846855 0.000000 6 N 5.975095 5.176545 6.192509 3.085771 1.352474 7 N 7.665044 5.323163 5.657510 4.504083 2.188566 8 N 2.551392 5.245406 7.416442 2.765358 4.374316 9 N 9.342164 12.661968 13.165597 9.006972 10.139047 10 C 7.252855 5.839873 6.177093 4.068099 2.084469 11 C 6.630516 4.017299 5.257459 3.817601 1.343657 12 C 4.117690 2.996699 5.825613 2.421328 1.449036 13 C 4.045123 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875212 2.438756 3.849176 15 C 3.697934 3.804503 5.595099 2.959773 5.056838 16 C 1.734686 4.217847 7.166021 2.939107 4.277237 17 C 1.718449 6.332030 9.531966 4.987431 5.952574 18 C 2.540095 6.337893 8.790241 4.084422 5.353973 19 C 8.187594 11.551842 12.269233 7.978402 9.147592 20 C 3.984893 7.619989 9.491389 4.757914 6.052834 21 C 4.699826 8.700058 10.841017 6.074052 7.037544 22 C 6.072423 9.922752 11.639105 6.958521 7.939436 23 C 6.758344 10.191146 11.225387 6.762272 7.981700 24 C 6.291584 9.292221 9.928758 5.611202 7.128458 25 C 4.977371 7.977293 8.990318 4.477331 6.114764 26 C 5.273275 2.370106 3.620679 2.360342 3.013539 27 C 6.427488 3.618570 2.346055 2.654100 3.657516 28 C 7.590127 4.070470 1.346178 4.036952 4.669350 29 C 7.835447 3.614045 2.349921 4.948085 5.140407 30 C 6.923303 2.343832 3.605760 4.796888 4.701948 31 C 5.609944 1.357046 4.059773 3.683188 3.673732 32 H 8.040601 6.914097 6.821148 4.791935 3.126520 33 H 6.811646 3.416768 5.066315 4.309528 2.133411 34 H 4.120422 4.772779 5.744831 0.977179 3.236972 35 H 2.847220 2.277794 6.220406 3.354960 4.117781 36 H 2.453749 7.245147 10.610545 6.050314 6.880849 37 H 4.423545 8.706004 11.364882 6.574063 7.288991 38 H 6.769140 10.780662 12.684791 7.977886 8.784666 39 H 7.115260 9.734612 9.771607 5.798447 7.453799 40 H 4.919228 7.364936 7.985751 3.632863 5.623067 41 H 6.569932 4.507313 2.584688 2.260650 3.777628 42 H 8.867064 4.503062 2.590631 5.991023 6.107763 43 H 7.359318 2.554553 4.506071 5.763336 5.428307 44 H 4.184248 2.295579 6.143228 3.359159 2.073841 45 H 3.537552 3.824178 6.767017 2.722672 2.043852 46 H 4.194045 4.642668 5.468904 2.622214 5.180117 47 H 3.433934 4.388664 6.570146 3.939313 5.960977 48 H 4.592905 3.472678 4.882122 3.366123 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430870 0.000000 9 N 9.147727 11.234544 7.628362 0.000000 10 C 1.317518 1.358390 5.736872 9.918254 0.000000 11 C 2.200682 1.319373 5.664840 11.310455 2.087643 12 C 2.439519 3.602997 3.364760 10.018019 3.476899 13 C 3.301690 4.418574 2.967516 10.000751 4.296871 14 C 4.615062 5.900382 2.476535 10.045636 5.733450 15 C 5.743263 6.937725 3.180581 10.374669 6.788143 16 C 4.728007 6.441582 1.300600 8.885656 5.997677 17 C 6.066235 8.066696 2.302805 7.749472 7.378444 18 C 5.261717 7.380619 1.381654 6.857168 6.564662 19 C 8.223105 10.367821 6.488266 1.157375 9.079002 20 C 5.635095 7.868866 2.467387 5.383664 6.855805 21 C 6.538590 8.783951 3.729576 4.825820 7.713978 22 C 7.252868 9.497955 4.874487 3.505066 8.320385 23 C 7.172217 9.381739 5.086605 2.591389 8.148442 24 C 6.356278 8.528089 4.254212 3.505784 7.336670 25 C 5.535239 7.732915 2.876030 4.827177 6.649439 26 C 4.024795 4.375997 4.427236 11.338630 4.659333 27 C 4.397749 4.489374 5.188989 11.516504 4.785073 28 C 5.478867 5.063073 6.534934 12.832004 5.629625 29 C 6.168854 5.515419 7.205524 13.915004 6.300032 30 C 5.909779 5.419536 6.682266 13.777838 6.204758 31 C 4.904890 4.867855 5.356777 12.554326 5.432169 32 H 2.098250 2.150949 6.358914 9.621217 1.081043 33 H 3.229598 2.145821 6.159266 12.256627 3.146701 34 H 3.247283 5.034997 1.921902 8.151838 4.388988 35 H 5.092099 6.132448 3.316679 10.937179 6.148048 36 H 6.940919 8.961246 3.345228 7.701381 8.237620 37 H 6.909113 9.105283 4.065550 5.629589 8.107815 38 H 8.080462 10.303854 5.830706 3.487061 9.115112 39 H 6.612060 8.674710 4.894370 3.488426 7.473355 40 H 5.129722 7.224980 2.532077 5.640190 6.222643 41 H 4.192832 4.561614 4.940473 10.718512 4.593366 42 H 7.114329 6.239467 8.278167 14.917362 7.123229 43 H 6.703120 6.085381 7.437889 14.684238 6.970040 44 H 3.265679 3.955729 4.074285 10.945435 4.121022 45 H 2.526190 4.182537 2.756088 9.189896 3.750484 46 H 5.640555 6.967685 3.005593 9.657230 6.670425 47 H 6.641358 7.925734 3.474153 10.553573 7.747655 48 H 6.090937 6.952288 4.187151 11.338884 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390309 1.551730 0.000000 14 C 4.799098 2.544549 1.563242 0.000000 15 C 5.897335 3.918864 2.562479 1.535149 0.000000 16 C 5.462296 2.976795 2.526441 1.506924 2.481680 17 C 7.238834 4.809037 4.825405 3.916774 4.665143 18 C 6.685577 4.390987 4.275306 3.672914 4.351020 19 C 10.356984 8.948212 8.923158 8.919990 9.277835 20 C 7.390455 5.362292 5.285299 4.937237 5.489341 21 C 8.367603 6.395671 6.522432 6.143102 6.775317 22 C 9.239836 7.469640 7.586629 7.340320 7.892802 23 C 9.240811 7.658362 7.620759 7.538759 7.942800 24 C 8.365720 6.821798 6.596676 6.599960 6.885989 25 C 7.398102 5.630695 5.345472 5.240338 5.575169 26 C 3.312834 2.515549 1.525465 2.537308 2.998127 27 C 3.737148 3.583752 2.536300 3.621043 3.662778 28 C 4.395180 4.718872 3.806042 4.763717 4.652212 29 C 4.696292 5.076329 4.348339 5.118546 5.092275 30 C 4.360243 4.386169 3.844252 4.417104 4.634694 31 C 3.670218 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222007 6.637350 7.638457 33 H 1.080377 2.860910 3.596864 4.875090 5.921865 34 H 4.398300 2.663163 1.930601 2.483085 3.078381 35 H 4.910988 2.738475 2.163866 1.091745 2.153379 36 H 8.161837 5.770175 5.884930 4.952566 5.661676 37 H 8.608487 6.547863 6.811047 6.305423 7.047641 38 H 10.071927 8.327705 8.545710 8.269221 8.869945 39 H 8.615353 7.278291 6.938618 7.076340 7.229069 40 H 6.857437 5.149356 4.634104 4.619149 4.804649 41 H 4.031793 3.830087 2.733258 3.865107 3.816630 42 H 5.526353 6.123267 5.431144 6.168451 6.055147 43 H 5.001481 5.062518 4.689728 5.088633 5.345507 44 H 2.721170 1.089682 2.184854 2.813641 4.225608 45 H 3.297894 1.089290 2.176761 2.737409 4.183103 46 H 6.078142 4.222279 2.783731 2.169243 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027196 2.500960 3.716560 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753900 2.487134 3.717497 1.398299 26 C 3.869698 6.254484 5.762258 10.289554 6.767928 27 C 4.877449 7.243607 6.562395 10.531973 7.378786 28 C 6.127000 8.530921 7.911052 11.867735 8.756128 29 C 6.576008 8.989274 8.554292 12.911496 9.549889 30 C 5.870043 8.218761 7.962998 12.723876 9.093440 31 C 4.531300 6.861287 6.611914 11.480053 7.764790 32 H 6.783716 7.981289 7.079325 8.876219 7.159771 33 H 5.740075 7.647950 7.230398 11.273070 8.084901 34 H 2.442194 4.191651 3.177048 7.095483 3.782120 35 H 2.120322 4.266942 4.331942 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742069 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672822 3.401479 39 H 6.184364 5.870692 4.631904 2.673274 3.401474 40 H 3.784257 4.022112 2.686752 4.590302 2.148011 41 H 4.899969 7.146124 6.291429 9.776890 6.921500 42 H 7.639191 10.054558 9.629841 13.929530 10.619718 43 H 6.510719 8.774868 8.659406 13.612236 9.864805 44 H 3.388135 5.161111 5.010914 9.859635 6.123416 45 H 2.569085 3.955597 3.546949 8.106562 4.479196 46 H 2.769365 4.791849 4.198429 8.597350 5.102304 47 H 2.685189 4.464847 4.392072 9.447405 5.587840 48 H 3.436919 5.698820 5.407271 10.257796 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032422 9.071573 9.026776 7.926112 6.719303 27 C 8.703336 9.610444 9.367397 8.153324 7.070775 28 C 10.083443 10.991896 10.726403 9.491408 8.431876 29 C 10.839686 11.847093 11.707866 10.528274 9.388220 30 C 10.316903 11.423185 11.445984 10.361327 9.133632 31 C 8.963305 10.092330 10.174547 9.141106 7.882797 32 H 7.927739 8.366100 8.089289 7.331404 6.835803 33 H 9.088191 10.046045 10.105965 9.215022 8.166652 34 H 5.106424 5.996918 5.840256 4.727586 3.540150 35 H 6.797107 8.065535 8.393974 7.543046 6.170791 36 H 2.929189 4.246254 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264969 9.057833 8.683171 7.416195 6.434540 42 H 11.916422 12.913102 12.745513 11.545505 10.426889 43 H 11.040937 12.199302 12.305699 11.267743 10.007564 44 H 7.077493 8.229740 8.540646 7.772384 6.543793 45 H 5.410126 6.503487 6.798456 6.086515 4.904959 46 H 6.455420 7.445024 7.325304 6.172192 4.940602 47 H 6.782296 7.941034 8.096744 7.135100 5.821154 48 H 7.837372 8.942403 8.944948 7.837970 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628170 5.615801 6.433724 7.193975 7.204590 33 H 3.163602 3.684525 4.089174 4.080330 3.605680 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308992 8.319238 9.601311 10.029618 9.215261 37 H 8.331981 9.143342 10.509178 11.151478 10.504549 38 H 10.046901 10.631507 12.014697 12.839852 12.369462 39 H 8.150169 8.193465 9.479075 10.608542 10.582954 40 H 5.905583 6.140438 7.479521 8.485587 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987091 4.919336 4.974354 4.039228 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319658 3.649156 4.728182 5.434025 5.217846 47 H 4.008035 4.724403 5.634195 5.957530 5.405627 48 H 2.672065 3.194740 3.927613 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469325 0.000000 33 H 3.109187 4.161250 0.000000 34 H 4.434734 5.019565 4.977600 0.000000 35 H 2.827616 7.126662 4.781720 3.484906 0.000000 36 H 7.860478 8.791869 8.575381 5.232234 5.211301 37 H 9.129089 8.388897 9.262220 5.634264 6.806500 38 H 11.023204 9.118751 10.880969 7.019149 8.931714 39 H 9.438487 7.378038 9.491093 5.013346 8.081844 40 H 7.131134 6.475396 7.588307 2.757602 5.632768 41 H 3.363394 5.280691 4.246712 3.182435 4.521077 42 H 3.383813 7.972710 4.844688 6.933306 6.052139 43 H 2.132467 7.990547 4.104383 6.554245 4.562396 44 H 2.799283 5.158584 2.679464 3.644368 2.562166 45 H 4.098634 4.601357 3.784784 2.558889 3.028508 46 H 4.242480 7.413629 6.257005 2.654904 3.060089 47 H 4.429262 8.595241 6.840420 3.883514 2.514430 48 H 3.070035 7.888267 5.749662 3.755772 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316920 0.000000 38 H 4.708628 2.456094 0.000000 39 H 6.282635 4.951591 4.297981 0.000000 40 H 4.744300 4.292190 4.950894 2.470332 0.000000 41 H 8.222074 8.816252 10.101251 7.353695 5.458238 42 H 11.090896 12.233742 13.911043 11.584789 9.504013 43 H 9.722475 11.144744 13.113695 11.542226 9.239784 44 H 6.056781 7.088077 9.033717 8.287163 6.107787 45 H 4.864076 5.513244 7.319433 6.656388 4.598441 46 H 5.799442 6.885696 8.469052 6.399413 4.061765 47 H 5.351844 6.962861 8.869229 7.554761 5.163892 48 H 6.691992 8.110933 9.929681 8.105632 5.719813 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973434 4.512983 0.000000 45 H 4.571464 7.186708 6.069032 1.770218 0.000000 46 H 3.490840 6.387822 6.051261 4.763351 4.411027 47 H 4.893583 6.870729 5.983909 4.909981 4.828810 48 H 3.557778 5.132190 4.545766 4.418207 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596219241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000008 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000285 0.000000611 0.000000182 2 9 0.000000424 0.000001006 0.000000592 3 9 -0.000000329 0.000000457 -0.000000025 4 8 -0.000000097 -0.000000019 0.000000009 5 7 0.000000596 0.000000386 0.000000226 6 7 0.000000760 -0.000000625 0.000000475 7 7 0.000000524 -0.000000418 0.000000460 8 7 -0.000000069 -0.000000031 -0.000000390 9 7 -0.000000474 -0.000002061 -0.000001076 10 6 0.000000962 -0.000000814 0.000000437 11 6 0.000001165 -0.000000280 0.000000214 12 6 0.000000322 0.000000005 0.000000391 13 6 0.000000048 0.000000360 0.000000095 14 6 -0.000000219 0.000000451 0.000000283 15 6 -0.000000472 0.000000875 -0.000000048 16 6 -0.000000482 0.000000665 -0.000000069 17 6 -0.000000341 0.000000288 0.000000026 18 6 -0.000000246 -0.000000090 -0.000000012 19 6 -0.000000574 -0.000001591 -0.000001045 20 6 -0.000000158 -0.000000561 -0.000000167 21 6 -0.000000121 -0.000000633 -0.000000272 22 6 0.000000003 -0.000001125 -0.000000627 23 6 -0.000000354 -0.000001320 -0.000000690 24 6 -0.000000510 -0.000001169 -0.000000569 25 6 -0.000000290 -0.000000855 -0.000000564 26 6 -0.000000082 0.000000589 0.000000228 27 6 -0.000000075 0.000000391 0.000000037 28 6 -0.000000061 0.000000563 0.000000111 29 6 -0.000000063 0.000000986 0.000000343 30 6 0.000000182 0.000001069 0.000000557 31 6 0.000000094 0.000000952 0.000000505 32 1 0.000000936 -0.000001016 0.000000277 33 1 0.000000966 0.000000118 0.000000746 34 1 -0.000000124 -0.000000122 -0.000000161 35 1 -0.000000002 0.000000858 0.000000304 36 1 -0.000000016 0.000000165 0.000000028 37 1 0.000000035 -0.000000479 -0.000000197 38 1 -0.000000087 -0.000001183 -0.000000515 39 1 -0.000000671 -0.000001317 -0.000000901 40 1 -0.000000541 -0.000000596 -0.000000630 41 1 -0.000000233 0.000000127 -0.000000123 42 1 -0.000000012 0.000001093 0.000000394 43 1 0.000000295 0.000001359 0.000000693 44 1 0.000000578 0.000000465 0.000000555 45 1 0.000000517 -0.000000004 0.000000364 46 1 -0.000000722 0.000000523 -0.000000301 47 1 -0.000000698 0.000000979 -0.000000113 48 1 -0.000000565 0.000000971 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000107 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 6.91D-11 DEPred=-7.34D-12 R=-9.42D+00 Trust test=-9.42D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.68474016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18248 0.81752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R18 2.93235 0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 -0.00000 0.00000 -0.00000 1.92790 A27 1.94757 0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 0.00000 2.14180 A41 2.15773 -0.00000 -0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 -0.00000 -0.00000 0.00000 0.00000 2.09427 A57 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 -0.00000 0.00000 -0.00000 2.08972 A61 2.09400 0.00000 -0.00000 0.00000 -0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 0.00000 2.09947 A63 2.10732 -0.00000 -0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 -0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 -0.00000 0.00000 2.10594 A67 2.13525 -0.00000 -0.00000 0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 0.00000 2.04190 A69 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A72 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 A73 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0.00001 -0.83885 D7 -2.93755 -0.00000 0.00001 -0.00000 0.00001 -2.93754 D8 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 -0.00000 -0.00000 3.11798 D10 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D11 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D12 -3.11586 -0.00000 -0.00000 0.00000 0.00000 -3.11586 D13 0.03466 -0.00000 0.00000 0.00000 0.00000 0.03466 D14 -1.56071 -0.00000 -0.00001 -0.00000 -0.00001 -1.56072 D15 2.58010 -0.00000 -0.00001 -0.00000 -0.00001 2.58008 D16 0.54035 -0.00000 -0.00001 -0.00000 -0.00001 0.54034 D17 1.55079 -0.00000 -0.00001 -0.00000 -0.00001 1.55078 D18 -0.59159 -0.00000 -0.00002 -0.00000 -0.00002 -0.59161 D19 -2.63134 -0.00000 -0.00002 -0.00000 -0.00002 -2.63135 D20 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13518 0.00000 -0.00000 0.00000 -0.00000 -3.13518 D24 0.00141 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.131293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977893 7.926417 6.673207 2 9 0 -1.990503 10.818690 2.821766 3 9 0 2.366488 9.377839 -0.055842 4 8 0 1.084617 8.418780 4.468688 5 7 0 1.126027 11.196766 5.089683 6 7 0 2.141862 10.917902 5.937916 7 7 0 2.704284 12.620384 4.567918 8 7 0 -0.492101 7.381579 6.489921 9 7 0 3.768874 4.254788 11.990753 10 6 0 3.060117 11.794838 5.586288 11 6 0 1.482618 12.211057 4.283786 12 6 0 -0.101945 10.427917 5.115420 13 6 0 -0.055168 9.191388 4.179111 14 6 0 -1.350970 8.338842 4.373506 15 6 0 -1.368168 7.117340 3.443818 16 6 0 -1.477977 7.879387 5.803048 17 6 0 -2.193718 7.228968 8.033980 18 6 0 -0.874373 7.013038 7.765465 19 6 0 2.985229 4.722749 11.279116 20 6 0 0.121154 6.430269 8.682392 21 6 0 -0.114485 6.371674 10.060247 22 6 0 0.818114 5.810345 10.914304 23 6 0 2.013884 5.302242 10.397598 24 6 0 2.264556 5.362505 9.024188 25 6 0 1.322730 5.923009 8.178267 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178330 9.295789 1.965426 28 6 0 1.282405 9.735489 0.657633 29 6 0 0.319156 10.525752 0.057533 30 6 0 -0.792650 10.886035 0.808271 31 6 0 -0.894023 10.445760 2.114498 32 1 0 4.017921 11.846041 6.084932 33 1 0 0.829197 12.615834 3.524569 34 1 0 0.914571 7.975116 5.322577 35 1 0 -2.207736 8.974005 4.140210 36 1 0 -2.743973 7.003250 8.934607 37 1 0 -1.027643 6.782426 10.475256 38 1 0 0.628719 5.771005 11.980543 39 1 0 3.191973 4.968481 8.625201 40 1 0 1.511665 5.964439 7.112860 41 1 0 1.953729 8.678747 2.398036 42 1 0 0.439321 10.848513 -0.969359 43 1 0 -1.581457 11.502782 0.394743 44 1 0 -0.929543 11.081278 4.840453 45 1 0 -0.240722 10.104595 6.146320 46 1 0 -0.485614 6.499241 3.616773 47 1 0 -2.258771 6.512954 3.627394 48 1 0 -1.376621 7.427133 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916684 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648259 4.234180 4.799412 0.000000 5 N 5.481322 3.872873 5.596754 2.846851 0.000000 6 N 5.975075 5.176550 6.192526 3.085775 1.352474 7 N 7.665031 5.323173 5.657505 4.504071 2.188566 8 N 2.551392 5.245408 7.416440 2.765358 4.374318 9 N 9.342164 12.661973 13.165591 9.006971 10.139057 10 C 7.252837 5.839881 6.177106 4.068096 2.084469 11 C 6.630508 4.017307 5.257444 3.817586 1.343656 12 C 4.117679 2.996699 5.825613 2.421327 1.449036 13 C 4.045119 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697941 3.804503 5.595099 2.959773 5.056837 16 C 1.734686 4.217846 7.166021 2.939107 4.277234 17 C 1.718449 6.332028 9.531964 4.987428 5.952565 18 C 2.540095 6.337893 8.790239 4.084420 5.353970 19 C 8.187594 11.551847 12.269228 7.978401 9.147601 20 C 3.984893 7.619991 9.491386 4.757912 6.052836 21 C 4.699827 8.700058 10.841010 6.074044 7.037535 22 C 6.072424 9.922753 11.639097 6.958515 7.939431 23 C 6.758344 10.191150 11.225382 6.762271 7.981708 24 C 6.291583 9.292229 9.928758 5.611207 7.128477 25 C 4.977370 7.977300 8.990318 4.477337 6.114782 26 C 5.273272 2.370106 3.620679 2.360342 3.013542 27 C 6.427486 3.618570 2.346055 2.654101 3.657517 28 C 7.590126 4.070470 1.346178 4.036953 4.669353 29 C 7.835446 3.614045 2.349921 4.948085 5.140412 30 C 6.923301 2.343832 3.605760 4.796888 4.701953 31 C 5.609941 1.357046 4.059773 3.683188 3.673736 32 H 8.040580 6.914105 6.821169 4.791935 3.126520 33 H 6.811644 3.416777 5.066282 4.309509 2.133411 34 H 4.120418 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277794 6.220406 3.354960 4.117783 36 H 2.453749 7.245145 10.610544 6.050310 6.880837 37 H 4.423546 8.705999 11.364871 6.574051 7.288970 38 H 6.769141 10.780661 12.684780 7.977877 8.784655 39 H 7.115259 9.734622 9.771610 5.798457 7.453828 40 H 4.919226 7.364946 7.985756 3.632878 5.623096 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991023 6.107768 43 H 7.359316 2.554553 4.506071 5.763337 5.428312 44 H 4.184241 2.295579 6.143226 3.359158 2.073842 45 H 3.537538 3.824176 6.767018 2.722673 2.043851 46 H 4.194052 4.642669 5.468904 2.622215 5.180115 47 H 3.433946 4.388664 6.570146 3.939313 5.960977 48 H 4.592912 3.472679 4.882121 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430867 0.000000 9 N 9.147737 11.234547 7.628361 0.000000 10 C 1.317518 1.358390 5.736869 9.918259 0.000000 11 C 2.200682 1.319373 5.664839 11.310461 2.087643 12 C 2.439519 3.602997 3.364766 10.018033 3.476899 13 C 3.301694 4.418570 2.967517 10.000754 4.296872 14 C 4.615062 5.900380 2.476534 10.045634 5.733449 15 C 5.743266 6.937720 3.180575 10.374657 6.788143 16 C 4.728001 6.441577 1.300600 8.885656 5.997670 17 C 6.066216 8.066684 2.302805 7.749472 7.378425 18 C 5.261708 7.380611 1.381654 6.857168 6.564651 19 C 8.223113 10.367823 6.488265 1.157375 9.079005 20 C 5.635091 7.868861 2.467387 5.383664 6.855797 21 C 6.538570 8.783935 3.729575 4.825820 7.713956 22 C 7.252854 9.497942 4.874485 3.505066 8.320367 23 C 7.172222 9.381739 5.086604 2.591389 8.148442 24 C 6.356300 8.528101 4.254212 3.505784 7.336687 25 C 5.535260 7.732926 2.876031 4.827176 6.649454 26 C 4.024806 4.375997 4.427237 11.338631 4.659341 27 C 4.397764 4.489369 5.188988 11.516501 4.785083 28 C 5.478883 5.063072 6.534933 12.832000 5.629638 29 C 6.168869 5.515423 7.205524 13.915002 6.300047 30 C 5.909791 5.419544 6.682266 13.777839 6.204771 31 C 4.904900 4.867861 5.356778 12.554329 5.432179 32 H 2.098250 2.150949 6.358909 9.621220 1.081043 33 H 3.229598 2.145821 6.159266 12.256634 3.146701 34 H 3.247287 5.034988 1.921901 8.151839 4.388986 35 H 5.092100 6.132450 3.316680 10.937180 6.148050 36 H 6.940896 8.961232 3.345228 7.701380 8.237598 37 H 6.909079 9.105255 4.065548 5.629589 8.107778 38 H 8.080439 10.303833 5.830705 3.487061 9.115084 39 H 6.612098 8.674734 4.894370 3.488426 7.473388 40 H 5.129759 7.225004 2.532078 5.640190 6.222675 41 H 4.192846 4.561603 4.940471 10.718507 4.593373 42 H 7.114345 6.239472 8.278166 14.917360 7.123244 43 H 6.703130 6.085392 7.437890 14.684241 6.970054 44 H 3.265677 3.955732 4.074294 10.945451 4.121023 45 H 2.526184 4.182537 2.756096 9.189913 3.750480 46 H 5.640558 6.967677 3.005585 9.657214 6.670424 47 H 6.641359 7.925731 3.474146 10.553558 7.747654 48 H 6.090943 6.952285 4.187145 11.338871 6.994979 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976794 2.526441 1.506924 2.481680 17 C 7.238828 4.809032 4.825402 3.916774 4.665145 18 C 6.685574 4.390989 4.275306 3.672913 4.351016 19 C 10.356989 8.948225 8.923161 8.919989 9.277824 20 C 7.390455 5.362299 5.285300 4.937236 5.489335 21 C 8.367594 6.395669 6.522428 6.143100 6.775313 22 C 9.239830 7.469642 7.586626 7.340318 7.892796 23 C 9.240815 7.658373 7.620761 7.538758 7.942789 24 C 8.365734 6.821817 6.596683 6.599958 6.885975 25 C 7.398114 5.630713 5.345480 5.240337 5.575156 26 C 3.312828 2.515549 1.525465 2.537308 2.998126 27 C 3.737135 3.583752 2.536301 3.621043 3.662777 28 C 4.395169 4.718871 3.806042 4.763717 4.652212 29 C 4.696287 5.076329 4.348339 5.118546 5.092275 30 C 4.360245 4.386168 3.844252 4.417104 4.634695 31 C 3.670219 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222010 6.637349 7.638458 33 H 1.080377 2.860911 3.596854 4.875087 5.921855 34 H 4.398291 2.663166 1.930602 2.483084 3.078377 35 H 4.910991 2.738476 2.163866 1.091745 2.153379 36 H 8.161830 5.770169 5.884927 4.952566 5.661679 37 H 8.608469 6.547852 6.811038 6.305420 7.047640 38 H 10.071916 8.327702 8.545705 8.269219 8.869941 39 H 8.615375 7.278317 6.938629 7.076339 7.229053 40 H 6.857459 5.149382 4.634118 4.619148 4.804632 41 H 4.031776 3.830087 2.733258 3.865107 3.816629 42 H 5.526348 6.123267 5.431144 6.168451 6.055147 43 H 5.001487 5.062517 4.689727 5.088633 5.345508 44 H 2.721176 1.089682 2.184855 2.813644 4.225611 45 H 3.297896 1.089290 2.176761 2.737408 4.183102 46 H 6.078132 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710951 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289555 6.767928 27 C 4.877449 7.243605 6.562393 10.531970 7.378784 28 C 6.126999 8.530919 7.911050 11.867732 8.756126 29 C 6.576007 8.989273 8.554290 12.911495 9.549888 30 C 5.870042 8.218759 7.962998 12.723877 9.093440 31 C 4.531299 6.861285 6.611913 11.480055 7.764791 32 H 6.783708 7.981266 7.079311 8.876220 7.159760 33 H 5.740074 7.647950 7.230399 11.273076 8.084904 34 H 2.442192 4.191647 3.177045 7.095482 3.782118 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673273 3.401474 40 H 3.784257 4.022110 2.686752 4.590302 2.148011 41 H 4.899969 7.146122 6.291427 9.776886 6.921497 42 H 7.639190 10.054557 9.629839 13.929528 10.619717 43 H 6.510719 8.774867 8.659406 13.612238 9.864806 44 H 3.388137 5.161110 5.010920 9.859650 6.123426 45 H 2.569083 3.955589 3.546952 8.106578 4.479205 46 H 2.769365 4.791851 4.198424 8.597334 5.102295 47 H 2.685190 4.464852 4.392069 9.447391 5.587833 48 H 3.436919 5.698823 5.407268 10.257784 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032417 9.071570 9.026777 7.926117 6.719308 27 C 8.703330 9.610437 9.367395 8.153326 7.070778 28 C 10.083437 10.991890 10.726400 9.491409 8.431878 29 C 10.839681 11.847088 11.707864 10.528276 9.388223 30 C 10.316900 11.423183 11.445984 10.361331 9.133636 31 C 8.963302 10.092328 10.174549 9.141111 7.882802 32 H 7.927710 8.366076 8.089286 7.331422 6.835818 33 H 9.088187 10.046044 10.105970 9.215033 8.166663 34 H 5.106418 5.996912 5.840255 4.727591 3.540156 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683167 7.416196 6.434542 42 H 11.916417 12.913097 12.745511 11.545507 10.426891 43 H 11.040935 12.199301 12.305701 11.267747 10.007568 44 H 7.077495 8.229746 8.540660 7.772404 6.543812 45 H 5.410125 6.503491 6.798470 6.086539 4.904982 46 H 6.455413 7.445015 7.325290 6.172174 4.940585 47 H 6.782294 7.941029 8.096731 7.135082 5.821137 48 H 7.837368 8.942396 8.944937 7.837956 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628181 5.615816 6.433743 7.193995 7.204606 33 H 3.163585 3.684497 4.089145 4.080309 3.605671 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045924 4.093915 36 H 7.308990 8.319236 9.601310 10.029617 9.215260 37 H 8.331973 9.143332 10.509169 11.151471 10.504542 38 H 10.046896 10.631498 12.014689 12.839845 12.369458 39 H 8.150178 8.193470 9.479080 10.608547 10.582961 40 H 5.905593 6.140446 7.479528 8.485593 8.323450 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919334 4.974352 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319658 3.649156 4.728182 5.434026 5.217847 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469337 0.000000 33 H 3.109181 4.161250 0.000000 34 H 4.434734 5.019565 4.977588 0.000000 35 H 2.827616 7.126663 4.781725 3.484905 0.000000 36 H 7.860476 8.791842 8.575381 5.232230 5.211302 37 H 9.129082 8.388853 9.262211 5.634253 6.806500 38 H 11.023200 9.118716 10.880964 7.019141 8.931714 39 H 9.438496 7.378075 9.491109 5.013356 8.081845 40 H 7.131143 6.475430 7.588323 2.757618 5.632768 41 H 3.363394 5.280704 4.246681 3.182434 4.521077 42 H 3.383813 7.972732 4.844669 6.933305 6.052139 43 H 2.132467 7.990564 4.104382 6.554245 4.562396 44 H 2.799281 5.158584 2.679473 3.644371 2.562170 45 H 4.098632 4.601352 3.784789 2.558894 3.028507 46 H 4.242481 7.413629 6.256991 2.654899 3.060090 47 H 4.429262 8.595241 6.840414 3.883511 2.514430 48 H 3.070035 7.888271 5.749651 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816241 10.101241 7.353700 5.458247 42 H 11.090895 12.233734 13.911036 11.584793 9.504018 43 H 9.722474 11.144739 13.113692 11.542234 9.239791 44 H 6.056779 7.088071 9.033719 8.287189 6.107812 45 H 4.864067 5.513232 7.319432 6.656419 4.598473 46 H 5.799445 6.885693 8.469045 6.399392 4.061743 47 H 5.351852 6.962865 8.869227 7.554738 5.163868 48 H 6.691996 8.110932 9.929676 8.105616 5.719798 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973431 4.512981 0.000000 45 H 4.571466 7.186707 6.069031 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763353 4.411027 47 H 4.893582 6.870729 5.983909 4.909984 4.828809 48 H 3.557776 5.132190 4.545767 4.418209 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597595569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000005 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1354 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2808 2689. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000064 0.000000637 0.000000211 2 9 0.000000350 0.000001049 0.000000635 3 9 -0.000000325 0.000000448 -0.000000029 4 8 -0.000000104 -0.000000008 -0.000000069 5 7 0.000000665 0.000000011 0.000000443 6 7 0.000000685 -0.000000627 0.000000180 7 7 0.000000818 -0.000000393 0.000000541 8 7 -0.000000172 -0.000000025 -0.000000050 9 7 -0.000000469 -0.000002036 -0.000001064 10 6 0.000000861 -0.000000745 0.000000361 11 6 0.000000954 -0.000000200 0.000000411 12 6 0.000000464 0.000000180 0.000000380 13 6 0.000000057 0.000000291 0.000000147 14 6 -0.000000153 0.000000626 0.000000108 15 6 -0.000000541 0.000000809 -0.000000082 16 6 -0.000000147 0.000000442 0.000000100 17 6 -0.000000103 0.000000197 0.000000031 18 6 -0.000000118 -0.000000050 -0.000000267 19 6 -0.000000482 -0.000001673 -0.000000960 20 6 -0.000000252 -0.000000514 -0.000000317 21 6 -0.000000136 -0.000000670 -0.000000353 22 6 -0.000000163 -0.000001091 -0.000000533 23 6 -0.000000309 -0.000001327 -0.000000707 24 6 -0.000000477 -0.000001123 -0.000000703 25 6 -0.000000423 -0.000000737 -0.000000559 26 6 0.000000007 0.000000554 0.000000226 27 6 -0.000000102 0.000000389 0.000000026 28 6 -0.000000122 0.000000590 0.000000112 29 6 -0.000000001 0.000000948 0.000000358 30 6 0.000000177 0.000001102 0.000000516 31 6 0.000000147 0.000000928 0.000000447 32 1 0.000000935 -0.000001053 0.000000247 33 1 0.000000886 0.000000205 0.000000690 34 1 -0.000000167 -0.000000132 -0.000000134 35 1 -0.000000019 0.000000892 0.000000307 36 1 -0.000000064 0.000000178 0.000000023 37 1 0.000000028 -0.000000534 -0.000000179 38 1 -0.000000099 -0.000001222 -0.000000501 39 1 -0.000000620 -0.000001283 -0.000000894 40 1 -0.000000506 -0.000000584 -0.000000561 41 1 -0.000000254 0.000000119 -0.000000125 42 1 -0.000000010 0.000001098 0.000000399 43 1 0.000000292 0.000001380 0.000000706 44 1 0.000000571 0.000000449 0.000000553 45 1 0.000000469 0.000000006 0.000000347 46 1 -0.000000692 0.000000530 -0.000000275 47 1 -0.000000699 0.000000987 -0.000000104 48 1 -0.000000571 0.000000981 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 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= -8.28D-11 DEPred=-4.13D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.07531006D-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= 2.44425827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -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 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.186587D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977893 7.926416 6.673207 2 9 0 -1.990503 10.818691 2.821766 3 9 0 2.366486 9.377835 -0.055844 4 8 0 1.084617 8.418781 4.468689 5 7 0 1.126028 11.196766 5.089684 6 7 0 2.141859 10.917901 5.937920 7 7 0 2.704287 12.620383 4.567924 8 7 0 -0.492101 7.381581 6.489921 9 7 0 3.768876 4.254788 11.990751 10 6 0 3.060117 11.794838 5.586296 11 6 0 1.482623 12.211055 4.283786 12 6 0 -0.101945 10.427919 5.115418 13 6 0 -0.055168 9.191389 4.179111 14 6 0 -1.350970 8.338843 4.373506 15 6 0 -1.368168 7.117341 3.443819 16 6 0 -1.477977 7.879388 5.803048 17 6 0 -2.193718 7.228967 8.033980 18 6 0 -0.874373 7.013039 7.765465 19 6 0 2.985230 4.722750 11.279114 20 6 0 0.121155 6.430270 8.682391 21 6 0 -0.114485 6.371673 10.060246 22 6 0 0.818114 5.810344 10.914304 23 6 0 2.013885 5.302243 10.397597 24 6 0 2.264557 5.362507 9.024187 25 6 0 1.322731 5.923011 8.178267 26 6 0 0.069152 9.649633 2.729421 27 6 0 1.178329 9.295788 1.965424 28 6 0 1.282404 9.735486 0.657631 29 6 0 0.319154 10.525749 0.057531 30 6 0 -0.792652 10.886034 0.808270 31 6 0 -0.894023 10.445760 2.114497 32 1 0 4.017918 11.846040 6.084943 33 1 0 0.829205 12.615831 3.524567 34 1 0 0.914570 7.975118 5.322577 35 1 0 -2.207736 8.974006 4.140210 36 1 0 -2.743973 7.003248 8.934606 37 1 0 -1.027644 6.782424 10.475255 38 1 0 0.628719 5.771003 11.980543 39 1 0 3.191974 4.968484 8.625200 40 1 0 1.511667 5.964442 7.112859 41 1 0 1.953728 8.678746 2.398035 42 1 0 0.439319 10.848509 -0.969361 43 1 0 -1.581458 11.502780 0.394741 44 1 0 -0.929542 11.081280 4.840449 45 1 0 -0.240725 10.104597 6.146319 46 1 0 -0.485614 6.499242 3.616774 47 1 0 -2.258772 6.512955 3.627395 48 1 0 -1.376621 7.427133 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916685 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648259 4.234180 4.799413 0.000000 5 N 5.481323 3.872874 5.596758 2.846850 0.000000 6 N 5.975073 5.176551 6.192533 3.085775 1.352474 7 N 7.665032 5.323177 5.657513 4.504069 2.188566 8 N 2.551392 5.245407 7.416440 2.765358 4.374316 9 N 9.342164 12.661973 13.165590 9.006970 10.139056 10 C 7.252835 5.839884 6.177116 4.068096 2.084469 11 C 6.630510 4.017311 5.257446 3.817583 1.343656 12 C 4.117681 2.996697 5.825614 2.421327 1.449036 13 C 4.045120 2.869846 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849175 15 C 3.697941 3.804503 5.595097 2.959773 5.056837 16 C 1.734686 4.217846 7.166020 2.939106 4.277234 17 C 1.718449 6.332029 9.531964 4.987428 5.952565 18 C 2.540095 6.337894 8.790238 4.084420 5.353969 19 C 8.187594 11.551846 12.269227 7.978401 9.147599 20 C 3.984893 7.619991 9.491386 4.757912 6.052834 21 C 4.699827 8.700058 10.841010 6.074044 7.037534 22 C 6.072424 9.922753 11.639097 6.958514 7.939431 23 C 6.758344 10.191150 11.225382 6.762270 7.981707 24 C 6.291583 9.292228 9.928756 5.611206 7.128474 25 C 4.977369 7.977299 8.990317 4.477336 6.114780 26 C 5.273273 2.370106 3.620679 2.360342 3.013544 27 C 6.427486 3.618570 2.346055 2.654101 3.657520 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835446 3.614045 2.349921 4.948086 5.140415 30 C 6.923301 2.343832 3.605760 4.796888 4.701955 31 C 5.609941 1.357046 4.059773 3.683189 3.673738 32 H 8.040577 6.914108 6.821182 4.791935 3.126520 33 H 6.811648 3.416781 5.066280 4.309505 2.133411 34 H 4.120418 4.772779 5.744831 0.977179 3.236970 35 H 2.847220 2.277794 6.220405 3.354960 4.117783 36 H 2.453749 7.245146 10.610544 6.050310 6.880838 37 H 4.423546 8.706001 11.364872 6.574051 7.288971 38 H 6.769141 10.780662 12.684781 7.977877 8.784655 39 H 7.115258 9.734620 9.771608 5.798456 7.453825 40 H 4.919226 7.364944 7.985754 3.632876 5.623093 41 H 6.569931 4.507313 2.584688 2.260651 3.777630 42 H 8.867063 4.503062 2.590631 5.991024 6.107771 43 H 7.359316 2.554553 4.506071 5.763337 5.428315 44 H 4.184246 2.295577 6.143224 3.359158 2.073842 45 H 3.537537 3.824174 6.767019 2.722674 2.043851 46 H 4.194051 4.642668 5.468903 2.622216 5.180115 47 H 3.433945 4.388664 6.570144 3.939314 5.960977 48 H 4.592912 3.472679 4.882119 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430864 0.000000 9 N 9.147733 11.234541 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918253 0.000000 11 C 2.200682 1.319373 5.664838 11.310458 2.087643 12 C 2.439519 3.602997 3.364766 10.018034 3.476899 13 C 3.301695 4.418571 2.967517 10.000753 4.296873 14 C 4.615061 5.900380 2.476534 10.045634 5.733449 15 C 5.743266 6.937722 3.180575 10.374656 6.788144 16 C 4.727998 6.441576 1.300600 8.885655 5.997668 17 C 6.066213 8.066683 2.302805 7.749472 7.378422 18 C 5.261704 7.380609 1.381654 6.857168 6.564647 19 C 8.223110 10.367817 6.488265 1.157375 9.078999 20 C 5.635087 7.868857 2.467387 5.383664 6.855792 21 C 6.538566 8.783932 3.729575 4.825820 7.713951 22 C 7.252850 9.497938 4.874485 3.505066 8.320361 23 C 7.172218 9.381734 5.086604 2.591389 8.148436 24 C 6.356296 8.528095 4.254212 3.505784 7.336681 25 C 5.535255 7.732921 2.876030 4.827176 6.649449 26 C 4.024809 4.376001 4.427236 11.338630 4.659346 27 C 4.397769 4.489375 5.188988 11.516501 4.785090 28 C 5.478889 5.063079 6.534933 12.832000 5.629647 29 C 6.168875 5.515432 7.205523 13.915002 6.300055 30 C 5.909795 5.419551 6.682266 13.777839 6.204778 31 C 4.904903 4.867867 5.356778 12.554329 5.432184 32 H 2.098250 2.150949 6.358905 9.621212 1.081043 33 H 3.229598 2.145821 6.159266 12.256631 3.146701 34 H 3.247285 5.034985 1.921900 8.151838 4.388984 35 H 5.092099 6.132452 3.316680 10.937180 6.148050 36 H 6.940893 8.961231 3.345228 7.701380 8.237595 37 H 6.909076 9.105253 4.065548 5.629589 8.107774 38 H 8.080436 10.303830 5.830705 3.487061 9.115079 39 H 6.612093 8.674727 4.894370 3.488426 7.473381 40 H 5.129754 7.224998 2.532078 5.640190 6.222668 41 H 4.192851 4.561607 4.940471 10.718507 4.593379 42 H 7.114351 6.239482 8.278165 14.917360 7.123254 43 H 6.703134 6.085400 7.437889 14.684240 6.970061 44 H 3.265676 3.955732 4.074296 10.945454 4.121023 45 H 2.526184 4.182536 2.756097 9.189916 3.750480 46 H 5.640558 6.967678 3.005585 9.657213 6.670424 47 H 6.641358 7.925732 3.474146 10.553557 7.747654 48 H 6.090943 6.952287 4.187145 11.338870 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976794 2.526441 1.506924 2.481680 17 C 7.238829 4.809034 4.825403 3.916774 4.665144 18 C 6.685573 4.390990 4.275306 3.672913 4.351016 19 C 10.356986 8.948226 8.923161 8.919988 9.277823 20 C 7.390453 5.362300 5.285300 4.937236 5.489334 21 C 8.367594 6.395671 6.522428 6.143100 6.775312 22 C 9.239829 7.469644 7.586627 7.340318 7.892795 23 C 9.240812 7.658374 7.620761 7.538757 7.942789 24 C 8.365729 6.821818 6.596682 6.599958 6.885974 25 C 7.398111 5.630713 5.345479 5.240337 5.575156 26 C 3.312829 2.515549 1.525465 2.537307 2.998126 27 C 3.737136 3.583753 2.536301 3.621043 3.662776 28 C 4.395171 4.718872 3.806042 4.763716 4.652210 29 C 4.696291 5.076329 4.348339 5.118545 5.092273 30 C 4.360249 4.386168 3.844252 4.417103 4.634694 31 C 3.670223 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222011 6.637349 7.638460 33 H 1.080377 2.860911 3.596853 4.875088 5.921855 34 H 4.398288 2.663165 1.930602 2.483084 3.078378 35 H 4.910992 2.738475 2.163866 1.091745 2.153379 36 H 8.161832 5.770171 5.884927 4.952566 5.661678 37 H 8.608470 6.547854 6.811039 6.305421 7.047640 38 H 10.071916 8.327705 8.545705 8.269219 8.869940 39 H 8.615369 7.278317 6.938628 7.076339 7.229052 40 H 6.857454 5.149382 4.634116 4.619148 4.804631 41 H 4.031775 3.830088 2.733258 3.865107 3.816628 42 H 5.526352 6.123267 5.431144 6.168450 6.055145 43 H 5.001492 5.062517 4.689727 5.088633 5.345507 44 H 2.721177 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078131 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289555 6.767928 27 C 4.877449 7.243605 6.562393 10.531970 7.378784 28 C 6.126999 8.530919 7.911050 11.867732 8.756125 29 C 6.576007 8.989273 8.554290 12.911494 9.549888 30 C 5.870042 8.218759 7.962997 12.723877 9.093440 31 C 4.531299 6.861286 6.611913 11.480055 7.764791 32 H 6.783705 7.981262 7.079306 8.876212 7.159754 33 H 5.740075 7.647953 7.230400 11.273074 8.084903 34 H 2.442192 4.191647 3.177045 7.095482 3.782117 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673273 3.401474 40 H 3.784256 4.022109 2.686751 4.590302 2.148011 41 H 4.899969 7.146122 6.291426 9.776885 6.921496 42 H 7.639190 10.054557 9.629839 13.929527 10.619717 43 H 6.510718 8.774868 8.659406 13.612238 9.864806 44 H 3.388140 5.161114 5.010923 9.859653 6.123429 45 H 2.569082 3.955590 3.546953 8.106581 4.479208 46 H 2.769365 4.791850 4.198423 8.597333 5.102294 47 H 2.685190 4.464851 4.392068 9.447390 5.587832 48 H 3.436919 5.698822 5.407267 10.257783 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071570 9.026777 7.926116 6.719307 27 C 8.703330 9.610438 9.367395 8.153325 7.070777 28 C 10.083437 10.991890 10.726399 9.491408 8.431877 29 C 10.839682 11.847089 11.707864 10.528275 9.388222 30 C 10.316900 11.423183 11.445984 10.361330 9.133635 31 C 8.963303 10.092328 10.174549 9.141110 7.882802 32 H 7.927704 8.366069 8.089278 7.331414 6.835811 33 H 9.088188 10.046044 10.105968 9.215029 8.166660 34 H 5.106417 5.996912 5.840255 4.727590 3.540155 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683167 7.416195 6.434541 42 H 11.916417 12.913097 12.745511 11.545506 10.426890 43 H 11.040935 12.199302 12.305701 11.267746 10.007567 44 H 7.077500 8.229750 8.540663 7.772406 6.543814 45 H 5.410128 6.503494 6.798473 6.086541 4.904984 46 H 6.455412 7.445013 7.325289 6.172173 4.940584 47 H 6.782293 7.941028 8.096730 7.135082 5.821136 48 H 7.837368 8.942396 8.944936 7.837956 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628186 5.615825 6.433754 7.194006 7.204614 33 H 3.163585 3.684495 4.089144 4.080310 3.605674 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308991 8.319236 9.601310 10.029617 9.215260 37 H 8.331974 9.143333 10.509169 11.151471 10.504543 38 H 10.046896 10.631499 12.014689 12.839846 12.369459 39 H 8.150176 8.193469 9.479078 10.608545 10.582959 40 H 5.905591 6.140445 7.479526 8.485591 8.323448 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649155 4.728181 5.434025 5.217846 47 H 4.008034 4.724401 5.634193 5.957528 5.405626 48 H 2.672063 3.194738 3.927611 4.237054 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469343 0.000000 33 H 3.109184 4.161250 0.000000 34 H 4.434734 5.019563 4.977585 0.000000 35 H 2.827616 7.126663 4.781727 3.484905 0.000000 36 H 7.860476 8.791837 8.575385 5.232229 5.211303 37 H 9.129083 8.388846 9.262213 5.634253 6.806500 38 H 11.023201 9.118709 10.880965 7.019141 8.931715 39 H 9.438494 7.378067 9.491104 5.013355 8.081845 40 H 7.131141 6.475423 7.588318 2.757617 5.632768 41 H 3.363394 5.280713 4.246677 3.182435 4.521077 42 H 3.383813 7.972744 4.844669 6.933306 6.052138 43 H 2.132467 7.990572 4.104386 6.554245 4.562396 44 H 2.799279 5.158583 2.679474 3.644372 2.562171 45 H 4.098631 4.601352 3.784790 2.558894 3.028504 46 H 4.242480 7.413631 6.256990 2.654900 3.060090 47 H 4.429261 8.595241 6.840415 3.883511 2.514430 48 H 3.070034 7.888274 5.749651 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816241 10.101241 7.353699 5.458245 42 H 11.090895 12.233735 13.911037 11.584792 9.504016 43 H 9.722475 11.144740 13.113693 11.542232 9.239790 44 H 6.056784 7.088076 9.033724 8.287190 6.107813 45 H 4.864068 5.513235 7.319436 6.656421 4.598474 46 H 5.799443 6.885692 8.469043 6.399391 4.061743 47 H 5.351850 6.962864 8.869226 7.554738 5.163868 48 H 6.691995 8.110932 9.929675 8.105615 5.719797 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973429 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490839 6.387822 6.051261 4.763353 4.411027 47 H 4.893581 6.870727 5.983908 4.909985 4.828807 48 H 3.557775 5.132188 4.545766 4.418208 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597119173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000677 0.000000220 2 9 0.000000328 0.000001063 0.000000601 3 9 -0.000000308 0.000000461 -0.000000032 4 8 -0.000000141 0.000000006 -0.000000122 5 7 0.000000741 -0.000000313 0.000000335 6 7 0.000000547 -0.000000446 0.000000283 7 7 0.000001080 -0.000000515 0.000000352 8 7 -0.000000252 -0.000000012 0.000000016 9 7 -0.000000431 -0.000002063 -0.000001019 10 6 0.000000846 -0.000000764 0.000000263 11 6 0.000000728 0.000000069 0.000000789 12 6 0.000000505 0.000000184 0.000000385 13 6 0.000000065 0.000000350 0.000000168 14 6 -0.000000154 0.000000626 0.000000071 15 6 -0.000000548 0.000000784 -0.000000083 16 6 -0.000000057 0.000000324 0.000000092 17 6 -0.000000053 0.000000217 0.000000055 18 6 -0.000000092 -0.000000074 -0.000000360 19 6 -0.000000595 -0.000001603 -0.000001071 20 6 -0.000000267 -0.000000499 -0.000000337 21 6 -0.000000115 -0.000000688 -0.000000348 22 6 -0.000000090 -0.000001100 -0.000000537 23 6 -0.000000294 -0.000001338 -0.000000659 24 6 -0.000000506 -0.000001142 -0.000000660 25 6 -0.000000409 -0.000000735 -0.000000549 26 6 0.000000061 0.000000511 0.000000232 27 6 -0.000000129 0.000000395 0.000000042 28 6 -0.000000137 0.000000588 0.000000127 29 6 0.000000014 0.000000955 0.000000363 30 6 0.000000176 0.000001106 0.000000500 31 6 0.000000152 0.000000911 0.000000462 32 1 0.000000926 -0.000001064 0.000000214 33 1 0.000000853 0.000000224 0.000000656 34 1 -0.000000166 -0.000000138 -0.000000155 35 1 -0.000000019 0.000000894 0.000000320 36 1 -0.000000070 0.000000199 0.000000034 37 1 0.000000028 -0.000000512 -0.000000170 38 1 -0.000000095 -0.000001200 -0.000000518 39 1 -0.000000634 -0.000001300 -0.000000901 40 1 -0.000000515 -0.000000606 -0.000000550 41 1 -0.000000248 0.000000122 -0.000000119 42 1 -0.000000006 0.000001106 0.000000401 43 1 0.000000285 0.000001383 0.000000704 44 1 0.000000608 0.000000424 0.000000584 45 1 0.000000484 0.000000033 0.000000331 46 1 -0.000000697 0.000000536 -0.000000276 47 1 -0.000000698 0.000000986 -0.000000106 48 1 -0.000000574 0.000000982 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000595 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 0.000000043 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 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.95153542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 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0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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=-8.902262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926432 6.673212 2 9 0 -1.990504 10.818684 2.821766 3 9 0 2.366498 9.377851 -0.055835 4 8 0 1.084619 8.418778 4.468689 5 7 0 1.126022 11.196770 5.089678 6 7 0 2.141867 10.917907 5.937899 7 7 0 2.704264 12.620402 4.567905 8 7 0 -0.492101 7.381571 6.489920 9 7 0 3.768866 4.254772 11.990753 10 6 0 3.060114 11.794851 5.586267 11 6 0 1.482598 12.211070 4.283785 12 6 0 -0.101944 10.427913 5.115422 13 6 0 -0.055166 9.191385 4.179112 14 6 0 -1.350967 8.338837 4.373505 15 6 0 -1.368160 7.117333 3.443820 16 6 0 -1.477976 7.879385 5.803048 17 6 0 -2.193715 7.228982 8.033986 18 6 0 -0.874372 7.013040 7.765467 19 6 0 2.985222 4.722737 11.279116 20 6 0 0.121153 6.430267 8.682393 21 6 0 -0.114481 6.371682 10.060249 22 6 0 0.818116 5.810350 10.914307 23 6 0 2.013879 5.302233 10.397598 24 6 0 2.264545 5.362484 9.024187 25 6 0 1.322722 5.922992 8.178267 26 6 0 0.069155 9.649632 2.729424 27 6 0 1.178336 9.295793 1.965429 28 6 0 1.282412 9.735496 0.657637 29 6 0 0.319161 10.525757 0.057537 30 6 0 -0.792648 10.886035 0.808274 31 6 0 -0.894022 10.445757 2.114499 32 1 0 4.017922 11.846057 6.084900 33 1 0 0.829167 12.615846 3.524577 34 1 0 0.914572 7.975110 5.322575 35 1 0 -2.207733 8.973998 4.140206 36 1 0 -2.743968 7.003274 8.934616 37 1 0 -1.027633 6.782446 10.475259 38 1 0 0.628726 5.771019 11.980547 39 1 0 3.191957 4.968448 8.625199 40 1 0 1.511653 5.964413 7.112858 41 1 0 1.953736 8.678753 2.398040 42 1 0 0.439328 10.848521 -0.969354 43 1 0 -1.581456 11.502780 0.394745 44 1 0 -0.929548 11.081269 4.840460 45 1 0 -0.240714 10.104590 6.146323 46 1 0 -0.485605 6.499236 3.616779 47 1 0 -2.258762 6.512946 3.627394 48 1 0 -1.376609 7.427124 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648257 4.234181 4.799412 0.000000 5 N 5.481311 3.872868 5.596744 2.846855 0.000000 6 N 5.975074 5.176545 6.192502 3.085774 1.352474 7 N 7.665020 5.323160 5.657490 4.504080 2.188566 8 N 2.551393 5.245408 7.416443 2.765360 4.374328 9 N 9.342163 12.661975 13.165594 9.006974 10.139073 10 C 7.252833 5.839872 6.177079 4.068099 2.084469 11 C 6.630492 4.017297 5.257443 3.817598 1.343656 12 C 4.117666 2.996701 5.825611 2.421326 1.449036 13 C 4.045114 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875214 2.438756 3.849176 15 C 3.697951 3.804505 5.595104 2.959770 5.056837 16 C 1.734686 4.217843 7.166023 2.939107 4.277236 17 C 1.718449 6.332020 9.531966 4.987427 5.952558 18 C 2.540095 6.337890 8.790241 4.084420 5.353973 19 C 8.187594 11.551847 12.269231 7.978404 9.147616 20 C 3.984893 7.619990 9.491389 4.757914 6.052844 21 C 4.699826 8.700053 10.841009 6.074042 7.037535 22 C 6.072424 9.922750 11.639097 6.958513 7.939435 23 C 6.758344 10.191150 11.225386 6.762273 7.981722 24 C 6.291583 9.292232 9.928765 5.611214 7.128499 25 C 4.977370 7.977303 8.990326 4.477344 6.114803 26 C 5.273268 2.370106 3.620679 2.360342 3.013537 27 C 6.427485 3.618570 2.346054 2.654101 3.657510 28 C 7.590126 4.070470 1.346178 4.036953 4.669343 29 C 7.835444 3.614045 2.349921 4.948085 5.140401 30 C 6.923296 2.343832 3.605760 4.796888 4.701943 31 C 5.609934 1.357046 4.059773 3.683188 3.673729 32 H 8.040580 6.914096 6.821134 4.791935 3.126520 33 H 6.811621 3.416764 5.066296 4.309523 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236981 35 H 2.847219 2.277792 6.220406 3.354960 4.117783 36 H 2.453749 7.245135 10.610546 6.050308 6.880827 37 H 4.423546 8.705992 11.364867 6.574046 7.288963 38 H 6.769141 10.780656 12.684778 7.977874 8.784655 39 H 7.115259 9.734628 9.771621 5.798467 7.453858 40 H 4.919226 7.364952 7.985768 3.632891 5.623125 41 H 6.569932 4.507313 2.584688 2.260651 3.777623 42 H 8.867062 4.503062 2.590630 5.991023 6.107756 43 H 7.359310 2.554553 4.506071 5.763337 5.428303 44 H 4.184218 2.295583 6.143229 3.359158 2.073842 45 H 3.537528 3.824182 6.767014 2.722669 2.043851 46 H 4.194061 4.642671 5.468913 2.622212 5.180116 47 H 3.433961 4.388664 6.570151 3.939311 5.960977 48 H 4.592921 3.472682 4.882126 3.366119 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443893 6.430882 0.000000 9 N 9.147761 11.234581 7.628361 0.000000 10 C 1.317518 1.358390 5.736886 9.918295 0.000000 11 C 2.200682 1.319373 5.664850 11.310484 2.087643 12 C 2.439519 3.602997 3.364768 10.018035 3.476899 13 C 3.301691 4.418571 2.967519 10.000755 4.296870 14 C 4.615065 5.900380 2.476534 10.045633 5.733451 15 C 5.743264 6.937721 3.180570 10.374650 6.788141 16 C 4.728009 6.441580 1.300600 8.885655 5.997677 17 C 6.066219 8.066679 2.302805 7.749471 7.378428 18 C 5.261720 7.380620 1.381654 6.857168 6.564664 19 C 8.223137 10.367854 6.488265 1.157375 9.079039 20 C 5.635109 7.868878 2.467387 5.383664 6.855819 21 C 6.538581 8.783943 3.729575 4.825820 7.713970 22 C 7.252868 9.497956 4.874485 3.505066 8.320386 23 C 7.172245 9.381767 5.086604 2.591389 8.148473 24 C 6.356332 8.528140 4.254213 3.505784 7.336728 25 C 5.535289 7.732960 2.876031 4.827176 6.649491 26 C 4.024795 4.375990 4.427238 11.338633 4.659329 27 C 4.397746 4.489361 5.188990 11.516504 4.785065 28 C 5.478862 5.063057 6.534935 12.832003 5.629614 29 C 6.168849 5.515404 7.205525 13.915005 6.300022 30 C 5.909776 5.419525 6.682267 13.777841 6.204751 31 C 4.904889 4.867848 5.356779 12.554331 5.432165 32 H 2.098250 2.150949 6.358929 9.621264 1.081043 33 H 3.229598 2.145821 6.159273 12.256653 3.146701 34 H 3.247296 5.035004 1.921903 8.151841 4.388999 35 H 5.092103 6.132447 3.316681 10.937181 6.148050 36 H 6.940897 8.961223 3.345228 7.701380 8.237598 37 H 6.909082 9.105252 4.065548 5.629589 8.107782 38 H 8.080448 10.303842 5.830705 3.487061 9.115099 39 H 6.612135 8.674784 4.894371 3.488426 7.473438 40 H 5.129796 7.225047 2.532079 5.640190 6.222718 41 H 4.192828 4.561601 4.940474 10.718510 4.593357 42 H 7.114323 6.239450 8.278168 14.917363 7.123217 43 H 6.703116 6.085371 7.437890 14.684242 6.970034 44 H 3.265678 3.955731 4.074291 10.945449 4.121023 45 H 2.526187 4.182537 2.756099 9.189911 3.750482 46 H 5.640556 6.967681 3.005578 9.657204 6.670423 47 H 6.641360 7.925731 3.474141 10.553551 7.747654 48 H 6.090937 6.952282 4.187140 11.338863 6.994972 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390305 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897331 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976792 2.526440 1.506924 2.481681 17 C 7.238817 4.809020 4.825398 3.916774 4.665151 18 C 6.685577 4.390984 4.275304 3.672913 4.351015 19 C 10.357011 8.948227 8.923163 8.919988 9.277817 20 C 7.390465 5.362297 5.285300 4.937235 5.489331 21 C 8.367595 6.395661 6.522424 6.143098 6.775311 22 C 9.239836 7.469636 7.586624 7.340317 7.892793 23 C 9.240834 7.658374 7.620763 7.538757 7.942784 24 C 8.365762 6.821825 6.596688 6.599958 6.885967 25 C 7.398140 5.630720 5.345485 5.240337 5.575149 26 C 3.312827 2.515548 1.525465 2.537308 2.998128 27 C 3.737136 3.583751 2.536300 3.621045 3.662781 28 C 4.395166 4.718870 3.806042 4.763718 4.652217 29 C 4.696279 5.076328 4.348339 5.118547 5.092280 30 C 4.360233 4.386168 3.844252 4.417104 4.634699 31 C 3.670211 3.103747 2.557295 3.122662 3.615288 32 H 3.131313 4.463667 5.222007 6.637351 7.638456 33 H 1.080377 2.860910 3.596859 4.875086 5.921859 34 H 4.398306 2.663167 1.930602 2.483082 3.078370 35 H 4.910987 2.738478 2.163866 1.091745 2.153379 36 H 8.161815 5.770154 5.884921 4.952566 5.661687 37 H 8.608459 6.547838 6.811031 6.305419 7.047641 38 H 10.071916 8.327693 8.545700 8.269217 8.869939 39 H 8.615414 7.278329 6.938637 7.076339 7.229043 40 H 6.857494 5.149396 4.634127 4.619149 4.804622 41 H 4.031782 3.830085 2.733258 3.865109 3.816632 42 H 5.526338 6.123266 5.431144 6.168452 6.055153 43 H 5.001473 5.062518 4.689728 5.088634 5.345512 44 H 2.721173 1.089682 2.184854 2.813641 4.225609 45 H 3.297895 1.089290 2.176761 2.737412 4.183104 46 H 6.078138 4.222278 2.783732 2.169244 1.091266 47 H 6.848156 4.710951 3.512017 2.171325 1.091859 48 H 5.883807 4.244583 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027197 2.500960 3.716559 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452214 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254478 5.762256 10.289557 6.767929 27 C 4.877450 7.243605 6.562394 10.531973 7.378786 28 C 6.127001 8.530919 7.911051 11.867735 8.756127 29 C 6.576008 8.989271 8.554290 12.911497 9.549889 30 C 5.870042 8.218755 7.962996 12.723879 9.093440 31 C 4.531298 6.861280 6.611911 11.480057 7.764791 32 H 6.783717 7.981275 7.079329 8.876263 7.159788 33 H 5.740070 7.647933 7.230397 11.273093 8.084909 34 H 2.442192 4.191646 3.177046 7.095485 3.782120 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742072 2.723901 4.581659 2.158266 38 H 6.858928 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673273 3.401474 40 H 3.784257 4.022109 2.686751 4.590301 2.148010 41 H 4.899971 7.146123 6.291429 9.776889 6.921499 42 H 7.639191 10.054556 9.629840 13.929530 10.619718 43 H 6.510717 8.774862 8.659404 13.612240 9.864805 44 H 3.388128 5.161089 5.010908 9.859648 6.123418 45 H 2.569083 3.955578 3.546946 8.106576 4.479201 46 H 2.769365 4.791856 4.198422 8.597325 5.102289 47 H 2.685191 4.464862 4.392070 9.447384 5.587830 48 H 3.436920 5.698828 5.407267 10.257777 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071567 9.026779 7.926123 6.719313 27 C 8.703328 9.610436 9.367398 8.153333 7.070784 28 C 10.083435 10.991889 10.726403 9.491416 8.431885 29 C 10.839679 11.847087 11.707867 10.528282 9.388229 30 C 10.316896 11.423180 11.445986 10.361336 9.133641 31 C 8.963298 10.092325 10.174550 9.141116 7.882807 32 H 7.927732 8.366103 8.089325 7.331470 6.835860 33 H 9.088183 10.046045 10.105984 9.215058 8.166684 34 H 5.106416 5.996912 5.840258 4.727597 3.540163 35 H 6.797107 8.065536 8.393976 7.543049 6.170793 36 H 2.929192 4.246256 5.260320 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264960 9.057824 8.683171 7.416204 6.434550 42 H 11.916414 12.913095 12.745514 11.545513 10.426897 43 H 11.040931 12.199299 12.305702 11.267752 10.007572 44 H 7.077482 8.229735 8.540657 7.772407 6.543814 45 H 5.410115 6.503482 6.798468 6.086542 4.904986 46 H 6.455410 7.445009 7.325282 6.172163 4.940575 47 H 6.782295 7.941027 8.096725 7.135072 5.821127 48 H 7.837366 8.942393 8.944931 7.837948 6.554831 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628167 5.615794 6.433713 7.193965 7.204583 33 H 3.163592 3.684510 4.089156 4.080312 3.605666 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988916 5.045923 4.093913 36 H 7.308986 8.319235 9.601310 10.029615 9.215255 37 H 8.331967 9.143327 10.509164 11.151465 10.504536 38 H 10.046892 10.631495 12.014685 12.839841 12.369453 39 H 8.150186 8.193480 9.479090 10.608556 10.582969 40 H 5.905602 6.140458 7.479539 8.485603 8.323458 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987092 4.919337 4.974356 4.039231 45 H 3.460954 4.488622 5.708049 6.128961 5.423104 46 H 3.319662 3.649163 4.728190 5.434034 5.217853 47 H 4.008036 4.724405 5.634199 5.957535 5.405631 48 H 2.672065 3.194741 3.927617 4.237062 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469321 0.000000 33 H 3.109178 4.161249 0.000000 34 H 4.434733 5.019577 4.977602 0.000000 35 H 2.827614 7.126664 4.781717 3.484905 0.000000 36 H 7.860470 8.791848 8.575359 5.232228 5.211302 37 H 9.129075 8.388864 9.262195 5.634249 6.806500 38 H 11.023195 9.118738 10.880959 7.019139 8.931714 39 H 9.438504 7.378132 9.491145 5.013364 8.081847 40 H 7.131151 6.475478 7.588354 2.757630 5.632770 41 H 3.363394 5.280683 4.246698 3.182434 4.521077 42 H 3.383813 7.972698 4.844670 6.933305 6.052138 43 H 2.132467 7.990541 4.104371 6.554244 4.562394 44 H 2.799286 5.158585 2.679469 3.644371 2.562168 45 H 4.098635 4.601355 3.784787 2.558892 3.028516 46 H 4.242485 7.413628 6.257000 2.654890 3.060090 47 H 4.429263 8.595241 6.840414 3.883505 2.514430 48 H 3.070039 7.888263 5.749655 3.755760 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951591 4.297980 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816237 10.101238 7.353711 5.458260 42 H 11.090893 12.233728 13.911032 11.584803 9.504028 43 H 9.722468 11.144732 13.113687 11.542241 9.239799 44 H 6.056755 7.088051 9.033704 8.287197 6.107821 45 H 4.864053 5.513218 7.319421 6.656426 4.598483 46 H 5.799452 6.885692 8.469040 6.399378 4.061730 47 H 5.351864 6.962871 8.869228 7.554725 5.163853 48 H 6.692003 8.110933 9.929673 8.105605 5.719788 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973435 4.512986 0.000000 45 H 4.571461 7.186706 6.069034 1.770219 0.000000 46 H 3.490846 6.387832 6.051268 4.763351 4.411025 47 H 4.893585 6.870734 5.983913 4.909982 4.828812 48 H 3.557777 5.132196 4.545773 4.418210 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299620 0.0724507 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598478198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3052 2952. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 79. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000171 0.000000608 0.000000185 2 9 0.000000395 0.000001042 0.000000634 3 9 -0.000000288 0.000000411 -0.000000064 4 8 -0.000000054 -0.000000091 -0.000000038 5 7 0.000000443 0.000000207 0.000000584 6 7 0.000000859 -0.000000737 0.000000142 7 7 0.000000861 -0.000000396 0.000000692 8 7 -0.000000159 0.000000146 -0.000000411 9 7 -0.000000552 -0.000001992 -0.000001146 10 6 0.000000930 -0.000000607 0.000000419 11 6 0.000000973 -0.000000386 0.000000117 12 6 0.000000371 0.000000182 0.000000335 13 6 -0.000000063 0.000000263 0.000000085 14 6 -0.000000162 0.000000607 0.000000229 15 6 -0.000000563 0.000000800 -0.000000091 16 6 -0.000000233 0.000000561 -0.000000044 17 6 -0.000000215 0.000000155 -0.000000012 18 6 -0.000000289 -0.000000097 0.000000189 19 6 -0.000000222 -0.000001820 -0.000000726 20 6 -0.000000168 -0.000000553 -0.000000316 21 6 -0.000000112 -0.000000660 -0.000000264 22 6 -0.000000311 -0.000001050 -0.000000523 23 6 -0.000000430 -0.000001260 -0.000000792 24 6 -0.000000446 -0.000001095 -0.000000835 25 6 -0.000000411 -0.000000767 -0.000000552 26 6 -0.000000032 0.000000610 0.000000194 27 6 -0.000000156 0.000000395 0.000000122 28 6 -0.000000141 0.000000623 0.000000097 29 6 -0.000000016 0.000000950 0.000000339 30 6 0.000000152 0.000001099 0.000000578 31 6 0.000000204 0.000000895 0.000000461 32 1 0.000000891 -0.000001052 0.000000255 33 1 0.000000900 0.000000211 0.000000706 34 1 -0.000000095 -0.000000111 -0.000000113 35 1 0.000000022 0.000000858 0.000000352 36 1 -0.000000042 0.000000151 0.000000014 37 1 0.000000021 -0.000000533 -0.000000186 38 1 -0.000000094 -0.000001230 -0.000000507 39 1 -0.000000606 -0.000001290 -0.000000897 40 1 -0.000000486 -0.000000577 -0.000000603 41 1 -0.000000251 0.000000106 -0.000000135 42 1 -0.000000015 0.000001091 0.000000387 43 1 0.000000292 0.000001375 0.000000694 44 1 0.000000602 0.000000455 0.000000557 45 1 0.000000481 -0.000000000 0.000000316 46 1 -0.000000708 0.000000536 -0.000000286 47 1 -0.000000679 0.000001001 -0.000000111 48 1 -0.000000570 0.000000969 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000599 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 0.000000060 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= 2.41D-11 DEPred=-8.90D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.46000090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 -0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 0.00000 0.00000 -0.00000 -0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 0.00000 0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 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-3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D12 -3.11586 -0.00000 0.00000 -0.00000 -0.00000 -3.11586 D13 0.03466 0.00000 0.00000 0.00000 0.00000 0.03466 D14 -1.56071 -0.00000 0.00000 -0.00001 -0.00001 -1.56073 D15 2.58009 -0.00000 0.00000 -0.00002 -0.00002 2.58007 D16 0.54034 -0.00000 0.00000 -0.00002 -0.00002 0.54033 D17 1.55078 -0.00000 0.00000 -0.00002 -0.00002 1.55076 D18 -0.59160 -0.00000 0.00000 -0.00002 -0.00002 -0.59162 D19 -2.63135 -0.00000 0.00000 -0.00002 -0.00002 -2.63137 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D24 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D25 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D26 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01298 -0.00000 0.00000 0.00000 0.00000 0.01298 D29 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0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.376686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926419 6.673208 2 9 0 -1.990506 10.818687 2.821763 3 9 0 2.366487 9.377836 -0.055842 4 8 0 1.084618 8.418788 4.468691 5 7 0 1.126024 11.196771 5.089685 6 7 0 2.141848 10.917911 5.937933 7 7 0 2.704289 12.620380 4.567926 8 7 0 -0.492099 7.381583 6.489921 9 7 0 3.768875 4.254778 11.990747 10 6 0 3.060109 11.794843 5.586309 11 6 0 1.482628 12.211050 4.283781 12 6 0 -0.101950 10.427923 5.115417 13 6 0 -0.055169 9.191392 4.179111 14 6 0 -1.350969 8.338844 4.373506 15 6 0 -1.368163 7.117340 3.443820 16 6 0 -1.477976 7.879391 5.803048 17 6 0 -2.193717 7.228969 8.033981 18 6 0 -0.874371 7.013041 7.765465 19 6 0 2.985229 4.722743 11.279111 20 6 0 0.121156 6.430270 8.682391 21 6 0 -0.114478 6.371682 10.060247 22 6 0 0.818120 5.810350 10.914303 23 6 0 2.013885 5.302238 10.397594 24 6 0 2.264552 5.362495 9.024183 25 6 0 1.322727 5.923001 8.178264 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178329 9.295790 1.965425 28 6 0 1.282404 9.735487 0.657631 29 6 0 0.319153 10.525747 0.057530 30 6 0 -0.792654 10.886031 0.808268 31 6 0 -0.894026 10.445758 2.114495 32 1 0 4.017906 11.846050 6.084964 33 1 0 0.829217 12.615820 3.524551 34 1 0 0.914572 7.975124 5.322580 35 1 0 -2.207736 8.974004 4.140209 36 1 0 -2.743971 7.003249 8.934607 37 1 0 -1.027633 6.782442 10.475258 38 1 0 0.628729 5.771016 11.980543 39 1 0 3.191965 4.968463 8.625194 40 1 0 1.511658 5.964426 7.112855 41 1 0 1.953730 8.678750 2.398037 42 1 0 0.439318 10.848505 -0.969363 43 1 0 -1.581461 11.502774 0.394737 44 1 0 -0.929546 11.081285 4.840444 45 1 0 -0.240733 10.104603 6.146317 46 1 0 -0.485609 6.499243 3.616777 47 1 0 -2.258766 6.512952 3.627396 48 1 0 -1.376616 7.427131 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916683 0.000000 3 F 8.714878 5.416646 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481319 3.872877 5.596760 2.846847 0.000000 6 N 5.975063 5.176554 6.192547 3.085778 1.352474 7 N 7.665028 5.323184 5.657511 4.504060 2.188566 8 N 2.551392 5.245408 7.416439 2.765357 4.374316 9 N 9.342163 12.661976 13.165588 9.006971 10.139061 10 C 7.252827 5.839890 6.177128 4.068094 2.084470 11 C 6.630510 4.017317 5.257436 3.817572 1.343656 12 C 4.117678 2.996696 5.825614 2.421326 1.449037 13 C 4.045118 2.869846 4.882008 1.407085 2.499181 14 C 2.847034 2.994418 5.875211 2.438756 3.849175 15 C 3.697942 3.804503 5.595096 2.959774 5.056837 16 C 1.734686 4.217845 7.166019 2.939106 4.277232 17 C 1.718449 6.332029 9.531963 4.987428 5.952562 18 C 2.540095 6.337894 8.790237 4.084419 5.353968 19 C 8.187594 11.551849 12.269226 7.978401 9.147604 20 C 3.984893 7.619992 9.491384 4.757912 6.052835 21 C 4.699827 8.700057 10.841006 6.074040 7.037529 22 C 6.072424 9.922754 11.639093 6.958511 7.939427 23 C 6.758344 10.191152 11.225380 6.762271 7.981710 24 C 6.291582 9.292232 9.928757 5.611210 7.128485 25 C 4.977368 7.977303 8.990318 4.477340 6.114790 26 C 5.273272 2.370106 3.620679 2.360342 3.013546 27 C 6.427485 3.618570 2.346055 2.654102 3.657522 28 C 7.590125 4.070470 1.346178 4.036954 4.669359 29 C 7.835445 3.614045 2.349921 4.948086 5.140418 30 C 6.923300 2.343832 3.605760 4.796888 4.701959 31 C 5.609940 1.357046 4.059773 3.683189 3.673742 32 H 8.040567 6.914114 6.821200 4.791935 3.126520 33 H 6.811651 3.416788 5.066257 4.309491 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236967 35 H 2.847220 2.277794 6.220405 3.354960 4.117784 36 H 2.453749 7.245146 10.610543 6.050309 6.880836 37 H 4.423548 8.705997 11.364866 6.574045 7.288959 38 H 6.769142 10.780661 12.684776 7.977872 8.784648 39 H 7.115257 9.734626 9.771611 5.798463 7.453841 40 H 4.919224 7.364950 7.985758 3.632886 5.623110 41 H 6.569930 4.507313 2.584688 2.260652 3.777631 42 H 8.867062 4.503062 2.590631 5.991024 6.107775 43 H 7.359316 2.554554 4.506071 5.763337 5.428319 44 H 4.184246 2.295576 6.143223 3.359158 2.073843 45 H 3.537532 3.824171 6.767020 2.722674 2.043850 46 H 4.194052 4.642668 5.468901 2.622217 5.180114 47 H 3.433948 4.388663 6.570142 3.939314 5.960976 48 H 4.592913 3.472678 4.882117 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443871 6.430860 0.000000 9 N 9.147738 11.234541 7.628361 0.000000 10 C 1.317518 1.358390 5.736861 9.918253 0.000000 11 C 2.200682 1.319373 5.664836 11.310460 2.087643 12 C 2.439518 3.602998 3.364769 10.018042 3.476899 13 C 3.301698 4.418569 2.967518 10.000756 4.296874 14 C 4.615061 5.900379 2.476534 10.045633 5.733449 15 C 5.743268 6.937718 3.180573 10.374650 6.788144 16 C 4.727994 6.441572 1.300600 8.885655 5.997663 17 C 6.066204 8.066679 2.302805 7.749472 7.378414 18 C 5.261698 7.380605 1.381654 6.857168 6.564640 19 C 8.223113 10.367816 6.488265 1.157375 9.078998 20 C 5.635084 7.868854 2.467387 5.383664 6.855787 21 C 6.538553 8.783921 3.729574 4.825820 7.713936 22 C 7.252841 9.497929 4.874485 3.505066 8.320349 23 C 7.172220 9.381731 5.086604 2.591389 8.148434 24 C 6.356308 8.528100 4.254213 3.505784 7.336689 25 C 5.535266 7.732926 2.876031 4.827176 6.649456 26 C 4.024817 4.376001 4.427236 11.338632 4.659352 27 C 4.397780 4.489372 5.188987 11.516501 4.785098 28 C 5.478901 5.063079 6.534932 12.831999 5.629658 29 C 6.168886 5.515436 7.205523 13.915002 6.300067 30 C 5.909804 5.419558 6.682266 13.777840 6.204789 31 C 4.904909 4.867872 5.356778 12.554331 5.432192 32 H 2.098250 2.150949 6.358900 9.621210 1.081043 33 H 3.229598 2.145821 6.159265 12.256634 3.146701 34 H 3.247285 5.034977 1.921900 8.151838 4.388979 35 H 5.092099 6.132454 3.316680 10.937181 6.148051 36 H 6.940883 8.961228 3.345228 7.701380 8.237586 37 H 6.909054 9.105237 4.065547 5.629589 8.107751 38 H 8.080421 10.303817 5.830704 3.487061 9.115061 39 H 6.612114 8.674738 4.894371 3.488426 7.473398 40 H 5.129776 7.225009 2.532079 5.640190 6.222686 41 H 4.192863 4.561601 4.940470 10.718506 4.593386 42 H 7.114363 6.239487 8.278165 14.917360 7.123267 43 H 6.703142 6.085409 7.437889 14.684242 6.970072 44 H 3.265675 3.955735 4.074301 10.945463 4.121023 45 H 2.526180 4.182536 2.756100 9.189927 3.750477 46 H 5.640561 6.967672 3.005582 9.657205 6.670424 47 H 6.641359 7.925729 3.474144 10.553551 7.747654 48 H 6.090947 6.952285 4.187143 11.338864 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976794 2.526440 1.506924 2.481680 17 C 7.238829 4.809034 4.825403 3.916774 4.665144 18 C 6.685572 4.390993 4.275306 3.672913 4.351014 19 C 10.356988 8.948234 8.923163 8.919988 9.277817 20 C 7.390453 5.362305 5.285302 4.937235 5.489331 21 C 8.367588 6.395670 6.522426 6.143099 6.775311 22 C 9.239825 7.469645 7.586626 7.340317 7.892792 23 C 9.240813 7.658381 7.620763 7.538757 7.942784 24 C 8.365736 6.821829 6.596687 6.599958 6.885968 25 C 7.398117 5.630725 5.345484 5.240337 5.575149 26 C 3.312824 2.515549 1.525464 2.537307 2.998125 27 C 3.737127 3.583753 2.536301 3.621042 3.662775 28 C 4.395164 4.718872 3.806042 4.763716 4.652209 29 C 4.696288 5.076329 4.348339 5.118545 5.092272 30 C 4.360250 4.386168 3.844251 4.417103 4.634693 31 C 3.670223 3.103745 2.557294 3.122662 3.615284 32 H 3.131313 4.463667 5.222014 6.637349 7.638461 33 H 1.080377 2.860912 3.596846 4.875086 5.921848 34 H 4.398279 2.663167 1.930602 2.483084 3.078378 35 H 4.910994 2.738475 2.163866 1.091745 2.153379 36 H 8.161833 5.770172 5.884927 4.952566 5.661678 37 H 8.608460 6.547848 6.811034 6.305419 7.047640 38 H 10.071909 8.327703 8.545703 8.269218 8.869938 39 H 8.615380 7.278332 6.938635 7.076339 7.229044 40 H 6.857465 5.149398 4.634125 4.619148 4.804623 41 H 4.031763 3.830089 2.733258 3.865106 3.816627 42 H 5.526350 6.123267 5.431144 6.168450 6.055144 43 H 5.001496 5.062516 4.689727 5.088633 5.345506 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737406 4.183100 46 H 6.078124 4.222280 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244581 2.834235 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254482 5.762257 10.289556 6.767929 27 C 4.877448 7.243605 6.562392 10.531969 7.378783 28 C 6.126998 8.530919 7.911049 11.867731 8.756125 29 C 6.576006 8.989273 8.554290 12.911494 9.549888 30 C 5.870041 8.218759 7.962997 12.723878 9.093441 31 C 4.531299 6.861286 6.611914 11.480057 7.764792 32 H 6.783700 7.981250 7.079296 8.876209 7.159745 33 H 5.740075 7.647957 7.230401 11.273076 8.084905 34 H 2.442192 4.191646 3.177044 7.095482 3.782117 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401473 40 H 3.784256 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146121 6.291425 9.776884 6.921495 42 H 7.639189 10.054557 9.629839 13.929527 10.619716 43 H 6.510718 8.774868 8.659406 13.612240 9.864806 44 H 3.388142 5.161118 5.010928 9.859663 6.123436 45 H 2.569081 3.955590 3.546956 8.106591 4.479214 46 H 2.769365 4.791849 4.198421 8.597326 5.102290 47 H 2.685190 4.464851 4.392067 9.447384 5.587829 48 H 3.436919 5.698822 5.407266 10.257778 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032416 9.071568 9.026778 7.926120 6.719310 27 C 8.703327 9.610435 9.367394 8.153328 7.070779 28 C 10.083434 10.991887 10.726399 9.491410 8.431879 29 C 10.839679 11.847087 11.707864 10.528277 9.388224 30 C 10.316898 11.423182 11.445985 10.361333 9.133638 31 C 8.963301 10.092328 10.174550 9.141114 7.882805 32 H 7.927684 8.366051 8.089273 7.331422 6.835818 33 H 9.088187 10.046043 10.105970 9.215035 8.166665 34 H 5.106413 5.996909 5.840255 4.727594 3.540160 35 H 6.797107 8.065536 8.393975 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271186 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057821 8.683166 7.416197 6.434543 42 H 11.916414 12.913095 12.745511 11.545508 10.426892 43 H 11.040934 12.199301 12.305702 11.267750 10.007570 44 H 7.077502 8.229754 8.540672 7.772419 6.543826 45 H 5.410128 6.503497 6.798482 6.086555 4.904998 46 H 6.455410 7.445009 7.325282 6.172164 4.940576 47 H 6.782293 7.941025 8.096725 7.135073 5.821128 48 H 7.837366 8.942393 8.944931 7.837949 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628195 5.615837 6.433770 7.194021 7.204627 33 H 3.163573 3.684475 4.089123 4.080295 3.605667 34 H 3.200499 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988915 5.045923 4.093914 36 H 7.308991 8.319235 9.601309 10.029617 9.215260 37 H 8.331969 9.143327 10.509164 11.151467 10.504539 38 H 10.046893 10.631495 12.014685 12.839842 12.369456 39 H 8.150182 8.193473 9.479082 10.608549 10.582964 40 H 5.905597 6.140450 7.479530 8.485596 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974348 4.039222 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319657 3.649154 4.728180 5.434024 5.217845 47 H 4.008033 4.724400 5.634191 5.957527 5.405625 48 H 2.672062 3.194736 3.927609 4.237053 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469352 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019560 4.977575 0.000000 35 H 2.827616 7.126664 4.781730 3.484906 0.000000 36 H 7.860477 8.791824 8.575391 5.232229 5.211303 37 H 9.129079 8.388818 9.262209 5.634246 6.806499 38 H 11.023199 9.118685 10.880962 7.019136 8.931714 39 H 9.438500 7.378085 9.491112 5.013361 8.081846 40 H 7.131147 6.475441 7.588327 2.757627 5.632769 41 H 3.363394 5.280725 4.246656 3.182435 4.521077 42 H 3.383813 7.972761 4.844655 6.933306 6.052137 43 H 2.132468 7.990585 4.104385 6.554245 4.562395 44 H 2.799278 5.158583 2.679482 3.644373 2.562173 45 H 4.098630 4.601348 3.784793 2.558896 3.028502 46 H 4.242480 7.413632 6.256980 2.654900 3.060090 47 H 4.429260 8.595242 6.840410 3.883512 2.514430 48 H 3.070033 7.888278 5.749642 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816235 10.101236 7.353703 5.458250 42 H 11.090894 12.233730 13.911033 11.584795 9.504020 43 H 9.722475 11.144736 13.113691 11.542237 9.239794 44 H 6.056788 7.088074 9.033725 8.287205 6.107829 45 H 4.864068 5.513229 7.319436 6.656439 4.598493 46 H 5.799443 6.885691 8.469040 6.399381 4.061732 47 H 5.351850 6.962867 8.869225 7.554727 5.163855 48 H 6.691995 8.110931 9.929673 8.105607 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477813 5.973427 4.512976 0.000000 45 H 4.571469 7.186707 6.069028 1.770219 0.000000 46 H 3.490838 6.387821 6.051261 4.763355 4.411027 47 H 4.893579 6.870725 5.983907 4.909987 4.828806 48 H 3.557773 5.132186 4.545765 4.418209 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597176064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2919 2769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000272 0.000000710 0.000000254 2 9 0.000000275 0.000001091 0.000000609 3 9 -0.000000315 0.000000475 -0.000000017 4 8 -0.000000150 0.000000035 -0.000000194 5 7 0.000000869 -0.000000447 -0.000000002 6 7 0.000000664 -0.000000554 0.000000558 7 7 0.000000865 -0.000000585 0.000000234 8 7 -0.000000200 -0.000000104 0.000000153 9 7 -0.000000503 -0.000002011 -0.000001090 10 6 0.000000737 -0.000000785 0.000000147 11 6 0.000000780 0.000000481 0.000001007 12 6 0.000000482 0.000000096 0.000000378 13 6 0.000000128 0.000000316 0.000000303 14 6 -0.000000096 0.000000712 0.000000039 15 6 -0.000000603 0.000000757 -0.000000084 16 6 -0.000000065 0.000000182 0.000000153 17 6 0.000000095 0.000000279 0.000000001 18 6 -0.000000105 -0.000000141 -0.000000367 19 6 -0.000000332 -0.000001777 -0.000000822 20 6 -0.000000290 -0.000000452 -0.000000410 21 6 -0.000000141 -0.000000714 -0.000000442 22 6 -0.000000261 -0.000001016 -0.000000464 23 6 -0.000000367 -0.000001289 -0.000000752 24 6 -0.000000506 -0.000001132 -0.000000848 25 6 -0.000000446 -0.000000668 -0.000000547 26 6 0.000000123 0.000000501 0.000000248 27 6 -0.000000068 0.000000374 -0.000000019 28 6 -0.000000169 0.000000589 0.000000108 29 6 0.000000020 0.000000942 0.000000383 30 6 0.000000195 0.000001094 0.000000492 31 6 0.000000135 0.000000951 0.000000360 32 1 0.000000941 -0.000001101 0.000000210 33 1 0.000000882 0.000000200 0.000000723 34 1 -0.000000254 -0.000000108 -0.000000208 35 1 -0.000000030 0.000000928 0.000000293 36 1 -0.000000073 0.000000247 0.000000036 37 1 0.000000056 -0.000000525 -0.000000161 38 1 -0.000000074 -0.000001215 -0.000000475 39 1 -0.000000592 -0.000001315 -0.000000884 40 1 -0.000000507 -0.000000622 -0.000000493 41 1 -0.000000248 0.000000131 -0.000000102 42 1 -0.000000001 0.000001106 0.000000416 43 1 0.000000286 0.000001383 0.000000721 44 1 0.000000626 0.000000413 0.000000572 45 1 0.000000445 0.000000062 0.000000378 46 1 -0.000000668 0.000000537 -0.000000256 47 1 -0.000000691 0.000000989 -0.000000103 48 1 -0.000000577 0.000000978 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000089 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.23D-11 DEPred=-1.38D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.61005170D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -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 0.000260 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.588616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926449 6.673217 2 9 0 -1.990494 10.818684 2.821772 3 9 0 2.366501 9.377847 -0.055837 4 8 0 1.084624 8.418765 4.468686 5 7 0 1.126025 11.196772 5.089668 6 7 0 2.141899 10.917898 5.937852 7 7 0 2.704229 12.620447 4.567897 8 7 0 -0.492102 7.381564 6.489920 9 7 0 3.768854 4.254757 11.990760 10 6 0 3.060122 11.794867 5.586220 11 6 0 1.482561 12.211106 4.283800 12 6 0 -0.101933 10.427904 5.115426 13 6 0 -0.055158 9.191378 4.179113 14 6 0 -1.350962 8.338834 4.373505 15 6 0 -1.368157 7.117329 3.443822 16 6 0 -1.477973 7.879384 5.803049 17 6 0 -2.193712 7.228999 8.033992 18 6 0 -0.874373 7.013041 7.765470 19 6 0 2.985212 4.722724 11.279122 20 6 0 0.121150 6.430264 8.682396 21 6 0 -0.114489 6.371671 10.060252 22 6 0 0.818105 5.810335 10.914310 23 6 0 2.013871 5.302223 10.397603 24 6 0 2.264543 5.362484 9.024193 25 6 0 1.322722 5.922994 8.178273 26 6 0 0.069162 9.649628 2.729425 27 6 0 1.178341 9.295788 1.965428 28 6 0 1.282417 9.735492 0.657637 29 6 0 0.319166 10.525755 0.057539 30 6 0 -0.792641 10.886035 0.808278 31 6 0 -0.894014 10.445756 2.114502 32 1 0 4.017945 11.846070 6.084827 33 1 0 0.829100 12.615898 3.524626 34 1 0 0.914575 7.975097 5.322572 35 1 0 -2.207726 8.973997 4.140205 36 1 0 -2.743965 7.003301 8.934624 37 1 0 -1.027645 6.782429 10.475261 38 1 0 0.628710 5.770997 11.980549 39 1 0 3.191957 4.968452 8.625207 40 1 0 1.511658 5.964422 7.112865 41 1 0 1.953741 8.678747 2.398037 42 1 0 0.439333 10.848520 -0.969352 43 1 0 -1.581448 11.502782 0.394751 44 1 0 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6.332012 9.531969 4.987428 5.952556 18 C 2.540095 6.337886 8.790246 4.084423 5.353981 19 C 8.187595 11.551846 12.269241 7.978408 9.147635 20 C 3.984893 7.619986 9.491395 4.757917 6.052857 21 C 4.699826 8.700052 10.841018 6.074049 7.037556 22 C 6.072423 9.922749 11.639106 6.958520 7.939457 23 C 6.758345 10.191148 11.225394 6.762277 7.981739 24 C 6.291584 9.292228 9.928771 5.611213 7.128509 25 C 4.977371 7.977298 8.990331 4.477342 6.114810 26 C 5.273265 2.370106 3.620679 2.360342 3.013530 27 C 6.427485 3.618571 2.346055 2.654101 3.657506 28 C 7.590125 4.070470 1.346178 4.036953 4.669336 29 C 7.835440 3.614045 2.349921 4.948086 5.140390 30 C 6.923290 2.343832 3.605760 4.796888 4.701930 31 C 5.609928 1.357046 4.059773 3.683189 3.673717 32 H 8.040599 6.914071 6.821081 4.791941 3.126520 33 H 6.811584 3.416737 5.066388 4.309579 2.133411 34 H 4.120417 4.772778 5.744831 0.977179 3.236997 35 H 2.847218 2.277790 6.220403 3.354959 4.117780 36 H 2.453748 7.245125 10.610548 6.050309 6.880823 37 H 4.423544 8.705994 11.364878 6.574056 7.288987 38 H 6.769140 10.780657 12.684789 7.977883 8.784680 39 H 7.115260 9.734622 9.771626 5.798463 7.453864 40 H 4.919229 7.364945 7.985770 3.632884 5.623125 41 H 6.569933 4.507313 2.584688 2.260651 3.777624 42 H 8.867058 4.503062 2.590630 5.991024 6.107745 43 H 7.359302 2.554553 4.506071 5.763337 5.428287 44 H 4.184189 2.295585 6.143237 3.359159 2.073839 45 H 3.537523 3.824190 6.767011 2.722665 2.043854 46 H 4.194067 4.642674 5.468920 2.622208 5.180121 47 H 3.433971 4.388667 6.570155 3.939308 5.960979 48 H 4.592926 3.472688 4.882127 3.366114 5.265082 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443917 6.430909 0.000000 9 N 9.147793 11.234637 7.628361 0.000000 10 C 1.317518 1.358390 5.736917 9.918351 0.000000 11 C 2.200682 1.319373 5.664868 11.310520 2.087643 12 C 2.439521 3.602996 3.364766 10.018031 3.476900 13 C 3.301681 4.418584 2.967520 10.000756 4.296869 14 C 4.615065 5.900387 2.476534 10.045634 5.733455 15 C 5.743258 6.937736 3.180568 10.374649 6.788144 16 C 4.728024 6.441591 1.300600 8.885656 5.997694 17 C 6.066243 8.066681 2.302805 7.749472 7.378449 18 C 5.261748 7.380641 1.381654 6.857168 6.564697 19 C 8.223170 10.367908 6.488265 1.157375 9.079095 20 C 5.635141 7.868911 2.467387 5.383665 6.855861 21 C 6.538628 8.783982 3.729577 4.825820 7.714025 22 C 7.252914 9.498002 4.874487 3.505066 8.320445 23 C 7.172278 9.381816 5.086604 2.591389 8.148526 24 C 6.356349 8.528184 4.254211 3.505784 7.336768 25 C 5.535305 7.732997 2.876029 4.827177 6.649525 26 C 4.024767 4.375993 4.427240 11.338636 4.659310 27 C 4.397707 4.489380 5.188994 11.516511 4.785042 28 C 5.478819 5.063067 6.534939 12.832011 5.629582 29 C 6.168809 5.515395 7.205528 13.915011 6.299984 30 C 5.909744 5.419504 6.682268 13.777844 6.204715 31 C 4.904863 4.867831 5.356780 12.554332 5.432137 32 H 2.098250 2.150949 6.358965 9.621337 1.081043 33 H 3.229599 2.145820 6.159286 12.256683 3.146700 34 H 3.247302 5.035044 1.921907 8.151845 4.389023 35 H 5.092104 6.132440 3.316681 10.937182 6.148048 36 H 6.940921 8.961219 3.345228 7.701382 8.237618 37 H 6.909138 9.105288 4.065551 5.629589 8.107841 38 H 8.080502 10.303890 5.830707 3.487061 9.115164 39 H 6.612141 8.674829 4.894369 3.488426 7.473471 40 H 5.129794 7.225078 2.532075 5.640190 6.222739 41 H 4.192790 4.561636 4.940479 10.718518 4.593343 42 H 7.114281 6.239439 8.278170 14.917369 7.123176 43 H 6.703087 6.085339 7.437890 14.684244 6.969996 44 H 3.265684 3.955720 4.074278 10.945438 4.121022 45 H 2.526201 4.182536 2.756095 9.189899 3.750490 46 H 5.640547 6.967708 3.005575 9.657203 6.670431 47 H 6.641358 7.925743 3.474138 10.553550 7.747660 48 H 6.090922 6.952293 4.187139 11.338862 6.994967 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390324 1.551730 0.000000 14 C 4.799103 2.544549 1.563242 0.000000 15 C 5.897349 3.918863 2.562479 1.535149 0.000000 16 C 5.462297 2.976787 2.526440 1.506924 2.481681 17 C 7.238806 4.809008 4.825395 3.916775 4.665155 18 C 6.685585 4.390977 4.275304 3.672913 4.351016 19 C 10.357044 8.948223 8.923163 8.919988 9.277817 20 C 7.390482 5.362291 5.285300 4.937236 5.489331 21 C 8.367614 6.395662 6.522428 6.143100 6.775311 22 C 9.239861 7.469636 7.586627 7.340319 7.892792 23 C 9.240863 7.658370 7.620763 7.538758 7.942783 24 C 8.365791 6.821815 6.596685 6.599957 6.885967 25 C 7.398163 5.630709 5.345481 5.240336 5.575150 26 C 3.312845 2.515549 1.525465 2.537308 2.998131 27 C 3.737175 3.583751 2.536301 3.621045 3.662784 28 C 4.395199 4.718871 3.806043 4.763719 4.652220 29 C 4.696294 5.076329 4.348339 5.118547 5.092283 30 C 4.360230 4.386170 3.844252 4.417104 4.634702 31 C 3.670207 3.103748 2.557295 3.122662 3.615291 32 H 3.131313 4.463668 5.222002 6.637355 7.638455 33 H 1.080377 2.860907 3.596889 4.875095 5.921887 34 H 4.398343 2.663167 1.930601 2.483081 3.078366 35 H 4.910979 2.738479 2.163866 1.091745 2.153379 36 H 8.161796 5.770140 5.884917 4.952566 5.661693 37 H 8.608475 6.547844 6.811038 6.305422 7.047641 38 H 10.071941 8.327696 8.545705 8.269220 8.869938 39 H 8.615444 7.278316 6.938632 7.076337 7.229043 40 H 6.857515 5.149379 4.634119 4.619147 4.804624 41 H 4.031832 3.830085 2.733257 3.865110 3.816635 42 H 5.526352 6.123267 5.431144 6.168452 6.055156 43 H 5.001457 5.062519 4.689728 5.088632 5.345515 44 H 2.721158 1.089682 2.184853 2.813631 4.225603 45 H 3.297889 1.089290 2.176761 2.737416 4.183105 46 H 6.078168 4.222276 2.783732 2.169243 1.091266 47 H 6.848168 4.710950 3.512017 2.171325 1.091859 48 H 5.883825 4.244584 2.834235 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699798 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027195 2.500960 3.716560 1.399087 22 C 5.973100 4.402258 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265792 1.434014 2.792276 24 C 5.542291 4.933601 3.763179 2.452215 2.418908 25 C 4.160894 3.753901 2.487134 3.717497 1.398299 26 C 3.869697 6.254476 5.762256 10.289560 6.767930 27 C 4.877452 7.243606 6.562397 10.531979 7.378790 28 C 6.127002 8.530920 7.911054 11.867742 8.756132 29 C 6.576008 8.989269 8.554291 12.911503 9.549891 30 C 5.870040 8.218751 7.962995 12.723881 9.093440 31 C 4.531296 6.861275 6.611910 11.480058 7.764790 32 H 6.783739 7.981308 7.079372 8.876334 7.159842 33 H 5.740067 7.647906 7.230394 11.273120 8.084916 34 H 2.442193 4.191648 3.177049 7.095489 3.782123 35 H 2.120323 4.266942 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205084 6.597058 2.932725 37 H 4.820339 2.742067 2.723902 4.581659 2.158266 38 H 6.858929 5.066275 4.644224 2.672822 3.401479 39 H 6.184363 5.870693 4.631904 2.673274 3.401474 40 H 3.784256 4.022113 2.686752 4.590302 2.148011 41 H 4.899974 7.146126 6.291434 9.776897 6.921505 42 H 7.639191 10.054554 9.629841 13.929536 10.619721 43 H 6.510715 8.774856 8.659401 13.612241 9.864804 44 H 3.388112 5.161061 5.010889 9.859636 6.123401 45 H 2.569083 3.955567 3.546938 8.106564 4.479191 46 H 2.769365 4.791861 4.198423 8.597324 5.102289 47 H 2.685192 4.464869 4.392071 9.447384 5.587830 48 H 3.436920 5.698832 5.407268 10.257776 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032419 9.071572 9.026781 7.926122 6.719312 27 C 8.703335 9.610444 9.367403 8.153336 7.070786 28 C 10.083442 10.991896 10.726409 9.491420 8.431888 29 C 10.839684 11.847092 11.707871 10.528284 9.388229 30 C 10.316899 11.423183 11.445988 10.361335 9.133639 31 C 8.963301 10.092328 10.174551 9.141114 7.882804 32 H 7.927803 8.366181 8.089393 7.331520 6.835903 33 H 9.088188 10.046056 10.106006 9.215084 8.166704 34 H 5.106424 5.996919 5.840262 4.727596 3.540161 35 H 6.797110 8.065538 8.393977 7.543048 6.170792 36 H 2.929187 4.246253 5.260322 5.271192 4.275170 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264969 9.057834 8.683178 7.416208 6.434553 42 H 11.916419 12.913101 12.745519 11.545516 10.426898 43 H 11.040932 12.199300 12.305702 11.267750 10.007570 44 H 7.077470 8.229724 8.540644 7.772390 6.543795 45 H 5.410113 6.503477 6.798456 6.086523 4.904966 46 H 6.455408 7.445008 7.325281 6.172163 4.940575 47 H 6.782293 7.941025 8.096725 7.135073 5.821129 48 H 7.837366 8.942392 8.944931 7.837948 6.554831 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628140 5.615757 6.433665 7.193913 7.204538 33 H 3.163639 3.684589 4.089237 4.080370 3.605692 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762426 4.037159 4.988913 5.045919 4.093910 36 H 7.308983 8.319235 9.601309 10.029611 9.215248 37 H 8.331974 9.143336 10.509172 11.151472 10.504541 38 H 10.046898 10.631504 12.014695 12.839848 12.369458 39 H 8.150184 8.193481 9.479092 10.608557 10.582967 40 H 5.905598 6.140457 7.479539 8.485601 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739250 3.987098 4.919346 4.974366 4.039239 45 H 3.460955 4.488620 5.708048 6.128962 5.423108 46 H 3.319666 3.649168 4.728196 5.434039 5.217858 47 H 4.008038 4.724408 5.634202 5.957537 5.405632 48 H 2.672069 3.194743 3.927619 4.237065 3.851081 31 32 33 34 35 31 C 0.000000 32 H 6.469288 0.000000 33 H 3.109194 4.161249 0.000000 34 H 4.434733 5.019598 4.977645 0.000000 35 H 2.827611 7.126664 4.781705 3.484904 0.000000 36 H 7.860463 8.791882 8.575321 5.232230 5.211300 37 H 9.129080 8.388942 9.262192 5.634260 6.806504 38 H 11.023199 9.118825 10.880968 7.019148 8.931717 39 H 9.438500 7.378172 9.491178 5.013360 8.081845 40 H 7.131146 6.475502 7.588379 2.757621 5.632767 41 H 3.363394 5.280652 4.246785 3.182434 4.521076 42 H 3.383813 7.972641 4.844726 6.933305 6.052134 43 H 2.132467 7.990495 4.104374 6.554244 4.562390 44 H 2.799292 5.158586 2.679444 3.644367 2.562159 45 H 4.098640 4.601366 3.784774 2.558886 3.028525 46 H 4.242489 7.413630 6.257043 2.654883 3.060090 47 H 4.429265 8.595245 6.840432 3.883501 2.514430 48 H 3.070043 7.888251 5.749690 3.755754 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316916 0.000000 38 H 4.708627 2.456094 0.000000 39 H 6.282637 4.951591 4.297981 0.000000 40 H 4.744302 4.292190 4.950894 2.470332 0.000000 41 H 8.222076 8.816248 10.101249 7.353713 5.458260 42 H 11.090890 12.233735 13.911040 11.584804 9.504027 43 H 9.722459 11.144735 13.113690 11.542239 9.239794 44 H 6.056724 7.088043 9.033696 8.287179 6.107799 45 H 4.864040 5.513222 7.319420 6.656403 4.598457 46 H 5.799459 6.885691 8.469038 6.399379 4.061733 47 H 5.351873 6.962868 8.869224 7.554728 5.163859 48 H 6.692008 8.110933 9.929672 8.105605 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477820 5.973446 4.512994 0.000000 45 H 4.571456 7.186708 6.069040 1.770218 0.000000 46 H 3.490851 6.387837 6.051273 4.763345 4.411022 47 H 4.893588 6.870737 5.983914 4.909973 4.828814 48 H 3.557777 5.132199 4.545778 4.418209 4.744746 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299621 0.0724505 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592196703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000009 0.000000 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1441 986. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 0.000000651 0.000000151 2 9 0.000000428 0.000001050 0.000000599 3 9 -0.000000284 0.000000403 -0.000000073 4 8 -0.000000033 -0.000000088 0.000000016 5 7 0.000000213 0.000000332 0.000000881 6 7 0.000000738 -0.000000583 -0.000000101 7 7 0.000001235 -0.000000332 0.000000889 8 7 -0.000000189 0.000000146 -0.000000284 9 7 -0.000000558 -0.000002007 -0.000001136 10 6 0.000000927 -0.000000563 0.000000413 11 6 0.000001093 -0.000000817 -0.000000017 12 6 0.000000338 0.000000130 0.000000384 13 6 -0.000000104 0.000000508 -0.000000111 14 6 -0.000000286 0.000000402 0.000000182 15 6 -0.000000451 0.000000847 -0.000000090 16 6 -0.000000095 0.000000656 0.000000046 17 6 -0.000000258 0.000000045 -0.000000014 18 6 -0.000000169 0.000000054 -0.000000068 19 6 -0.000000250 -0.000001768 -0.000000791 20 6 -0.000000152 -0.000000605 -0.000000235 21 6 -0.000000075 -0.000000611 -0.000000338 22 6 -0.000000137 -0.000001126 -0.000000540 23 6 -0.000000534 -0.000001217 -0.000000790 24 6 -0.000000416 -0.000001122 -0.000000738 25 6 -0.000000513 -0.000000802 -0.000000519 26 6 -0.000000047 0.000000528 0.000000246 27 6 -0.000000200 0.000000424 0.000000148 28 6 -0.000000153 0.000000621 0.000000183 29 6 0.000000014 0.000000947 0.000000325 30 6 0.000000151 0.000001117 0.000000521 31 6 0.000000170 0.000000859 0.000000615 32 1 0.000000863 -0.000001010 0.000000240 33 1 0.000000802 0.000000249 0.000000573 34 1 -0.000000013 -0.000000172 -0.000000034 35 1 -0.000000011 0.000000837 0.000000375 36 1 -0.000000047 0.000000100 0.000000017 37 1 -0.000000008 -0.000000507 -0.000000189 38 1 -0.000000083 -0.000001224 -0.000000528 39 1 -0.000000635 -0.000001297 -0.000000886 40 1 -0.000000504 -0.000000564 -0.000000631 41 1 -0.000000242 0.000000101 -0.000000163 42 1 -0.000000033 0.000001096 0.000000382 43 1 0.000000290 0.000001381 0.000000666 44 1 0.000000569 0.000000490 0.000000578 45 1 0.000000574 -0.000000047 0.000000272 46 1 -0.000000755 0.000000526 -0.000000309 47 1 -0.000000717 0.000000982 -0.000000106 48 1 -0.000000571 0.000000981 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000100 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= 3.73D-11 DEPred=-5.59D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.24213420D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40931 0.59069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 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-0.00000 0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 -0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 0.00000 -3.12662 D102 0.01484 -0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01179 0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D115 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 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 0.000022 0.000004 NO Predicted change in Energy=-6.562615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926440 6.673214 2 9 0 -1.990503 10.818682 2.821765 3 9 0 2.366498 9.377847 -0.055837 4 8 0 1.084621 8.418781 4.468691 5 7 0 1.126020 11.196774 5.089678 6 7 0 2.141865 10.917911 5.937899 7 7 0 2.704258 12.620412 4.567912 8 7 0 -0.492100 7.381571 6.489920 9 7 0 3.768864 4.254761 11.990750 10 6 0 3.060109 11.794859 5.586270 11 6 0 1.482594 12.211076 4.283787 12 6 0 -0.101946 10.427915 5.115421 13 6 0 -0.055165 9.191386 4.179112 14 6 0 -1.350965 8.338837 4.373505 15 6 0 -1.368155 7.117331 3.443822 16 6 0 -1.477974 7.879387 5.803048 17 6 0 -2.193712 7.228989 8.033988 18 6 0 -0.874371 7.013042 7.765468 19 6 0 2.985220 4.722728 11.279113 20 6 0 0.121154 6.430267 8.682393 21 6 0 -0.114477 6.371687 10.060250 22 6 0 0.818118 5.810351 10.914307 23 6 0 2.013878 5.302227 10.397597 24 6 0 2.264542 5.362475 9.024185 25 6 0 1.322719 5.922985 8.178265 26 6 0 0.069156 9.649632 2.729423 27 6 0 1.178337 9.295792 1.965428 28 6 0 1.282412 9.735493 0.657636 29 6 0 0.319161 10.525752 0.057535 30 6 0 -0.792648 10.886031 0.808271 31 6 0 -0.894021 10.445755 2.114497 32 1 0 4.017917 11.846066 6.084905 33 1 0 0.829162 12.615853 3.524580 34 1 0 0.914574 7.975113 5.322576 35 1 0 -2.207732 8.973996 4.140204 36 1 0 -2.743965 7.003283 8.934618 37 1 0 -1.027627 6.782456 10.475261 38 1 0 0.628730 5.771024 11.980547 39 1 0 3.191951 4.968434 8.625195 40 1 0 1.511648 5.964404 7.112856 41 1 0 1.953738 8.678753 2.398040 42 1 0 0.439327 10.848514 -0.969357 43 1 0 -1.581456 11.502775 0.394742 44 1 0 -0.929550 11.081270 4.840457 45 1 0 -0.240716 10.104591 6.146322 46 1 0 -0.485601 6.499235 3.616783 47 1 0 -2.258758 6.512944 3.627396 48 1 0 -1.376604 7.427121 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481305 3.872867 5.596749 2.846856 0.000000 6 N 5.975067 5.176544 6.192506 3.085773 1.352474 7 N 7.665013 5.323161 5.657504 4.504084 2.188566 8 N 2.551393 5.245408 7.416443 2.765361 4.374330 9 N 9.342164 12.661977 13.165595 9.006975 10.139081 10 C 7.252827 5.839872 6.177088 4.068101 2.084469 11 C 6.630486 4.017297 5.257453 3.817601 1.343657 12 C 4.117660 2.996699 5.825612 2.421327 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499182 14 C 2.847034 2.994418 5.875213 2.438756 3.849177 15 C 3.697954 3.804506 5.595103 2.959770 5.056837 16 C 1.734686 4.217842 7.166022 2.939107 4.277235 17 C 1.718449 6.332019 9.531965 4.987426 5.952554 18 C 2.540095 6.337890 8.790241 4.084420 5.353973 19 C 8.187594 11.551850 12.269232 7.978405 9.147623 20 C 3.984893 7.619990 9.491389 4.757914 6.052846 21 C 4.699827 8.700053 10.841008 6.074041 7.037535 22 C 6.072424 9.922750 11.639096 6.958512 7.939437 23 C 6.758344 10.191152 11.225386 6.762274 7.981728 24 C 6.291583 9.292234 9.928766 5.611216 7.128508 25 C 4.977369 7.977305 8.990327 4.477346 6.114811 26 C 5.273266 2.370106 3.620679 2.360342 3.013538 27 C 6.427484 3.618570 2.346054 2.654101 3.657513 28 C 7.590124 4.070470 1.346178 4.036953 4.669347 29 C 7.835442 3.614045 2.349921 4.948086 5.140404 30 C 6.923294 2.343832 3.605760 4.796888 4.701945 31 C 5.609932 1.357046 4.059773 3.683189 3.673730 32 H 8.040574 6.914096 6.821144 4.791937 3.126520 33 H 6.811615 3.416765 5.066308 4.309527 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236982 35 H 2.847218 2.277792 6.220404 3.354960 4.117783 36 H 2.453749 7.245133 10.610545 6.050308 6.880823 37 H 4.423546 8.705990 11.364865 6.574043 7.288958 38 H 6.769141 10.780656 12.684776 7.977872 8.784654 39 H 7.115258 9.734631 9.771623 5.798471 7.453870 40 H 4.919225 7.364954 7.985770 3.632896 5.623136 41 H 6.569931 4.507313 2.584688 2.260651 3.777626 42 H 8.867060 4.503062 2.590630 5.991024 6.107760 43 H 7.359307 2.554553 4.506071 5.763337 5.428304 44 H 4.184212 2.295582 6.143230 3.359159 2.073842 45 H 3.537520 3.824181 6.767015 2.722669 2.043851 46 H 4.194063 4.642673 5.468913 2.622213 5.180117 47 H 3.433966 4.388665 6.570149 3.939312 5.960978 48 H 4.592924 3.472685 4.882122 3.366118 5.265083 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443895 6.430884 0.000000 9 N 9.147770 11.234591 7.628361 0.000000 10 C 1.317518 1.358390 5.736888 9.918305 0.000000 11 C 2.200682 1.319373 5.664852 11.310493 2.087643 12 C 2.439519 3.602997 3.364770 10.018041 3.476899 13 C 3.301691 4.418574 2.967520 10.000757 4.296871 14 C 4.615064 5.900382 2.476533 10.045633 5.733452 15 C 5.743263 6.937725 3.180568 10.374645 6.788143 16 C 4.728007 6.441579 1.300600 8.885655 5.997676 17 C 6.066215 8.066674 2.302805 7.749472 7.378423 18 C 5.261719 7.380620 1.381654 6.857168 6.564664 19 C 8.223145 10.367863 6.488265 1.157375 9.079048 20 C 5.635111 7.868881 2.467387 5.383664 6.855822 21 C 6.538579 8.783941 3.729574 4.825820 7.713968 22 C 7.252869 9.497957 4.874485 3.505066 8.320387 23 C 7.172251 9.381774 5.086604 2.591389 8.148480 24 C 6.356342 8.528152 4.254212 3.505784 7.336740 25 C 5.535298 7.732970 2.876031 4.827177 6.649501 26 C 4.024795 4.375995 4.427239 11.338635 4.659332 27 C 4.397747 4.489371 5.188991 11.516505 4.785071 28 C 5.478864 5.063068 6.534935 12.832004 5.629622 29 C 6.168851 5.515414 7.205525 13.915006 6.300028 30 C 5.909777 5.419531 6.682267 13.777843 6.204755 31 C 4.904889 4.867852 5.356779 12.554333 5.432167 32 H 2.098250 2.150949 6.358931 9.621276 1.081043 33 H 3.229598 2.145821 6.159276 12.256661 3.146701 34 H 3.247296 5.035007 1.921903 8.151842 4.389000 35 H 5.092102 6.132448 3.316681 10.937182 6.148051 36 H 6.940892 8.961217 3.345228 7.701380 8.237592 37 H 6.909076 9.105245 4.065547 5.629589 8.107775 38 H 8.080447 10.303839 5.830704 3.487061 9.115096 39 H 6.612150 8.674801 4.894371 3.488426 7.473455 40 H 5.129809 7.225061 2.532078 5.640190 6.222734 41 H 4.192830 4.561612 4.940474 10.718511 4.593364 42 H 7.114326 6.239461 8.278167 14.917364 7.123224 43 H 6.703117 6.085376 7.437890 14.684244 6.970037 44 H 3.265678 3.955730 4.074292 10.945455 4.121023 45 H 2.526188 4.182536 2.756101 9.189918 3.750482 46 H 5.640555 6.967686 3.005574 9.657197 6.670426 47 H 6.641359 7.925734 3.474139 10.553545 7.747656 48 H 6.090936 6.952286 4.187138 11.338858 6.994974 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390308 1.551730 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897334 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976790 2.526440 1.506924 2.481681 17 C 7.238813 4.809017 4.825397 3.916774 4.665151 18 C 6.685577 4.390984 4.275304 3.672912 4.351014 19 C 10.357018 8.948232 8.923165 8.919987 9.277812 20 C 7.390467 5.362299 5.285301 4.937235 5.489329 21 C 8.367594 6.395661 6.522424 6.143098 6.775310 22 C 9.239837 7.469638 7.586624 7.340317 7.892790 23 C 9.240840 7.658379 7.620764 7.538756 7.942779 24 C 8.365772 6.821831 6.596691 6.599957 6.885961 25 C 7.398149 5.630726 5.345487 5.240336 5.575143 26 C 3.312831 2.515549 1.525465 2.537308 2.998129 27 C 3.737144 3.583752 2.536301 3.621044 3.662780 28 C 4.395175 4.718871 3.806042 4.763717 4.652215 29 C 4.696286 5.076329 4.348339 5.118546 5.092279 30 C 4.360239 4.386169 3.844252 4.417104 4.634699 31 C 3.670215 3.103747 2.557295 3.122662 3.615289 32 H 3.131313 4.463667 5.222008 6.637352 7.638458 33 H 1.080377 2.860911 3.596863 4.875089 5.921864 34 H 4.398308 2.663168 1.930602 2.483082 3.078370 35 H 4.910988 2.738478 2.163866 1.091745 2.153379 36 H 8.161810 5.770151 5.884920 4.952566 5.661688 37 H 8.608454 6.547835 6.811030 6.305418 7.047641 38 H 10.071915 8.327694 8.545700 8.269217 8.869937 39 H 8.615428 7.278338 6.938641 7.076338 7.229036 40 H 6.857506 5.149404 4.634131 4.619148 4.804615 41 H 4.031789 3.830086 2.733258 3.865108 3.816631 42 H 5.526346 6.123267 5.431144 6.168451 6.055151 43 H 5.001477 5.062518 4.689727 5.088633 5.345512 44 H 2.721173 1.089682 2.184855 2.813641 4.225609 45 H 3.297895 1.089290 2.176761 2.737411 4.183103 46 H 6.078142 4.222278 2.783732 2.169244 1.091266 47 H 6.848158 4.710951 3.512017 2.171325 1.091859 48 H 5.883810 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289558 6.767929 27 C 4.877450 7.243604 6.562394 10.531974 7.378786 28 C 6.127000 8.530919 7.911051 11.867736 8.756127 29 C 6.576007 8.989270 8.554290 12.911498 9.549889 30 C 5.870041 8.218754 7.962996 12.723880 9.093441 31 C 4.531297 6.861279 6.611911 11.480058 7.764791 32 H 6.783716 7.981269 7.079329 8.876272 7.159790 33 H 5.740070 7.647930 7.230397 11.273101 8.084911 34 H 2.442192 4.191646 3.177046 7.095486 3.782120 35 H 2.120322 4.266942 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742072 2.723901 4.581659 2.158266 38 H 6.858928 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673274 3.401474 40 H 3.784257 4.022108 2.686751 4.590302 2.148010 41 H 4.899971 7.146123 6.291429 9.776889 6.921499 42 H 7.639190 10.054555 9.629839 13.929531 10.619718 43 H 6.510717 8.774861 8.659404 13.612242 9.864805 44 H 3.388127 5.161086 5.010909 9.859654 6.123420 45 H 2.569081 3.955574 3.546946 8.106582 4.479204 46 H 2.769365 4.791857 4.198420 8.597319 5.102285 47 H 2.685192 4.464864 4.392069 9.447379 5.587827 48 H 3.436920 5.698829 5.407266 10.257772 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397399 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071567 9.026780 7.926125 6.719315 27 C 8.703327 9.610436 9.367398 8.153335 7.070786 28 C 10.083434 10.991888 10.726403 9.491417 8.431886 29 C 10.839678 11.847086 11.707867 10.528283 9.388230 30 C 10.316896 11.423180 11.445987 10.361337 9.133642 31 C 8.963298 10.092325 10.174551 9.141118 7.882808 32 H 7.927729 8.366103 8.089333 7.331483 6.835871 33 H 9.088182 10.046046 10.105990 9.215067 8.166693 34 H 5.106415 5.996911 5.840258 4.727599 3.540165 35 H 6.797108 8.065537 8.393976 7.543048 6.170793 36 H 2.929192 4.246256 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264958 9.057823 8.683171 7.416205 6.434551 42 H 11.916413 12.913095 12.745514 11.545514 10.426898 43 H 11.040931 12.199299 12.305703 11.267754 10.007574 44 H 7.077482 8.229737 8.540661 7.772413 6.543820 45 H 5.410115 6.503484 6.798473 6.086549 4.904993 46 H 6.455407 7.445005 7.325275 6.172155 4.940568 47 H 6.782294 7.941025 8.096720 7.135065 5.821121 48 H 7.837364 8.942390 8.944926 7.837942 6.554826 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628170 5.615800 6.433721 7.193971 7.204587 33 H 3.163598 3.684520 4.089167 4.080322 3.605674 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762427 4.037160 4.988914 5.045921 4.093912 36 H 7.308985 8.319234 9.601309 10.029613 9.215253 37 H 8.331965 9.143325 10.509162 11.151463 10.504534 38 H 10.046891 10.631494 12.014684 12.839840 12.369453 39 H 8.150189 8.193483 9.479092 10.608558 10.582971 40 H 5.905605 6.140461 7.479541 8.485605 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987093 4.919338 4.974357 4.039231 45 H 3.460954 4.488623 5.708049 6.128961 5.423104 46 H 3.319663 3.649163 4.728190 5.434034 5.217854 47 H 4.008035 4.724404 5.634197 5.957533 5.405630 48 H 2.672065 3.194739 3.927615 4.237060 3.851076 31 32 33 34 35 31 C 0.000000 32 H 6.469324 0.000000 33 H 3.109183 4.161249 0.000000 34 H 4.434734 5.019579 4.977606 0.000000 35 H 2.827613 7.126665 4.781719 3.484905 0.000000 36 H 7.860468 8.791841 8.575354 5.232228 5.211302 37 H 9.129074 8.388855 9.262190 5.634247 6.806500 38 H 11.023195 9.118735 10.880958 7.019137 8.931715 39 H 9.438506 7.378152 9.491158 5.013368 8.081847 40 H 7.131153 6.475494 7.588366 2.757635 5.632769 41 H 3.363394 5.280690 4.246707 3.182434 4.521076 42 H 3.383813 7.972705 4.844681 6.933305 6.052136 43 H 2.132467 7.990544 4.104377 6.554245 4.562393 44 H 2.799285 5.158584 2.679467 3.644371 2.562168 45 H 4.098635 4.601355 3.784786 2.558892 3.028515 46 H 4.242486 7.413630 6.257006 2.654889 3.060090 47 H 4.429263 8.595243 6.840418 3.883505 2.514429 48 H 3.070039 7.888264 5.749661 3.755758 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316929 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297981 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816234 10.101237 7.353714 5.458263 42 H 11.090891 12.233726 13.911031 11.584805 9.504029 43 H 9.722466 11.144730 13.113687 11.542244 9.239801 44 H 6.056751 7.088049 9.033706 8.287205 6.107828 45 H 4.864048 5.513214 7.319422 6.656435 4.598491 46 H 5.799453 6.885691 8.469037 6.399370 4.061721 47 H 5.351866 6.962872 8.869226 7.554716 5.163845 48 H 6.692004 8.110932 9.929671 8.105598 5.719781 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973436 4.512985 0.000000 45 H 4.571462 7.186707 6.069034 1.770219 0.000000 46 H 3.490846 6.387832 6.051269 4.763351 4.411024 47 H 4.893584 6.870732 5.983912 4.909981 4.828810 48 H 3.557774 5.132194 4.545773 4.418210 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724506 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596071513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000006 0.000003 -0.000005 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3604 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2367 79. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000023 0.000000629 0.000000200 2 9 0.000000365 0.000001060 0.000000618 3 9 -0.000000293 0.000000428 -0.000000055 4 8 -0.000000107 -0.000000053 -0.000000077 5 7 0.000000717 0.000000105 0.000000348 6 7 0.000000713 -0.000000684 0.000000219 7 7 0.000000791 -0.000000382 0.000000407 8 7 -0.000000210 0.000000115 -0.000000259 9 7 -0.000000491 -0.000002028 -0.000001084 10 6 0.000000840 -0.000000755 0.000000454 11 6 0.000000846 -0.000000221 0.000000478 12 6 0.000000472 0.000000174 0.000000366 13 6 -0.000000026 0.000000274 0.000000162 14 6 -0.000000126 0.000000672 0.000000161 15 6 -0.000000586 0.000000784 -0.000000091 16 6 -0.000000125 0.000000421 0.000000016 17 6 -0.000000142 0.000000186 0.000000015 18 6 -0.000000225 -0.000000108 -0.000000005 19 6 -0.000000428 -0.000001703 -0.000000914 20 6 -0.000000218 -0.000000518 -0.000000347 21 6 -0.000000118 -0.000000684 -0.000000277 22 6 -0.000000207 -0.000001083 -0.000000529 23 6 -0.000000357 -0.000001298 -0.000000747 24 6 -0.000000464 -0.000001116 -0.000000726 25 6 -0.000000383 -0.000000754 -0.000000555 26 6 0.000000037 0.000000559 0.000000222 27 6 -0.000000133 0.000000384 0.000000083 28 6 -0.000000148 0.000000604 0.000000119 29 6 0.000000008 0.000000950 0.000000332 30 6 0.000000148 0.000001107 0.000000555 31 6 0.000000170 0.000000913 0.000000439 32 1 0.000000958 -0.000001056 0.000000259 33 1 0.000000926 0.000000207 0.000000732 34 1 -0.000000130 -0.000000105 -0.000000155 35 1 0.000000005 0.000000879 0.000000337 36 1 -0.000000057 0.000000173 0.000000029 37 1 0.000000024 -0.000000535 -0.000000178 38 1 -0.000000097 -0.000001227 -0.000000511 39 1 -0.000000617 -0.000001284 -0.000000895 40 1 -0.000000490 -0.000000585 -0.000000576 41 1 -0.000000257 0.000000119 -0.000000129 42 1 -0.000000013 0.000001096 0.000000393 43 1 0.000000289 0.000001380 0.000000703 44 1 0.000000600 0.000000439 0.000000564 45 1 0.000000465 0.000000023 0.000000319 46 1 -0.000000690 0.000000535 -0.000000276 47 1 -0.000000686 0.000000992 -0.000000108 48 1 -0.000000572 0.000000970 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000594 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 0.000000029 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -5.05D-11 DEPred=-6.56D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.25828088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 -0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 -0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06814 0.00000 0.00000 -0.00000 -0.00000 2.06814 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00000 -0.00000 3.11348 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26882 -0.00000 0.00000 -0.00000 -0.00000 1.26882 D6 -0.83884 -0.00000 0.00000 -0.00000 -0.00000 -0.83885 D7 -2.93754 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11799 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 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-0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.709364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926431 6.673211 2 9 0 -1.990499 10.818688 2.821767 3 9 0 2.366491 9.377835 -0.055842 4 8 0 1.084621 8.418778 4.468689 5 7 0 1.126026 11.196773 5.089677 6 7 0 2.141873 10.917905 5.937894 7 7 0 2.704261 12.620415 4.567916 8 7 0 -0.492099 7.381576 6.489922 9 7 0 3.768865 4.254767 11.990753 10 6 0 3.060115 11.794857 5.586269 11 6 0 1.482597 12.211079 4.283791 12 6 0 -0.101941 10.427915 5.115420 13 6 0 -0.055163 9.191386 4.179112 14 6 0 -1.350965 8.338841 4.373506 15 6 0 -1.368162 7.117336 3.443821 16 6 0 -1.477974 7.879389 5.803049 17 6 0 -2.193715 7.228980 8.033985 18 6 0 -0.874372 7.013041 7.765468 19 6 0 2.985221 4.722733 11.279116 20 6 0 0.121153 6.430268 8.682394 21 6 0 -0.114484 6.371675 10.060249 22 6 0 0.818112 5.810341 10.914306 23 6 0 2.013879 5.302231 10.397598 24 6 0 2.264549 5.362491 9.024188 25 6 0 1.322726 5.923000 8.178268 26 6 0 0.069157 9.649631 2.729423 27 6 0 1.178334 9.295787 1.965426 28 6 0 1.282408 9.735485 0.657632 29 6 0 0.319158 10.525747 0.057533 30 6 0 -0.792648 10.886031 0.808271 31 6 0 -0.894019 10.445757 2.114498 32 1 0 4.017924 11.846062 6.084903 33 1 0 0.829163 12.615860 3.524588 34 1 0 0.914575 7.975113 5.322577 35 1 0 -2.207731 8.974003 4.140208 36 1 0 -2.743969 7.003268 8.934613 37 1 0 -1.027640 6.782433 10.475259 38 1 0 0.628719 5.771003 11.980546 39 1 0 3.191963 4.968460 8.625200 40 1 0 1.511660 5.964427 7.112860 41 1 0 1.953734 8.678745 2.398036 42 1 0 0.439323 10.848507 -0.969360 43 1 0 -1.581455 11.502777 0.394743 44 1 0 -0.929544 11.081272 4.840457 45 1 0 -0.240713 10.104592 6.146321 46 1 0 -0.485608 6.499237 3.616780 47 1 0 -2.258765 6.512951 3.627397 48 1 0 -1.376612 7.427127 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481315 3.872865 5.596754 2.846857 0.000000 6 N 5.975078 5.176542 6.192507 3.085772 1.352474 7 N 7.665022 5.323159 5.657522 4.504091 2.188566 8 N 2.551392 5.245407 7.416442 2.765360 4.374327 9 N 9.342164 12.661976 13.165596 9.006975 10.139077 10 C 7.252837 5.839870 6.177098 4.068105 2.084469 11 C 6.630495 4.017295 5.257467 3.817607 1.343656 12 C 4.117670 2.996698 5.825614 2.421327 1.449036 13 C 4.045116 2.869847 4.882008 1.407085 2.499182 14 C 2.847034 2.994418 5.875212 2.438756 3.849177 15 C 3.697947 3.804505 5.595099 2.959771 5.056838 16 C 1.734686 4.217844 7.166021 2.939107 4.277236 17 C 1.718449 6.332023 9.531965 4.987428 5.952563 18 C 2.540095 6.337891 8.790241 4.084422 5.353975 19 C 8.187594 11.551849 12.269233 7.978405 9.147620 20 C 3.984893 7.619990 9.491389 4.757915 6.052846 21 C 4.699827 8.700056 10.841012 6.074046 7.037543 22 C 6.072424 9.922753 11.639100 6.958516 7.939443 23 C 6.758344 10.191151 11.225387 6.762274 7.981725 24 C 6.291583 9.292230 9.928763 5.611211 7.128496 25 C 4.977369 7.977301 8.990323 4.477341 6.114799 26 C 5.273269 2.370106 3.620679 2.360342 3.013539 27 C 6.427485 3.618570 2.346055 2.654101 3.657517 28 C 7.590125 4.070470 1.346178 4.036953 4.669351 29 C 7.835443 3.614045 2.349921 4.948086 5.140407 30 C 6.923296 2.343832 3.605760 4.796888 4.701947 31 C 5.609936 1.357046 4.059773 3.683189 3.673731 32 H 8.040584 6.914094 6.821153 4.791940 3.126520 33 H 6.811623 3.416764 5.066327 4.309534 2.133410 34 H 4.120418 4.772779 5.744831 0.977179 3.236980 35 H 2.847219 2.277793 6.220404 3.354960 4.117782 36 H 2.453749 7.245139 10.610545 6.050310 6.880834 37 H 4.423546 8.705997 11.364872 6.574051 7.288975 38 H 6.769141 10.780661 12.684783 7.977879 8.784666 39 H 7.115258 9.734624 9.771616 5.798462 7.453851 40 H 4.919226 7.364947 7.985762 3.632883 5.623115 41 H 6.569931 4.507313 2.584688 2.260651 3.777631 42 H 8.867060 4.503062 2.590631 5.991024 6.107764 43 H 7.359310 2.554553 4.506071 5.763337 5.428305 44 H 4.184223 2.295579 6.143231 3.359159 2.073841 45 H 3.537531 3.824179 6.767017 2.722670 2.043852 46 H 4.194057 4.642671 5.468907 2.622214 5.180119 47 H 3.433955 4.388665 6.570145 3.939312 5.960978 48 H 4.592917 3.472683 4.882119 3.366120 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443891 6.430883 0.000000 9 N 9.147765 11.234588 7.628361 0.000000 10 C 1.317518 1.358390 5.736886 9.918301 0.000000 11 C 2.200682 1.319373 5.664851 11.310490 2.087643 12 C 2.439520 3.602997 3.364767 10.018038 3.476899 13 C 3.301690 4.418578 2.967519 10.000757 4.296873 14 C 4.615063 5.900384 2.476534 10.045634 5.733452 15 C 5.743263 6.937729 3.180572 10.374651 6.788146 16 C 4.728008 6.441581 1.300600 8.885656 5.997678 17 C 6.066225 8.066683 2.302805 7.749472 7.378433 18 C 5.261722 7.380623 1.381654 6.857168 6.564667 19 C 8.223141 10.367861 6.488265 1.157375 9.079045 20 C 5.635111 7.868882 2.467387 5.383664 6.855823 21 C 6.538590 8.783951 3.729575 4.825820 7.713979 22 C 7.252877 9.497965 4.874486 3.505066 8.320396 23 C 7.172248 9.381772 5.086604 2.591389 8.148478 24 C 6.356327 8.528140 4.254212 3.505784 7.336726 25 C 5.535283 7.732959 2.876030 4.827177 6.649488 26 C 4.024794 4.376001 4.427238 11.338635 4.659335 27 C 4.397748 4.489383 5.188990 11.516506 4.785077 28 C 5.478865 5.063082 6.534934 12.832005 5.629628 29 C 6.168852 5.515424 7.205524 13.915007 6.300033 30 C 5.909777 5.419537 6.682267 13.777843 6.204757 31 C 4.904888 4.867855 5.356779 12.554332 5.432168 32 H 2.098250 2.150949 6.358930 9.621271 1.081043 33 H 3.229598 2.145820 6.159275 12.256658 3.146701 34 H 3.247291 5.035009 1.921903 8.151841 4.389000 35 H 5.092100 6.132448 3.316680 10.937181 6.148050 36 H 6.940905 8.961227 3.345228 7.701380 8.237605 37 H 6.909096 9.105263 4.065549 5.629589 8.107796 38 H 8.080462 10.303853 5.830705 3.487061 9.115112 39 H 6.612125 8.674781 4.894370 3.488426 7.473431 40 H 5.129782 7.225041 2.532077 5.640190 6.222709 41 H 4.192831 4.561626 4.940474 10.718512 4.593372 42 H 7.114327 6.239472 8.278166 14.917365 7.123230 43 H 6.703117 6.085380 7.437890 14.684244 6.970038 44 H 3.265679 3.955727 4.074290 10.945453 4.121022 45 H 2.526190 4.182535 2.756097 9.189915 3.750483 46 H 5.640555 6.967693 3.005580 9.657205 6.670430 47 H 6.641358 7.925738 3.474143 10.553551 7.747658 48 H 6.090935 6.952292 4.187142 11.338864 6.994978 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390311 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897337 3.918863 2.562479 1.535149 0.000000 16 C 5.462295 2.976791 2.526440 1.506924 2.481681 17 C 7.238821 4.809025 4.825400 3.916775 4.665148 18 C 6.685579 4.390987 4.275306 3.672913 4.351015 19 C 10.357016 8.948230 8.923164 8.919988 9.277818 20 C 7.390468 5.362299 5.285301 4.937236 5.489332 21 C 8.367602 6.395668 6.522428 6.143100 6.775311 22 C 9.239844 7.469643 7.586628 7.340318 7.892792 23 C 9.240838 7.658377 7.620764 7.538757 7.942784 24 C 8.365762 6.821822 6.596686 6.599958 6.885968 25 C 7.398138 5.630717 5.345482 5.240336 5.575150 26 C 3.312837 2.515549 1.525465 2.537307 2.998127 27 C 3.737154 3.583753 2.536301 3.621043 3.662778 28 C 4.395187 4.718872 3.806042 4.763716 4.652212 29 C 4.696296 5.076330 4.348339 5.118545 5.092275 30 C 4.360244 4.386169 3.844252 4.417103 4.634696 31 C 3.670218 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463667 5.222010 6.637353 7.638461 33 H 1.080376 2.860910 3.596868 4.875091 5.921868 34 H 4.398310 2.663166 1.930602 2.483084 3.078374 35 H 4.910987 2.738476 2.163866 1.091745 2.153379 36 H 8.161820 5.770161 5.884924 4.952566 5.661683 37 H 8.608470 6.547849 6.811038 6.305421 7.047640 38 H 10.071927 8.327703 8.545705 8.269219 8.869938 39 H 8.615410 7.278324 6.938633 7.076338 7.229045 40 H 6.857487 5.149388 4.634121 4.619147 4.804625 41 H 4.031801 3.830088 2.733258 3.865107 3.816629 42 H 5.526356 6.123268 5.431144 6.168450 6.055147 43 H 5.001480 5.062518 4.689727 5.088632 5.345509 44 H 2.721170 1.089682 2.184854 2.813640 4.225608 45 H 3.297894 1.089290 2.176761 2.737410 4.183102 46 H 6.078147 4.222278 2.783732 2.169244 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883815 4.244582 2.834235 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762257 10.289558 6.767929 27 C 4.877449 7.243605 6.562394 10.531974 7.378786 28 C 6.126999 8.530919 7.911051 11.867737 8.756128 29 C 6.576006 8.989271 8.554290 12.911499 9.549889 30 C 5.870041 8.218756 7.962997 12.723880 9.093441 31 C 4.531298 6.861282 6.611912 11.480058 7.764791 32 H 6.783718 7.981280 7.079332 8.876269 7.159791 33 H 5.740072 7.647936 7.230399 11.273098 8.084911 34 H 2.442193 4.191648 3.177047 7.095485 3.782120 35 H 2.120322 4.266943 4.331942 9.798166 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686751 4.590302 2.148011 41 H 4.899970 7.146123 6.291429 9.776890 6.921500 42 H 7.639189 10.054555 9.629839 13.929532 10.619718 43 H 6.510717 8.774863 8.659404 13.612241 9.864805 44 H 3.388128 5.161095 5.010911 9.859652 6.123421 45 H 2.569081 3.955583 3.546948 8.106580 4.479204 46 H 2.769365 4.791853 4.198422 8.597326 5.102290 47 H 2.685191 4.464857 4.392069 9.447384 5.587830 48 H 3.436920 5.698825 5.407267 10.257778 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071571 9.026780 7.926121 6.719311 27 C 8.703331 9.610440 9.367399 8.153331 7.070782 28 C 10.083439 10.991892 10.726404 9.491414 8.431882 29 C 10.839682 11.847090 11.707868 10.528280 9.388226 30 C 10.316899 11.423183 11.445987 10.361334 9.133638 31 C 8.963302 10.092329 10.174551 9.141114 7.882804 32 H 7.927742 8.366114 8.089331 7.331468 6.835857 33 H 9.088189 10.046051 10.105988 9.215058 8.166684 34 H 5.106419 5.996914 5.840258 4.727595 3.540160 35 H 6.797108 8.065537 8.393976 7.543047 6.170792 36 H 2.929191 4.246255 5.260321 5.271189 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264963 9.057828 8.683172 7.416201 6.434547 42 H 11.916417 12.913099 12.745515 11.545511 10.426894 43 H 11.040934 12.199302 12.305703 11.267750 10.007570 44 H 7.077489 8.229742 8.540660 7.772405 6.543812 45 H 5.410123 6.503490 6.798471 6.086540 4.904983 46 H 6.455409 7.445009 7.325283 6.172165 4.940577 47 H 6.782292 7.941025 8.096725 7.135074 5.821130 48 H 7.837366 8.942393 8.944932 7.837950 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628172 5.615805 6.433727 7.193976 7.204589 33 H 3.163608 3.684535 4.089184 4.080337 3.605684 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762428 4.037160 4.988914 5.045921 4.093912 36 H 7.308988 8.319236 9.601309 10.029615 9.215256 37 H 8.331972 9.143332 10.509169 11.151470 10.504541 38 H 10.046897 10.631500 12.014691 12.839846 12.369459 39 H 8.150182 8.193476 9.479086 10.608552 10.582965 40 H 5.905596 6.140452 7.479533 8.485597 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987093 4.919339 4.974357 4.039230 45 H 3.460954 4.488624 5.708051 6.128962 5.423104 46 H 3.319661 3.649159 4.728185 5.434029 5.217850 47 H 4.008035 4.724402 5.634194 5.957529 5.405627 48 H 2.672065 3.194738 3.927612 4.237056 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469324 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019578 4.977609 0.000000 35 H 2.827614 7.126664 4.781719 3.484906 0.000000 36 H 7.860472 8.791854 8.575362 5.232230 5.211302 37 H 9.129081 8.388878 9.262203 5.634254 6.806501 38 H 11.023200 9.118753 10.880968 7.019142 8.931716 39 H 9.438500 7.378125 9.491143 5.013360 8.081845 40 H 7.131146 6.475468 7.588350 2.757623 5.632768 41 H 3.363394 5.280697 4.246723 3.182435 4.521076 42 H 3.383813 7.972711 4.844696 6.933305 6.052136 43 H 2.132467 7.990545 4.104384 6.554245 4.562393 44 H 2.799285 5.158584 2.679463 3.644370 2.562166 45 H 4.098634 4.601356 3.784784 2.558891 3.028512 46 H 4.242484 7.413634 6.257012 2.654895 3.060090 47 H 4.429262 8.595245 6.840422 3.883509 2.514430 48 H 3.070037 7.888268 5.749667 3.755764 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316926 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816242 10.101243 7.353707 5.458253 42 H 11.090892 12.233733 13.911037 11.584799 9.504022 43 H 9.722469 11.144737 13.113692 11.542237 9.239793 44 H 6.056762 7.088062 9.033714 8.287193 6.107814 45 H 4.864059 5.513229 7.319431 6.656421 4.598475 46 H 5.799448 6.885691 8.469040 6.399382 4.061734 47 H 5.351857 6.962866 8.869224 7.554729 5.163859 48 H 6.691999 8.110932 9.929673 8.105608 5.719790 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973437 4.512985 0.000000 45 H 4.571463 7.186708 6.069034 1.770219 0.000000 46 H 3.490842 6.387826 6.051265 4.763350 4.411024 47 H 4.893582 6.870728 5.983909 4.909980 4.828809 48 H 3.557774 5.132190 4.545769 4.418208 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592554475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3154 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000023 0.000000669 0.000000199 2 9 0.000000334 0.000001065 0.000000594 3 9 -0.000000290 0.000000459 -0.000000045 4 8 -0.000000122 0.000000001 -0.000000076 5 7 0.000000625 -0.000000329 0.000000314 6 7 0.000000540 -0.000000315 0.000000393 7 7 0.000001174 -0.000000513 0.000000421 8 7 -0.000000184 0.000000004 -0.000000146 9 7 -0.000000428 -0.000002065 -0.000001027 10 6 0.000000837 -0.000000761 0.000000255 11 6 0.000000833 -0.000000053 0.000000694 12 6 0.000000474 0.000000115 0.000000388 13 6 0.000000058 0.000000436 0.000000139 14 6 -0.000000179 0.000000579 0.000000167 15 6 -0.000000548 0.000000805 -0.000000069 16 6 -0.000000186 0.000000379 0.000000065 17 6 -0.000000125 0.000000238 -0.000000007 18 6 -0.000000169 -0.000000100 -0.000000181 19 6 -0.000000615 -0.000001591 -0.000001090 20 6 -0.000000225 -0.000000507 -0.000000316 21 6 -0.000000109 -0.000000684 -0.000000308 22 6 -0.000000019 -0.000001112 -0.000000563 23 6 -0.000000343 -0.000001317 -0.000000655 24 6 -0.000000518 -0.000001167 -0.000000621 25 6 -0.000000354 -0.000000782 -0.000000562 26 6 0.000000051 0.000000514 0.000000225 27 6 -0.000000143 0.000000407 0.000000059 28 6 -0.000000145 0.000000581 0.000000157 29 6 0.000000002 0.000000964 0.000000338 30 6 0.000000167 0.000001097 0.000000512 31 6 0.000000181 0.000000887 0.000000491 32 1 0.000000886 -0.000001043 0.000000212 33 1 0.000000854 0.000000207 0.000000589 34 1 -0.000000162 -0.000000121 -0.000000179 35 1 -0.000000011 0.000000880 0.000000315 36 1 -0.000000048 0.000000197 0.000000038 37 1 0.000000029 -0.000000482 -0.000000178 38 1 -0.000000084 -0.000001179 -0.000000525 39 1 -0.000000648 -0.000001315 -0.000000904 40 1 -0.000000531 -0.000000615 -0.000000570 41 1 -0.000000239 0.000000132 -0.000000126 42 1 -0.000000010 0.000001104 0.000000401 43 1 0.000000281 0.000001380 0.000000697 44 1 0.000000607 0.000000429 0.000000577 45 1 0.000000493 0.000000035 0.000000325 46 1 -0.000000703 0.000000530 -0.000000282 47 1 -0.000000690 0.000000984 -0.000000111 48 1 -0.000000573 0.000000971 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000067 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= 2.86D-11 DEPred=-2.71D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.18332267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 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0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.820595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977876 7.926470 6.673226 2 9 0 -1.990523 10.818661 2.821742 3 9 0 2.366515 9.377864 -0.055821 4 8 0 1.084621 8.418810 4.468704 5 7 0 1.125995 11.196788 5.089689 6 7 0 2.141802 10.917954 5.937967 7 7 0 2.704269 12.620387 4.567926 8 7 0 -0.492100 7.381568 6.489915 9 7 0 3.768868 4.254724 11.990719 10 6 0 3.060069 11.794877 5.586338 11 6 0 1.482613 12.211050 4.283768 12 6 0 -0.101974 10.427932 5.115413 13 6 0 -0.055173 9.191398 4.179112 14 6 0 -1.350964 8.338833 4.373503 15 6 0 -1.368133 7.117322 3.443827 16 6 0 -1.477974 7.879392 5.803048 17 6 0 -2.193701 7.229019 8.033998 18 6 0 -0.874365 7.013053 7.765468 19 6 0 2.985225 4.722700 11.279088 20 6 0 0.121160 6.430269 8.682388 21 6 0 -0.114441 6.371736 10.060252 22 6 0 0.818154 5.810391 10.914302 23 6 0 2.013883 5.302209 10.397578 24 6 0 2.264517 5.362409 9.024159 25 6 0 1.322695 5.922930 8.178246 26 6 0 0.069151 9.649635 2.729422 27 6 0 1.178341 9.295805 1.965436 28 6 0 1.282421 9.735500 0.657642 29 6 0 0.319164 10.525745 0.057531 30 6 0 -0.792654 10.886015 0.808258 31 6 0 -0.894031 10.445745 2.114485 32 1 0 4.017856 11.846098 6.085011 33 1 0 0.829218 12.615799 3.524515 34 1 0 0.914570 7.975133 5.322585 35 1 0 -2.207738 8.973980 4.140193 36 1 0 -2.743949 7.003323 8.934635 37 1 0 -1.027567 6.782552 10.475272 38 1 0 0.628790 5.771101 11.980548 39 1 0 3.191902 4.968323 8.625159 40 1 0 1.511600 5.964314 7.112831 41 1 0 1.953747 8.678778 2.398056 42 1 0 0.439334 10.848504 -0.969361 43 1 0 -1.581467 11.502747 0.394719 44 1 0 -0.929574 11.081285 4.840433 45 1 0 -0.240759 10.104614 6.146314 46 1 0 -0.485572 6.499237 3.616798 47 1 0 -2.258729 6.512925 3.627398 48 1 0 -1.376578 7.427105 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916662 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648247 4.234180 4.799413 0.000000 5 N 5.481271 3.872886 5.596753 2.846839 0.000000 6 N 5.975005 5.176564 6.192565 3.085786 1.352474 7 N 7.664980 5.323199 5.657479 4.504037 2.188566 8 N 2.551392 5.245414 7.416436 2.765359 4.374330 9 N 9.342163 12.661990 13.165571 9.006970 10.139095 10 C 7.252771 5.839903 6.177129 4.068086 2.084470 11 C 6.630467 4.017330 5.257400 3.817549 1.343656 12 C 4.117634 2.996700 5.825611 2.421324 1.449037 13 C 4.045101 2.869846 4.882008 1.407084 2.499179 14 C 2.847036 2.994419 5.875214 2.438757 3.849176 15 C 3.697974 3.804507 5.595103 2.959772 5.056835 16 C 1.734685 4.217842 7.166021 2.939105 4.277225 17 C 1.718450 6.332016 9.531961 4.987417 5.952523 18 C 2.540095 6.337893 8.790233 4.084413 5.353958 19 C 8.187593 11.551862 12.269210 7.978399 9.147634 20 C 3.984893 7.619997 9.491376 4.757908 6.052841 21 C 4.699829 8.700048 10.840981 6.074016 7.037492 22 C 6.072426 9.922750 11.639067 6.958490 7.939405 23 C 6.758343 10.191163 11.225367 6.762268 7.981735 24 C 6.291580 9.292256 9.928761 5.611230 7.128552 25 C 4.977366 7.977326 8.990327 4.477365 6.114855 26 C 5.273260 2.370106 3.620679 2.360342 3.013547 27 C 6.427480 3.618570 2.346054 2.654101 3.657518 28 C 7.590123 4.070470 1.346177 4.036953 4.669355 29 C 7.835441 3.614045 2.349921 4.948086 5.140418 30 C 6.923291 2.343832 3.605760 4.796888 4.701962 31 C 5.609926 1.357046 4.059774 3.683188 3.673746 32 H 8.040507 6.914128 6.821211 4.791932 3.126520 33 H 6.811619 3.416801 5.066193 4.309459 2.133410 34 H 4.120404 4.772780 5.744828 0.977179 3.236974 35 H 2.847217 2.277793 6.220406 3.354961 4.117790 36 H 2.453751 7.245130 10.610541 6.050297 6.880786 37 H 4.423551 8.705974 11.364829 6.574004 7.288882 38 H 6.769145 10.780649 12.684739 7.977841 8.784602 39 H 7.115254 9.734662 9.771628 5.798501 7.453945 40 H 4.919218 7.364984 7.985785 3.632942 5.623218 41 H 6.569927 4.507313 2.584688 2.260651 3.777623 42 H 8.867060 4.503061 2.590630 5.991024 6.107774 43 H 7.359305 2.554554 4.506071 5.763337 5.428325 44 H 4.184200 2.295582 6.143220 3.359157 2.073845 45 H 3.537479 3.824175 6.767017 2.722671 2.043848 46 H 4.194082 4.642673 5.468914 2.622216 5.180111 47 H 3.433999 4.388665 6.570150 3.939314 5.960976 48 H 4.592942 3.472685 4.882123 3.366119 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443884 6.430866 0.000000 9 N 9.147775 11.234569 7.628358 0.000000 10 C 1.317518 1.358390 5.736868 9.918286 0.000000 11 C 2.200682 1.319373 5.664845 11.310489 2.087643 12 C 2.439517 3.602998 3.364786 10.018071 3.476899 13 C 3.301706 4.418559 2.967524 10.000762 4.296873 14 C 4.615065 5.900375 2.476531 10.045627 5.733448 15 C 5.743272 6.937707 3.180552 10.374614 6.788140 16 C 4.727984 6.441561 1.300600 8.885654 5.997651 17 C 6.066150 8.066636 2.302805 7.749471 7.378361 18 C 5.261679 7.380588 1.381653 6.857167 6.564619 19 C 8.223145 10.367840 6.488263 1.157375 9.079025 20 C 5.635083 7.868851 2.467387 5.383663 6.855781 21 C 6.538498 8.783872 3.729570 4.825820 7.713876 22 C 7.252803 9.497892 4.874481 3.505066 8.320304 23 C 7.172244 9.381748 5.086602 2.591389 8.148452 24 C 6.356392 8.528167 4.254214 3.505784 7.336768 25 C 5.535345 7.732987 2.876034 4.827176 6.649527 26 C 4.024832 4.375992 4.427238 11.338633 4.659358 27 C 4.397797 4.489349 5.188986 11.516493 4.785101 28 C 5.478919 5.063057 6.534931 12.831989 5.629663 29 C 6.168903 5.515425 7.205523 13.914997 6.300076 30 C 5.909819 5.419559 6.682268 13.777843 6.204801 31 C 4.904923 4.867875 5.356781 12.554336 5.432203 32 H 2.098250 2.150949 6.358905 9.621244 1.081043 33 H 3.229598 2.145820 6.159273 12.256661 3.146701 34 H 3.247304 5.034970 1.921900 8.151839 4.388984 35 H 5.092104 6.132459 3.316682 10.937182 6.148056 36 H 6.940815 8.961173 3.345228 7.701379 8.237518 37 H 6.908949 9.105144 4.065540 5.629590 8.107641 38 H 8.080352 10.303752 5.830699 3.487061 9.114984 39 H 6.612248 8.674849 4.894374 3.488425 7.473530 40 H 5.129913 7.225117 2.532084 5.640191 6.222814 41 H 4.192879 4.561568 4.940468 10.718493 4.593383 42 H 7.114380 6.239476 8.278165 14.917353 7.123276 43 H 6.703156 6.085418 7.437893 14.684248 6.970086 44 H 3.265670 3.955744 4.074319 10.945496 4.121024 45 H 2.526168 4.182536 2.756122 9.189962 3.750470 46 H 5.640565 6.967655 3.005554 9.657156 6.670417 47 H 6.641361 7.925720 3.474122 10.553509 7.747650 48 H 6.090954 6.952274 4.187124 11.338825 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390286 1.551730 0.000000 14 C 4.799091 2.544552 1.563243 0.000000 15 C 5.897314 3.918864 2.562479 1.535149 0.000000 16 C 5.462284 2.976789 2.526438 1.506923 2.481681 17 C 7.238794 4.809003 4.825389 3.916774 4.665159 18 C 6.685562 4.390988 4.275302 3.672910 4.351007 19 C 10.357014 8.948260 8.923169 8.919981 9.277783 20 C 7.390456 5.362314 5.285302 4.937232 5.489313 21 C 8.367552 6.395648 6.522408 6.143091 6.775302 22 C 9.239801 7.469634 7.586612 7.340310 7.892776 23 C 9.240833 7.658404 7.620768 7.538751 7.942753 24 C 8.365797 6.821883 6.596711 6.599955 6.885925 25 C 7.398174 5.630779 5.345509 5.240335 5.575110 26 C 3.312810 2.515548 1.525464 2.537308 2.998128 27 C 3.737098 3.583751 2.536300 3.621044 3.662780 28 C 4.395135 4.718869 3.806042 4.763718 4.652216 29 C 4.696270 5.076327 4.348338 5.118547 5.092281 30 C 4.360244 4.386168 3.844251 4.417105 4.634701 31 C 3.670222 3.103746 2.557294 3.122663 3.615290 32 H 3.131313 4.463666 5.222016 6.637349 7.638459 33 H 1.080376 2.860915 3.596827 4.875080 5.921833 34 H 4.398273 2.663175 1.930604 2.483078 3.078360 35 H 4.911001 2.738480 2.163867 1.091745 2.153379 36 H 8.161789 5.770133 5.884911 4.952567 5.661699 37 H 8.608386 6.547794 6.810999 6.305409 7.047643 38 H 10.071861 8.327675 8.545680 8.269209 8.869928 39 H 8.615477 7.278411 6.938674 7.076338 7.228992 40 H 6.857561 5.149484 4.634173 4.619149 4.804569 41 H 4.031727 3.830085 2.733258 3.865108 3.816630 42 H 5.526331 6.123265 5.431143 6.168453 6.055154 43 H 5.001498 5.062517 4.689727 5.088635 5.345514 44 H 2.721193 1.089682 2.184856 2.813652 4.225618 45 H 3.297902 1.089290 2.176761 2.737407 4.183099 46 H 6.078109 4.222279 2.783734 2.169244 1.091266 47 H 6.848145 4.710952 3.512018 2.171325 1.091859 48 H 5.883791 4.244582 2.834234 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431540 0.000000 18 C 2.228447 1.363598 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473584 4.226288 0.000000 21 C 4.717629 3.027203 2.500960 3.716560 1.399086 22 C 5.973097 4.402264 3.771760 2.452007 2.418985 23 C 6.320177 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933595 3.763178 2.452214 2.418907 25 C 4.160896 3.753894 2.487132 3.717497 1.398299 26 C 3.869695 6.254472 5.762252 10.289557 6.767927 27 C 4.877448 7.243598 6.562387 10.531962 7.378778 28 C 6.126999 8.530914 7.911045 11.867722 8.756119 29 C 6.576006 8.989268 8.554286 12.911490 9.549884 30 C 5.870041 8.218752 7.962995 12.723880 9.093440 31 C 4.531297 6.861275 6.611911 11.480062 7.764792 32 H 6.783687 7.981191 7.079271 8.876236 7.159736 33 H 5.740069 7.647933 7.230396 11.273100 8.084911 34 H 2.442187 4.191634 3.177037 7.095482 3.782113 35 H 2.120322 4.266943 4.331944 9.798167 5.703137 36 H 3.489559 1.079285 2.205083 6.597055 2.932723 37 H 4.820332 2.742083 2.723901 4.581660 2.158265 38 H 6.858925 5.066285 4.644225 2.672822 3.401478 39 H 6.184365 5.870685 4.631902 2.673273 3.401473 40 H 3.784258 4.022100 2.686749 4.590302 2.148010 41 H 4.899968 7.146115 6.291419 9.776872 6.921487 42 H 7.639190 10.054553 9.629835 13.929521 10.619713 43 H 6.510717 8.774860 8.659405 13.612245 9.864808 44 H 3.388140 5.161088 5.010927 9.859692 6.123447 45 H 2.569075 3.955551 3.546951 8.106624 4.479226 46 H 2.769365 4.791863 4.198408 8.597279 5.102263 47 H 2.685194 4.464879 4.392063 9.447345 5.587811 48 H 3.436920 5.698836 5.407259 10.257741 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032397 9.071553 9.026778 7.926137 6.719329 27 C 8.703304 9.610413 9.367387 8.153339 7.070793 28 C 10.083412 10.991865 10.726390 9.491419 8.431891 29 C 10.839660 11.847069 11.707860 10.528288 9.388237 30 C 10.316883 11.423169 11.445986 10.361349 9.133654 31 C 8.963287 10.092317 10.174554 9.141133 7.882824 32 H 7.927614 8.365997 8.089290 7.331508 6.835894 33 H 9.088161 10.046027 10.105989 9.215087 8.166714 34 H 5.106391 5.996891 5.840254 4.727614 3.540184 35 H 6.797107 8.065536 8.393977 7.543052 6.170797 36 H 2.929202 4.246263 5.260319 5.271180 4.275157 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388250 2.140642 1.082823 41 H 8.264931 9.057795 8.683155 7.416206 6.434556 42 H 11.916395 12.913076 12.745505 11.545517 10.426904 43 H 11.040922 12.199292 12.305706 11.267767 10.007587 44 H 7.077485 8.229748 8.540698 7.772472 6.543878 45 H 5.410106 6.503488 6.798511 6.086617 4.905060 46 H 6.455393 7.444984 7.325240 6.172108 4.940523 47 H 6.782294 7.941016 8.096690 7.135017 5.821075 48 H 7.837355 8.942375 8.944899 7.837907 6.554794 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628206 5.615847 6.433783 7.194037 7.204644 33 H 3.163542 3.684423 4.089067 4.080252 3.605644 34 H 3.200498 3.617208 4.999589 5.880555 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308979 8.319228 9.601304 10.029611 9.215251 37 H 8.331936 9.143291 10.509129 11.151435 10.504511 38 H 10.046869 10.631463 12.014653 12.839815 12.369435 39 H 8.150213 8.193499 9.479104 10.608573 10.582992 40 H 5.905635 6.140486 7.479561 8.485624 8.323483 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163475 1.083327 44 H 2.739241 3.987086 4.919329 4.974347 4.039222 45 H 3.460954 4.488625 5.708050 6.128959 5.423100 46 H 3.319664 3.649164 4.728192 5.434036 5.217856 47 H 4.008035 4.724404 5.634198 5.957534 5.405631 48 H 2.672064 3.194738 3.927615 4.237062 3.851078 31 32 33 34 35 31 C 0.000000 32 H 6.469367 0.000000 33 H 3.109165 4.161249 0.000000 34 H 4.434733 5.019567 4.977561 0.000000 35 H 2.827615 7.126668 4.781736 3.484903 0.000000 36 H 7.860464 8.791748 8.575360 5.232215 5.211303 37 H 9.129050 8.388694 9.262151 5.634210 6.806496 38 H 11.023179 9.118592 10.880926 7.019110 8.931713 39 H 9.438531 7.378234 9.491193 5.013397 8.081852 40 H 7.131181 6.475579 7.588406 2.757684 5.632774 41 H 3.363395 5.280729 4.246600 3.182432 4.521077 42 H 3.383813 7.972778 4.844612 6.933303 6.052138 43 H 2.132468 7.990603 4.104376 6.554245 4.562396 44 H 2.799280 5.158583 2.679500 3.644381 2.562182 45 H 4.098631 4.601340 3.784802 2.558906 3.028508 46 H 4.242488 7.413628 6.256958 2.654878 3.060090 47 H 4.429264 8.595239 6.840400 3.883496 2.514429 48 H 3.070040 7.888279 5.749624 3.755749 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316952 0.000000 38 H 4.708644 2.456096 0.000000 39 H 6.282621 4.951592 4.297980 0.000000 40 H 4.744281 4.292190 4.950895 2.470334 0.000000 41 H 8.222065 8.816196 10.101200 7.353728 5.458288 42 H 11.090890 12.233699 13.911005 11.584817 9.504046 43 H 9.722466 11.144712 13.113674 11.542266 9.239823 44 H 6.056750 7.088026 9.033703 8.287281 6.107906 45 H 4.864021 5.513170 7.319409 6.656525 4.598587 46 H 5.799462 6.885687 8.469021 6.399313 4.061661 47 H 5.351887 6.962890 8.869227 7.554654 5.163778 48 H 6.692015 8.110932 9.929660 8.105555 5.719739 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477810 5.973425 4.512978 0.000000 45 H 4.571465 7.186705 6.069029 1.770219 0.000000 46 H 3.490846 6.387834 6.051272 4.763359 4.411024 47 H 4.893583 6.870734 5.983914 4.909993 4.828807 48 H 3.557772 5.132197 4.545776 4.418216 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299619 0.0724506 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4604389753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000001 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2240. 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 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1118. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000000600 0.000000292 2 9 0.000000292 0.000001082 0.000000712 3 9 -0.000000222 0.000000397 -0.000000085 4 8 -0.000000079 -0.000000118 -0.000000198 5 7 0.000000626 -0.000000449 0.000000789 6 7 0.000000754 -0.000000770 -0.000000044 7 7 0.000001178 -0.000000424 0.000000683 8 7 -0.000000320 0.000000216 -0.000000260 9 7 -0.000000416 -0.000002057 -0.000001028 10 6 0.000000788 -0.000000427 0.000000242 11 6 0.000000564 -0.000000186 0.000000368 12 6 0.000000616 0.000000579 0.000000378 13 6 -0.000000036 -0.000000044 0.000000297 14 6 0.000000003 0.000000987 -0.000000001 15 6 -0.000000758 0.000000687 -0.000000148 16 6 0.000000217 0.000000186 0.000000094 17 6 0.000000105 0.000000146 0.000000000 18 6 -0.000000328 -0.000000159 0.000000236 19 6 -0.000000463 -0.000001715 -0.000000905 20 6 -0.000000271 -0.000000442 -0.000000608 21 6 -0.000000122 -0.000000730 -0.000000231 22 6 -0.000000454 -0.000000981 -0.000000426 23 6 -0.000000209 -0.000001366 -0.000000733 24 6 -0.000000451 -0.000001097 -0.000000865 25 6 -0.000000461 -0.000000628 -0.000000560 26 6 0.000000091 0.000000664 0.000000112 27 6 -0.000000179 0.000000392 0.000000115 28 6 -0.000000261 0.000000686 0.000000047 29 6 0.000000051 0.000000907 0.000000368 30 6 0.000000112 0.000001116 0.000000587 31 6 0.000000311 0.000000856 0.000000257 32 1 0.000000887 -0.000001108 0.000000267 33 1 0.000000863 0.000000255 0.000000634 34 1 -0.000000185 -0.000000103 -0.000000113 35 1 0.000000059 0.000000929 0.000000345 36 1 -0.000000122 0.000000205 0.000000014 37 1 0.000000049 -0.000000582 -0.000000160 38 1 -0.000000111 -0.000001232 -0.000000510 39 1 -0.000000587 -0.000001274 -0.000000913 40 1 -0.000000450 -0.000000624 -0.000000518 41 1 -0.000000274 0.000000114 -0.000000119 42 1 0.000000001 0.000001091 0.000000383 43 1 0.000000282 0.000001383 0.000000730 44 1 0.000000614 0.000000380 0.000000541 45 1 0.000000318 0.000000088 0.000000306 46 1 -0.000000619 0.000000557 -0.000000228 47 1 -0.000000636 0.000001040 -0.000000101 48 1 -0.000000579 0.000000974 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000078 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 2.73D-12 DEPred=-5.82D-11 R=-4.69D-02 Trust test=-4.69D-02 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.12674208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52188 0.47812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 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0.00000 0.00000 -0.00000 0.00000 -0.00028 D98 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01180 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 -0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 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 0.000024 0.000004 NO Predicted change in Energy=-3.892323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977882 7.926448 6.673218 2 9 0 -1.990513 10.818673 2.821753 3 9 0 2.366504 9.377850 -0.055831 4 8 0 1.084620 8.418795 4.468697 5 7 0 1.126010 11.196779 5.089685 6 7 0 2.141833 10.917929 5.937937 7 7 0 2.704269 12.620396 4.567925 8 7 0 -0.492100 7.381574 6.489918 9 7 0 3.768869 4.254747 11.990734 10 6 0 3.060091 11.794864 5.586312 11 6 0 1.482610 12.211060 4.283780 12 6 0 -0.101959 10.427925 5.115415 13 6 0 -0.055169 9.191393 4.179112 14 6 0 -1.350966 8.338838 4.373504 15 6 0 -1.368149 7.117330 3.443824 16 6 0 -1.477974 7.879391 5.803049 17 6 0 -2.193708 7.228998 8.033991 18 6 0 -0.874368 7.013048 7.765468 19 6 0 2.985225 4.722717 11.279100 20 6 0 0.121157 6.430269 8.682390 21 6 0 -0.114461 6.371708 10.060250 22 6 0 0.818135 5.810368 10.914303 23 6 0 2.013883 5.302221 10.397587 24 6 0 2.264534 5.362451 9.024172 25 6 0 1.322711 5.922965 8.178256 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178338 9.295796 1.965431 28 6 0 1.282415 9.735493 0.657637 29 6 0 0.319161 10.525745 0.057531 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894026 10.445750 2.114490 32 1 0 4.017886 11.846077 6.084969 33 1 0 0.829199 12.615824 3.524548 34 1 0 0.914571 7.975125 5.322582 35 1 0 -2.207735 8.973993 4.140201 36 1 0 -2.743959 7.003293 8.934623 37 1 0 -1.027601 6.782495 10.475265 38 1 0 0.628757 5.771055 11.980546 39 1 0 3.191933 4.968392 8.625178 40 1 0 1.511630 5.964370 7.112844 41 1 0 1.953740 8.678763 2.398047 42 1 0 0.439329 10.848504 -0.969362 43 1 0 -1.581462 11.502760 0.394728 44 1 0 -0.929559 11.081281 4.840441 45 1 0 -0.240741 10.104606 6.146316 46 1 0 -0.485591 6.499239 3.616787 47 1 0 -2.258749 6.512938 3.627398 48 1 0 -1.376598 7.427117 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916671 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481293 3.872879 5.596754 2.846846 0.000000 6 N 5.975038 5.176557 6.192542 3.085779 1.352474 7 N 7.665002 5.323185 5.657501 4.504060 2.188566 8 N 2.551392 5.245411 7.416439 2.765359 4.374326 9 N 9.342163 12.661983 13.165582 9.006971 10.139083 10 C 7.252802 5.839891 6.177119 4.068094 2.084469 11 C 6.630484 4.017318 5.257430 3.817573 1.343656 12 C 4.117654 2.996699 5.825612 2.421326 1.449036 13 C 4.045109 2.869846 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875214 2.438757 3.849176 15 C 3.697959 3.804504 5.595102 2.959772 5.056836 16 C 1.734686 4.217843 7.166021 2.939106 4.277229 17 C 1.718449 6.332021 9.531963 4.987422 5.952542 18 C 2.540095 6.337893 8.790236 4.084417 5.353965 19 C 8.187593 11.551856 12.269219 7.978401 9.147624 20 C 3.984893 7.619994 9.491381 4.757910 6.052840 21 C 4.699828 8.700053 10.840995 6.074029 7.037514 22 C 6.072425 9.922752 11.639082 6.958502 7.939420 23 C 6.758343 10.191157 11.225375 6.762270 7.981726 24 C 6.291581 9.292243 9.928760 5.611220 7.128521 25 C 4.977367 7.977314 8.990324 4.477352 6.114824 26 C 5.273265 2.370106 3.620679 2.360342 3.013544 27 C 6.427483 3.618570 2.346055 2.654101 3.657518 28 C 7.590125 4.070470 1.346178 4.036953 4.669354 29 C 7.835443 3.614045 2.349921 4.948086 5.140415 30 C 6.923295 2.343832 3.605760 4.796888 4.701958 31 C 5.609932 1.357046 4.059773 3.683188 3.673741 32 H 8.040542 6.914116 6.821190 4.791936 3.126520 33 H 6.811626 3.416789 5.066250 4.309491 2.133411 34 H 4.120411 4.772779 5.744830 0.977179 3.236974 35 H 2.847218 2.277792 6.220406 3.354960 4.117786 36 H 2.453750 7.245136 10.610543 6.050303 6.880810 37 H 4.423549 8.705986 11.364850 6.574026 7.288925 38 H 6.769143 10.780655 12.684759 7.977858 8.784630 39 H 7.115256 9.734643 9.771620 5.798481 7.453895 40 H 4.919221 7.364966 7.985772 3.632913 5.623165 41 H 6.569929 4.507313 2.584688 2.260651 3.777626 42 H 8.867061 4.503062 2.590630 5.991024 6.107771 43 H 7.359309 2.554553 4.506071 5.763337 5.428319 44 H 4.184218 2.295580 6.143222 3.359158 2.073843 45 H 3.537504 3.824175 6.767018 2.722673 2.043850 46 H 4.194069 4.642670 5.468910 2.622215 5.180113 47 H 3.433975 4.388663 6.570149 3.939313 5.960976 48 H 4.592929 3.472680 4.882123 3.366121 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430870 0.000000 9 N 9.147764 11.234569 7.628360 0.000000 10 C 1.317518 1.358390 5.736872 9.918284 0.000000 11 C 2.200682 1.319373 5.664845 11.310484 2.087643 12 C 2.439518 3.602998 3.364777 10.018056 3.476899 13 C 3.301699 4.418568 2.967521 10.000759 4.296874 14 C 4.615063 5.900379 2.476533 10.045630 5.733449 15 C 5.743268 6.937718 3.180563 10.374633 6.788143 16 C 4.727993 6.441570 1.300600 8.885655 5.997662 17 C 6.066183 8.066658 2.302805 7.749472 7.378392 18 C 5.261695 7.380602 1.381654 6.857167 6.564637 19 C 8.223137 10.367841 6.488264 1.157375 9.079026 20 C 5.635090 7.868860 2.467387 5.383664 6.855794 21 C 6.538536 8.783905 3.729572 4.825820 7.713918 22 C 7.252832 9.497921 4.874483 3.505066 8.320340 23 C 7.172240 9.381752 5.086603 2.591389 8.148456 24 C 6.356354 8.528146 4.254213 3.505784 7.336739 25 C 5.535309 7.732966 2.876032 4.827176 6.649501 26 C 4.024816 4.375999 4.427238 11.338633 4.659350 27 C 4.397777 4.489366 5.188988 11.516498 4.785093 28 C 5.478898 5.063071 6.534932 12.831996 5.629652 29 C 6.168883 5.515430 7.205524 13.915001 6.300062 30 C 5.909803 5.419555 6.682267 13.777842 6.204786 31 C 4.904910 4.867870 5.356780 12.554334 5.432191 32 H 2.098250 2.150949 6.358911 9.621245 1.081043 33 H 3.229598 2.145821 6.159272 12.256655 3.146701 34 H 3.247296 5.034985 1.921900 8.151839 4.388988 35 H 5.092101 6.132454 3.316681 10.937182 6.148052 36 H 6.940855 8.961199 3.345228 7.701380 8.237557 37 H 6.909014 9.105197 4.065544 5.629590 8.107709 38 H 8.080399 10.303794 5.830702 3.487061 9.115037 39 H 6.612183 8.674807 4.894372 3.488425 7.473474 40 H 5.129845 7.225073 2.532081 5.640190 6.222756 41 H 4.192859 4.561594 4.940470 10.718501 4.593379 42 H 7.114360 6.239480 8.278165 14.917357 7.123261 43 H 6.703142 6.085407 7.437891 14.684246 6.970070 44 H 3.265674 3.955736 4.074308 10.945478 4.121023 45 H 2.526178 4.182536 2.756111 9.189943 3.750476 46 H 5.640560 6.967671 3.005568 9.657182 6.670423 47 H 6.641359 7.925729 3.474133 10.553529 7.747654 48 H 6.090947 6.952284 4.187134 11.338845 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897325 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976791 2.526439 1.506924 2.481681 17 C 7.238808 4.809016 4.825395 3.916775 4.665153 18 C 6.685569 4.390989 4.275304 3.672912 4.351011 19 C 10.357009 8.948246 8.923166 8.919985 9.277801 20 C 7.390458 5.362308 5.285302 4.937234 5.489323 21 C 8.367573 6.395659 6.522418 6.143096 6.775307 22 C 9.239818 7.469639 7.586620 7.340314 7.892785 23 C 9.240830 7.658392 7.620765 7.538754 7.942769 24 C 8.365774 6.821854 6.596698 6.599956 6.885947 25 C 7.398152 5.630749 5.345496 5.240336 5.575131 26 C 3.312823 2.515548 1.525464 2.537308 2.998127 27 C 3.737123 3.583752 2.536301 3.621044 3.662780 28 C 4.395159 4.718871 3.806042 4.763718 4.652215 29 C 4.696284 5.076328 4.348339 5.118546 5.092278 30 C 4.360248 4.386168 3.844251 4.417104 4.634697 31 C 3.670223 3.103746 2.557294 3.122662 3.615287 32 H 3.131313 4.463666 5.222014 6.637350 7.638460 33 H 1.080377 2.860912 3.596845 4.875086 5.921849 34 H 4.398287 2.663171 1.930603 2.483081 3.078369 35 H 4.910995 2.738477 2.163866 1.091745 2.153379 36 H 8.161806 5.770149 5.884918 4.952567 5.661690 37 H 8.608425 6.547822 6.811018 6.305415 7.047642 38 H 10.071889 8.327690 8.545692 8.269214 8.869934 39 H 8.615438 7.278369 6.938654 7.076338 7.229019 40 H 6.857520 5.149438 4.634147 4.619148 4.804597 41 H 4.031759 3.830086 2.733258 3.865108 3.816631 42 H 5.526345 6.123266 5.431144 6.168452 6.055150 43 H 5.001495 5.062517 4.689727 5.088633 5.345510 44 H 2.721182 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737407 4.183100 46 H 6.078125 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289557 6.767928 27 C 4.877449 7.243602 6.562390 10.531967 7.378781 28 C 6.126999 8.530917 7.911048 11.867728 8.756123 29 C 6.576007 8.989270 8.554288 12.911493 9.549886 30 C 5.870041 8.218755 7.962996 12.723880 9.093441 31 C 4.531298 6.861280 6.611912 11.480060 7.764792 32 H 6.783699 7.981229 7.079294 8.876240 7.159753 33 H 5.740071 7.647937 7.230398 11.273095 8.084909 34 H 2.442189 4.191640 3.177041 7.095483 3.782116 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742078 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784257 4.022104 2.686750 4.590302 2.148010 41 H 4.899969 7.146119 6.291424 9.776879 6.921492 42 H 7.639190 10.054555 9.629838 13.929525 10.619715 43 H 6.510717 8.774863 8.659405 13.612243 9.864807 44 H 3.388138 5.161097 5.010923 9.859676 6.123438 45 H 2.569078 3.955568 3.546952 8.106606 4.479218 46 H 2.769365 4.791858 4.198416 8.597304 5.102277 47 H 2.685192 4.464867 4.392065 9.447364 5.587820 48 H 3.436920 5.698830 5.407263 10.257761 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032407 9.071561 9.026778 7.926128 6.719320 27 C 8.703317 9.610425 9.367392 8.153334 7.070787 28 C 10.083424 10.991877 10.726396 9.491415 8.431886 29 C 10.839670 11.847079 11.707863 10.528283 9.388231 30 C 10.316891 11.423176 11.445986 10.361341 9.133646 31 C 8.963294 10.092323 10.174552 9.141123 7.882814 32 H 7.927665 8.366042 8.089299 7.331478 6.835867 33 H 9.088174 10.046037 10.105985 9.215068 8.166696 34 H 5.106404 5.996901 5.840255 4.727604 3.540171 35 H 6.797107 8.065536 8.393976 7.543050 6.170795 36 H 2.929197 4.246259 5.260320 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264945 9.057810 8.683161 7.416202 6.434550 42 H 11.916406 12.913087 12.745509 11.545513 10.426898 43 H 11.040928 12.199297 12.305704 11.267758 10.007578 44 H 7.077491 8.229749 8.540682 7.772442 6.543848 45 H 5.410116 6.503492 6.798495 6.086583 4.905026 46 H 6.455402 7.444998 7.325262 6.172138 4.940551 47 H 6.782293 7.941021 8.096707 7.135045 5.821102 48 H 7.837361 8.942385 8.944916 7.837929 6.554814 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628193 5.615832 6.433763 7.194016 7.204625 33 H 3.163571 3.684471 4.089118 4.080291 3.605665 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308984 8.319232 9.601307 10.029614 9.215255 37 H 8.331954 9.143311 10.509148 11.151452 10.504526 38 H 10.046882 10.631480 12.014671 12.839830 12.369447 39 H 8.150197 8.193486 9.479094 10.608561 10.582978 40 H 5.905616 6.140468 7.479546 8.485610 8.323468 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987087 4.919331 4.974349 4.039224 45 H 3.460954 4.488625 5.708051 6.128960 5.423101 46 H 3.319660 3.649160 4.728187 5.434031 5.217850 47 H 4.008035 4.724404 5.634197 5.957532 5.405629 48 H 2.672065 3.194740 3.927615 4.237059 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469352 0.000000 33 H 3.109178 4.161249 0.000000 34 H 4.434734 5.019569 4.977580 0.000000 35 H 2.827615 7.126665 4.781730 3.484904 0.000000 36 H 7.860469 8.791794 8.575365 5.232222 5.211303 37 H 9.129066 8.388773 9.262177 5.634230 6.806498 38 H 11.023190 9.118658 10.880945 7.019125 8.931714 39 H 9.438515 7.378171 9.491162 5.013378 8.081848 40 H 7.131163 6.475518 7.588374 2.757654 5.632771 41 H 3.363394 5.280717 4.246651 3.182433 4.521077 42 H 3.383813 7.972754 4.844650 6.933305 6.052138 43 H 2.132468 7.990583 4.104384 6.554245 4.562395 44 H 2.799280 5.158583 2.679482 3.644377 2.562174 45 H 4.098632 4.601347 3.784793 2.558901 3.028506 46 H 4.242483 7.413631 6.256980 2.654888 3.060090 47 H 4.429262 8.595241 6.840410 3.883503 2.514430 48 H 3.070037 7.888277 5.749643 3.755759 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316941 0.000000 38 H 4.708638 2.456096 0.000000 39 H 6.282626 4.951592 4.297980 0.000000 40 H 4.744289 4.292190 4.950895 2.470333 0.000000 41 H 8.222069 8.816217 10.101220 7.353716 5.458269 42 H 11.090892 12.233716 13.911021 11.584806 9.504033 43 H 9.722469 11.144725 13.113683 11.542251 9.239808 44 H 6.056762 7.088048 9.033713 8.287240 6.107864 45 H 4.864041 5.513200 7.319422 6.656478 4.598536 46 H 5.799455 6.885690 8.469031 6.399348 4.061698 47 H 5.351870 6.962878 8.869226 7.554691 5.163818 48 H 6.692007 8.110932 9.929667 8.105582 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512979 0.000000 45 H 4.571466 7.186706 6.069030 1.770219 0.000000 46 H 3.490844 6.387828 6.051266 4.763355 4.411025 47 H 4.893584 6.870732 5.983911 4.909987 4.828807 48 H 3.557776 5.132193 4.545770 4.418211 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598754704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000002 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2852 2398. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000045 0.000000648 0.000000225 2 9 0.000000326 0.000001082 0.000000640 3 9 -0.000000259 0.000000422 -0.000000071 4 8 -0.000000117 -0.000000051 -0.000000124 5 7 0.000000679 -0.000000230 0.000000403 6 7 0.000000669 -0.000000479 0.000000341 7 7 0.000001086 -0.000000504 0.000000470 8 7 -0.000000247 0.000000104 -0.000000222 9 7 -0.000000389 -0.000002087 -0.000000993 10 6 0.000000863 -0.000000722 0.000000282 11 6 0.000000681 -0.000000039 0.000000512 12 6 0.000000456 0.000000192 0.000000372 13 6 0.000000032 0.000000314 0.000000173 14 6 -0.000000137 0.000000651 0.000000131 15 6 -0.000000581 0.000000767 -0.000000097 16 6 -0.000000044 0.000000357 0.000000044 17 6 -0.000000058 0.000000201 -0.000000021 18 6 -0.000000249 -0.000000121 0.000000009 19 6 -0.000000690 -0.000001548 -0.000001149 20 6 -0.000000237 -0.000000489 -0.000000410 21 6 -0.000000097 -0.000000723 -0.000000262 22 6 -0.000000056 -0.000001132 -0.000000557 23 6 -0.000000312 -0.000001330 -0.000000655 24 6 -0.000000502 -0.000001136 -0.000000603 25 6 -0.000000345 -0.000000746 -0.000000530 26 6 0.000000056 0.000000568 0.000000210 27 6 -0.000000146 0.000000409 0.000000058 28 6 -0.000000212 0.000000621 0.000000157 29 6 0.000000022 0.000000938 0.000000348 30 6 0.000000166 0.000001111 0.000000514 31 6 0.000000228 0.000000867 0.000000434 32 1 0.000000904 -0.000001060 0.000000242 33 1 0.000000889 0.000000193 0.000000657 34 1 -0.000000150 -0.000000126 -0.000000144 35 1 0.000000001 0.000000896 0.000000333 36 1 -0.000000074 0.000000196 0.000000032 37 1 0.000000020 -0.000000508 -0.000000172 38 1 -0.000000101 -0.000001190 -0.000000543 39 1 -0.000000648 -0.000001293 -0.000000910 40 1 -0.000000506 -0.000000612 -0.000000571 41 1 -0.000000249 0.000000120 -0.000000132 42 1 -0.000000012 0.000001097 0.000000396 43 1 0.000000281 0.000001379 0.000000707 44 1 0.000000621 0.000000414 0.000000562 45 1 0.000000442 0.000000063 0.000000319 46 1 -0.000000697 0.000000543 -0.000000273 47 1 -0.000000684 0.000000999 -0.000000106 48 1 -0.000000578 0.000000974 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000594 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 0.000000034 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= -5.91D-12 DEPred=-3.89D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.38482203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.184316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977880 7.926455 6.673221 2 9 0 -1.990518 10.818668 2.821746 3 9 0 2.366508 9.377854 -0.055826 4 8 0 1.084620 8.418804 4.468701 5 7 0 1.126003 11.196784 5.089688 6 7 0 2.141814 10.917943 5.937958 7 7 0 2.704274 12.620387 4.567927 8 7 0 -0.492099 7.381574 6.489918 9 7 0 3.768870 4.254736 11.990725 10 6 0 3.060080 11.794870 5.586331 11 6 0 1.482617 12.211051 4.283772 12 6 0 -0.101967 10.427931 5.115413 13 6 0 -0.055172 9.191397 4.179112 14 6 0 -1.350965 8.338837 4.373504 15 6 0 -1.368143 7.117329 3.443826 16 6 0 -1.477974 7.879392 5.803049 17 6 0 -2.193705 7.229005 8.033994 18 6 0 -0.874366 7.013050 7.765468 19 6 0 2.985226 4.722709 11.279093 20 6 0 0.121159 6.430270 8.682389 21 6 0 -0.114451 6.371720 10.060251 22 6 0 0.818145 5.810378 10.914302 23 6 0 2.013884 5.302216 10.397582 24 6 0 2.264527 5.362433 9.024165 25 6 0 1.322705 5.922951 8.178251 26 6 0 0.069152 9.649635 2.729421 27 6 0 1.178339 9.295800 1.965434 28 6 0 1.282417 9.735495 0.657639 29 6 0 0.319162 10.525743 0.057530 30 6 0 -0.792653 10.886017 0.808259 31 6 0 -0.894029 10.445747 2.114487 32 1 0 4.017869 11.846087 6.085000 33 1 0 0.829217 12.615805 3.524525 34 1 0 0.914570 7.975132 5.322585 35 1 0 -2.207737 8.973989 4.140199 36 1 0 -2.743955 7.003301 8.934627 37 1 0 -1.027585 6.782519 10.475268 38 1 0 0.628773 5.771074 11.980547 39 1 0 3.191920 4.968362 8.625168 40 1 0 1.511617 5.964346 7.112838 41 1 0 1.953743 8.678770 2.398052 42 1 0 0.439330 10.848501 -0.969363 43 1 0 -1.581465 11.502752 0.394722 44 1 0 -0.929565 11.081287 4.840433 45 1 0 -0.240754 10.104614 6.146314 46 1 0 -0.485584 6.499240 3.616791 47 1 0 -2.258741 6.512934 3.627399 48 1 0 -1.376592 7.427114 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916670 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648250 4.234180 4.799413 0.000000 5 N 5.481285 3.872885 5.596756 2.846842 0.000000 6 N 5.975022 5.176562 6.192561 3.085785 1.352474 7 N 7.664995 5.323195 5.657490 4.504045 2.188566 8 N 2.551392 5.245413 7.416437 2.765358 4.374326 9 N 9.342163 12.661988 13.165575 9.006970 10.139087 10 C 7.252788 5.839900 6.177131 4.068090 2.084469 11 C 6.630480 4.017327 5.257412 3.817556 1.343656 12 C 4.117648 2.996699 5.825612 2.421325 1.449037 13 C 4.045106 2.869846 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697964 3.804503 5.595101 2.959773 5.056835 16 C 1.734685 4.217844 7.166021 2.939105 4.277227 17 C 1.718449 6.332021 9.531962 4.987420 5.952535 18 C 2.540095 6.337894 8.790234 4.084415 5.353961 19 C 8.187593 11.551860 12.269213 7.978400 9.147628 20 C 3.984893 7.619997 9.491378 4.757908 6.052840 21 C 4.699829 8.700053 10.840988 6.074023 7.037504 22 C 6.072426 9.922753 11.639074 6.958496 7.939413 23 C 6.758343 10.191161 11.225369 6.762269 7.981729 24 C 6.291580 9.292250 9.928759 5.611224 7.128534 25 C 4.977366 7.977320 8.990323 4.477357 6.114837 26 C 5.273264 2.370106 3.620679 2.360342 3.013547 27 C 6.427482 3.618570 2.346054 2.654101 3.657519 28 C 7.590124 4.070470 1.346178 4.036953 4.669357 29 C 7.835443 3.614045 2.349921 4.948086 5.140419 30 C 6.923295 2.343832 3.605760 4.796888 4.701963 31 C 5.609931 1.357046 4.059773 3.683188 3.673746 32 H 8.040524 6.914125 6.821211 4.791935 3.126520 33 H 6.811629 3.416798 5.066212 4.309468 2.133411 34 H 4.120408 4.772780 5.744829 0.977179 3.236972 35 H 2.847218 2.277793 6.220406 3.354961 4.117787 36 H 2.453750 7.245137 10.610542 6.050300 6.880801 37 H 4.423551 8.705983 11.364840 6.574016 7.288906 38 H 6.769144 10.780655 12.684749 7.977850 8.784617 39 H 7.115255 9.734652 9.771622 5.798490 7.453917 40 H 4.919219 7.364975 7.985776 3.632926 5.623187 41 H 6.569928 4.507313 2.584688 2.260651 3.777625 42 H 8.867061 4.503062 2.590630 5.991024 6.107776 43 H 7.359309 2.554553 4.506071 5.763337 5.428325 44 H 4.184217 2.295580 6.143219 3.359158 2.073844 45 H 3.537495 3.824173 6.767019 2.722674 2.043849 46 H 4.194073 4.642669 5.468909 2.622216 5.180111 47 H 3.433982 4.388663 6.570148 3.939314 5.960976 48 H 4.592933 3.472680 4.882123 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443880 6.430864 0.000000 9 N 9.147767 11.234564 7.628359 0.000000 10 C 1.317518 1.358390 5.736866 9.918280 0.000000 11 C 2.200682 1.319373 5.664842 11.310484 2.087643 12 C 2.439518 3.602998 3.364782 10.018066 3.476899 13 C 3.301704 4.418562 2.967522 10.000761 4.296874 14 C 4.615064 5.900376 2.476532 10.045629 5.733448 15 C 5.743272 6.937711 3.180559 10.374625 6.788142 16 C 4.727987 6.441565 1.300600 8.885654 5.997655 17 C 6.066166 8.066649 2.302805 7.749471 7.378376 18 C 5.261685 7.380594 1.381654 6.857167 6.564625 19 C 8.223138 10.367835 6.488263 1.157375 9.079020 20 C 5.635083 7.868852 2.467387 5.383663 6.855783 21 C 6.538515 8.783887 3.729571 4.825820 7.713894 22 C 7.252815 9.497905 4.874482 3.505066 8.320318 23 C 7.172239 9.381745 5.086602 2.591389 8.148449 24 C 6.356369 8.528150 4.254213 3.505783 7.336747 25 C 5.535323 7.732970 2.876033 4.827176 6.649508 26 C 4.024828 4.375996 4.427238 11.338633 4.659357 27 C 4.397793 4.489357 5.188986 11.516495 4.785101 28 C 5.478915 5.063065 6.534931 12.831992 5.629663 29 C 6.168899 5.515430 7.205523 13.914998 6.300076 30 C 5.909816 5.419561 6.682268 13.777843 6.204799 31 C 4.904920 4.867875 5.356781 12.554335 5.432201 32 H 2.098250 2.150949 6.358903 9.621238 1.081043 33 H 3.229598 2.145821 6.159270 12.256655 3.146701 34 H 3.247299 5.034972 1.921899 8.151839 4.388983 35 H 5.092101 6.132456 3.316682 10.937182 6.148053 36 H 6.940835 8.961190 3.345228 7.701379 8.237538 37 H 6.908980 9.105172 4.065542 5.629590 8.107674 38 H 8.080373 10.303772 5.830701 3.487061 9.115008 39 H 6.612211 8.674819 4.894373 3.488425 7.473495 40 H 5.129875 7.225087 2.532083 5.640190 6.222778 41 H 4.192875 4.561578 4.940468 10.718496 4.593385 42 H 7.114377 6.239481 8.278165 14.917354 7.123276 43 H 6.703154 6.085417 7.437892 14.684247 6.970084 44 H 3.265672 3.955740 4.074316 10.945491 4.121023 45 H 2.526173 4.182536 2.756118 9.189957 3.750473 46 H 5.640565 6.967660 3.005564 9.657171 6.670420 47 H 6.641361 7.925723 3.474128 10.553519 7.747652 48 H 6.090954 6.952279 4.187131 11.338837 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390289 1.551730 0.000000 14 C 4.799091 2.544551 1.563242 0.000000 15 C 5.897317 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976791 2.526439 1.506924 2.481681 17 C 7.238805 4.809014 4.825394 3.916775 4.665155 18 C 6.685566 4.390991 4.275304 3.672911 4.351010 19 C 10.357008 8.948255 8.923168 8.919983 9.277793 20 C 7.390456 5.362313 5.285302 4.937233 5.489319 21 C 8.367564 6.395656 6.522414 6.143094 6.775305 22 C 9.239809 7.469640 7.586617 7.340312 7.892781 23 C 9.240829 7.658400 7.620767 7.538753 7.942762 24 C 8.365781 6.821870 6.596704 6.599956 6.885938 25 C 7.398158 5.630765 5.345502 5.240336 5.575122 26 C 3.312815 2.515548 1.525464 2.537308 2.998127 27 C 3.737107 3.583752 2.536301 3.621044 3.662779 28 C 4.395145 4.718870 3.806042 4.763718 4.652214 29 C 4.696277 5.076328 4.348339 5.118547 5.092277 30 C 4.360248 4.386168 3.844251 4.417104 4.634697 31 C 3.670224 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222016 6.637349 7.638461 33 H 1.080377 2.860913 3.596832 4.875081 5.921837 34 H 4.398275 2.663173 1.930603 2.483080 3.078367 35 H 4.910997 2.738477 2.163866 1.091745 2.153379 36 H 8.161803 5.770146 5.884916 4.952567 5.661693 37 H 8.608408 6.547812 6.811010 6.305412 7.047643 38 H 10.071876 8.327686 8.545687 8.269212 8.869931 39 H 8.615450 7.278390 6.938663 7.076338 7.229007 40 H 6.857534 5.149461 4.634159 4.619149 4.804585 41 H 4.031738 3.830086 2.733258 3.865108 3.816630 42 H 5.526339 6.123266 5.431144 6.168452 6.055150 43 H 5.001499 5.062517 4.689727 5.088634 5.345510 44 H 2.721188 1.089682 2.184856 2.813650 4.225616 45 H 3.297901 1.089290 2.176761 2.737406 4.183100 46 H 6.078113 4.222279 2.783732 2.169244 1.091266 47 H 6.848147 4.710951 3.512018 2.171325 1.091859 48 H 5.883795 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605567 5.699796 0.000000 20 C 3.598303 2.533178 1.473584 4.226288 0.000000 21 C 4.717630 3.027202 2.500960 3.716559 1.399087 22 C 5.973097 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452214 2.418907 25 C 4.160895 3.753895 2.487133 3.717496 1.398299 26 C 3.869696 6.254476 5.762254 10.289557 6.767927 27 C 4.877448 7.243600 6.562389 10.531964 7.378779 28 C 6.126999 8.530916 7.911046 11.867724 8.756120 29 C 6.576007 8.989270 8.554288 12.911491 9.549885 30 C 5.870041 8.218755 7.962996 12.723880 9.093441 31 C 4.531298 6.861279 6.611912 11.480061 7.764793 32 H 6.783690 7.981208 7.079279 8.876231 7.159739 33 H 5.740071 7.647941 7.230398 11.273095 8.084910 34 H 2.442188 4.191637 3.177039 7.095482 3.782114 35 H 2.120322 4.266943 4.331944 9.798166 5.703136 36 H 3.489560 1.079285 2.205083 6.597055 2.932724 37 H 4.820333 2.742081 2.723901 4.581660 2.158265 38 H 6.858926 5.066283 4.644224 2.672822 3.401478 39 H 6.184365 5.870686 4.631902 2.673273 3.401473 40 H 3.784257 4.022102 2.686750 4.590302 2.148010 41 H 4.899968 7.146117 6.291421 9.776874 6.921489 42 H 7.639190 10.054554 9.629837 13.929522 10.619714 43 H 6.510718 8.774864 8.659406 13.612244 9.864808 44 H 3.388142 5.161100 5.010930 9.859688 6.123447 45 H 2.569077 3.955564 3.546955 8.106619 4.479226 46 H 2.769365 4.791860 4.198414 8.597294 5.102272 47 H 2.685192 4.464870 4.392064 9.447355 5.587815 48 H 3.436920 5.698832 5.407261 10.257753 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032403 9.071558 9.026778 7.926132 6.719324 27 C 8.703311 9.610419 9.367389 8.153335 7.070789 28 C 10.083418 10.991871 10.726392 9.491415 8.431887 29 C 10.839666 11.847074 11.707861 10.528285 9.388233 30 C 10.316889 11.423174 11.445987 10.361344 9.133649 31 C 8.963292 10.092321 10.174554 9.141128 7.882819 32 H 7.927634 8.366014 8.089288 7.331485 6.835873 33 H 9.088170 10.046033 10.105986 9.215073 8.166701 34 H 5.106398 5.996896 5.840254 4.727608 3.540177 35 H 6.797107 8.065536 8.393977 7.543051 6.170796 36 H 2.929200 4.246261 5.260319 5.271182 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264938 9.057802 8.683157 7.416202 6.434551 42 H 11.916401 12.913082 12.745507 11.545514 10.426900 43 H 11.040927 12.199296 12.305706 11.267762 10.007582 44 H 7.077494 8.229754 8.540694 7.772460 6.543866 45 H 5.410116 6.503495 6.798507 6.086604 4.905046 46 H 6.455399 7.444993 7.325254 6.172126 4.940540 47 H 6.782293 7.941018 8.096699 7.135033 5.821090 48 H 7.837359 8.942381 8.944910 7.837921 6.554806 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628204 5.615846 6.433781 7.194035 7.204641 33 H 3.163551 3.684438 4.089084 4.080266 3.605652 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308983 8.319231 9.601306 10.029613 9.215255 37 H 8.331946 9.143302 10.509140 11.151445 10.504521 38 H 10.046876 10.631472 12.014662 12.839824 12.369443 39 H 8.150204 8.193491 9.479097 10.608565 10.582984 40 H 5.905624 6.140475 7.479551 8.485615 8.323474 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987085 4.919328 4.974346 4.039221 45 H 3.460954 4.488626 5.708051 6.128960 5.423100 46 H 3.319660 3.649159 4.728186 5.434030 5.217850 47 H 4.008035 4.724404 5.634197 5.957532 5.405629 48 H 2.672064 3.194739 3.927614 4.237059 3.851073 31 32 33 34 35 31 C 0.000000 32 H 6.469364 0.000000 33 H 3.109170 4.161250 0.000000 34 H 4.434734 5.019565 4.977565 0.000000 35 H 2.827616 7.126666 4.781733 3.484904 0.000000 36 H 7.860469 8.791770 8.575370 5.232219 5.211303 37 H 9.129060 8.388729 9.262169 5.634221 6.806497 38 H 11.023186 9.118620 10.880939 7.019117 8.931713 39 H 9.438522 7.378194 9.491171 5.013387 8.081850 40 H 7.131171 6.475541 7.588384 2.757668 5.632773 41 H 3.363394 5.280729 4.246616 3.182433 4.521078 42 H 3.383813 7.972776 4.844626 6.933304 6.052139 43 H 2.132468 7.990599 4.104381 6.554245 4.562396 44 H 2.799278 5.158582 2.679492 3.644380 2.562178 45 H 4.098630 4.601343 3.784799 2.558906 3.028503 46 H 4.242483 7.413630 6.256963 2.654886 3.060090 47 H 4.429262 8.595240 6.840403 3.883501 2.514430 48 H 3.070036 7.888282 5.749629 3.755757 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316948 0.000000 38 H 4.708641 2.456096 0.000000 39 H 6.282624 4.951592 4.297980 0.000000 40 H 4.744285 4.292190 4.950894 2.470333 0.000000 41 H 8.222066 8.816207 10.101210 7.353719 5.458276 42 H 11.090892 12.233709 13.911014 11.584810 9.504038 43 H 9.722470 11.144720 13.113680 11.542257 9.239815 44 H 6.056765 7.088044 9.033714 8.287262 6.107886 45 H 4.864036 5.513190 7.319420 6.656505 4.598564 46 H 5.799457 6.885690 8.469028 6.399334 4.061683 47 H 5.351874 6.962882 8.869226 7.554674 5.163800 48 H 6.692009 8.110932 9.929664 8.105571 5.719756 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477810 5.973424 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770219 0.000000 46 H 3.490843 6.387827 6.051265 4.763357 4.411026 47 H 4.893583 6.870732 5.983911 4.909990 4.828806 48 H 3.557776 5.132193 4.545769 4.418212 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600955081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000000 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2363 1278. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000194 0.000000632 0.000000277 2 9 0.000000367 0.000001055 0.000000646 3 9 -0.000000272 0.000000424 -0.000000052 4 8 -0.000000084 -0.000000035 -0.000000116 5 7 0.000000721 -0.000000144 0.000000454 6 7 0.000000648 -0.000000701 0.000000111 7 7 0.000000892 -0.000000428 0.000000554 8 7 -0.000000219 0.000000077 -0.000000099 9 7 -0.000000519 -0.000001997 -0.000001107 10 6 0.000000871 -0.000000611 0.000000265 11 6 0.000000818 -0.000000160 0.000000551 12 6 0.000000562 0.000000335 0.000000365 13 6 0.000000023 0.000000091 0.000000235 14 6 -0.000000126 0.000000803 0.000000036 15 6 -0.000000631 0.000000776 -0.000000085 16 6 0.000000080 0.000000281 0.000000119 17 6 -0.000000032 0.000000179 -0.000000003 18 6 -0.000000178 -0.000000095 -0.000000111 19 6 -0.000000264 -0.000001818 -0.000000751 20 6 -0.000000262 -0.000000488 -0.000000400 21 6 -0.000000180 -0.000000677 -0.000000369 22 6 -0.000000426 -0.000000986 -0.000000439 23 6 -0.000000272 -0.000001336 -0.000000748 24 6 -0.000000428 -0.000001108 -0.000000905 25 6 -0.000000485 -0.000000653 -0.000000590 26 6 0.000000005 0.000000616 0.000000205 27 6 -0.000000076 0.000000362 0.000000041 28 6 -0.000000171 0.000000620 0.000000078 29 6 -0.000000002 0.000000944 0.000000357 30 6 0.000000159 0.000001099 0.000000554 31 6 0.000000132 0.000000950 0.000000362 32 1 0.000000940 -0.000001087 0.000000250 33 1 0.000000879 0.000000219 0.000000695 34 1 -0.000000185 -0.000000117 -0.000000149 35 1 0.000000006 0.000000905 0.000000320 36 1 -0.000000082 0.000000205 0.000000011 37 1 0.000000060 -0.000000574 -0.000000174 38 1 -0.000000101 -0.000001241 -0.000000467 39 1 -0.000000582 -0.000001277 -0.000000893 40 1 -0.000000479 -0.000000592 -0.000000519 41 1 -0.000000258 0.000000110 -0.000000121 42 1 -0.000000002 0.000001094 0.000000395 43 1 0.000000301 0.000001378 0.000000722 44 1 0.000000567 0.000000427 0.000000536 45 1 0.000000397 0.000000029 0.000000363 46 1 -0.000000653 0.000000528 -0.000000253 47 1 -0.000000683 0.000001003 -0.000000102 48 1 -0.000000580 0.000000983 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000596 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 0.000000053 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= -8.19D-12 DEPred=-4.18D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.10271464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 -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 0.000195 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.075663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926424 6.673210 2 9 0 -1.990502 10.818686 2.821764 3 9 0 2.366493 9.377838 -0.055840 4 8 0 1.084618 8.418779 4.468689 5 7 0 1.126026 11.196769 5.089680 6 7 0 2.141865 10.917903 5.937907 7 7 0 2.704271 12.620401 4.567921 8 7 0 -0.492100 7.381578 6.489922 9 7 0 3.768870 4.254774 11.990750 10 6 0 3.060114 11.794849 5.586284 11 6 0 1.482608 12.211068 4.283790 12 6 0 -0.101944 10.427917 5.115418 13 6 0 -0.055166 9.191387 4.179111 14 6 0 -1.350968 8.338842 4.373506 15 6 0 -1.368167 7.117339 3.443820 16 6 0 -1.477976 7.879388 5.803049 17 6 0 -2.193716 7.228975 8.033984 18 6 0 -0.874372 7.013041 7.765467 19 6 0 2.985225 4.722738 11.279114 20 6 0 0.121155 6.430269 8.682393 21 6 0 -0.114482 6.371677 10.060249 22 6 0 0.818115 5.810345 10.914305 23 6 0 2.013882 5.302235 10.397597 24 6 0 2.264551 5.362495 9.024186 25 6 0 1.322727 5.923002 8.178267 26 6 0 0.069155 9.649631 2.729422 27 6 0 1.178334 9.295788 1.965426 28 6 0 1.282409 9.735487 0.657633 29 6 0 0.319158 10.525748 0.057532 30 6 0 -0.792649 10.886030 0.808269 31 6 0 -0.894021 10.445756 2.114496 32 1 0 4.017919 11.846053 6.084924 33 1 0 0.829182 12.615847 3.524579 34 1 0 0.914572 7.975116 5.322578 35 1 0 -2.207733 8.974006 4.140210 36 1 0 -2.743970 7.003260 8.934611 37 1 0 -1.027637 6.782435 10.475258 38 1 0 0.628723 5.771008 11.980545 39 1 0 3.191966 4.968465 8.625198 40 1 0 1.511661 5.964429 7.112859 41 1 0 1.953734 8.678748 2.398037 42 1 0 0.439324 10.848508 -0.969360 43 1 0 -1.581456 11.502775 0.394740 44 1 0 -0.929543 11.081276 4.840449 45 1 0 -0.240723 10.104596 6.146319 46 1 0 -0.485612 6.499241 3.616775 47 1 0 -2.258770 6.512953 3.627398 48 1 0 -1.376621 7.427131 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481318 3.872872 5.596754 2.846854 0.000000 6 N 5.975074 5.176549 6.192517 3.085773 1.352474 7 N 7.665026 5.323170 5.657516 4.504082 2.188566 8 N 2.551392 5.245408 7.416442 2.765359 4.374321 9 N 9.342164 12.661976 13.165592 9.006973 10.139068 10 C 7.252835 5.839879 6.177104 4.068102 2.084469 11 C 6.630501 4.017305 5.257456 3.817597 1.343656 12 C 4.117675 2.996699 5.825613 2.421328 1.449036 13 C 4.045118 2.869847 4.882009 1.407084 2.499182 14 C 2.847034 2.994417 5.875214 2.438756 3.849175 15 C 3.697944 3.804501 5.595102 2.959773 5.056837 16 C 1.734686 4.217845 7.166022 2.939106 4.277234 17 C 1.718449 6.332026 9.531966 4.987428 5.952562 18 C 2.540095 6.337893 8.790240 4.084420 5.353971 19 C 8.187594 11.551849 12.269229 7.978403 9.147611 20 C 3.984893 7.619991 9.491387 4.757913 6.052840 21 C 4.699827 8.700058 10.841010 6.074044 7.037536 22 C 6.072424 9.922754 11.639097 6.958514 7.939435 23 C 6.758344 10.191152 11.225383 6.762272 7.981717 24 C 6.291583 9.292231 9.928759 5.611209 7.128488 25 C 4.977369 7.977301 8.990320 4.477339 6.114791 26 C 5.273272 2.370106 3.620679 2.360342 3.013541 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590127 4.070470 1.346178 4.036953 4.669352 29 C 7.835446 3.614045 2.349921 4.948086 5.140411 30 C 6.923300 2.343832 3.605760 4.796888 4.701952 31 C 5.609939 1.357046 4.059773 3.683189 3.673736 32 H 8.040579 6.914103 6.821165 4.791939 3.126520 33 H 6.811634 3.416775 5.066303 4.309521 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236975 35 H 2.847219 2.277792 6.220407 3.354960 4.117781 36 H 2.453749 7.245143 10.610545 6.050310 6.880834 37 H 4.423547 8.705999 11.364871 6.574049 7.288969 38 H 6.769141 10.780662 12.684780 7.977876 8.784658 39 H 7.115258 9.734624 9.771612 5.798461 7.453842 40 H 4.919226 7.364947 7.985759 3.632882 5.623108 41 H 6.569932 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991024 6.107767 43 H 7.359314 2.554553 4.506071 5.763337 5.428312 44 H 4.184236 2.295578 6.143224 3.359159 2.073841 45 H 3.537532 3.824175 6.767018 2.722674 2.043852 46 H 4.194055 4.642666 5.468906 2.622214 5.180116 47 H 3.433949 4.388662 6.570149 3.939313 5.960977 48 H 4.592914 3.472676 4.882126 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430874 0.000000 9 N 9.147751 11.234567 7.628361 0.000000 10 C 1.317518 1.358390 5.736876 9.918279 0.000000 11 C 2.200682 1.319373 5.664844 11.310476 2.087643 12 C 2.439519 3.602997 3.364768 10.018039 3.476899 13 C 3.301692 4.418575 2.967518 10.000755 4.296873 14 C 4.615061 5.900382 2.476535 10.045634 5.733451 15 C 5.743265 6.937727 3.180574 10.374654 6.788146 16 C 4.728003 6.441579 1.300600 8.885655 5.997673 17 C 6.066217 8.066681 2.302805 7.749472 7.378426 18 C 5.261712 7.380615 1.381654 6.857168 6.564656 19 C 8.223127 10.367841 6.488265 1.157375 9.079024 20 C 5.635098 7.868869 2.467387 5.383664 6.855807 21 C 6.538576 8.783939 3.729575 4.825820 7.713962 22 C 7.252862 9.497949 4.874485 3.505066 8.320377 23 C 7.172234 9.381754 5.086604 2.591389 8.148458 24 C 6.356314 8.528122 4.254212 3.505784 7.336707 25 C 5.535272 7.732943 2.876031 4.827176 6.649472 26 C 4.024801 4.376002 4.427238 11.338633 4.659341 27 C 4.397756 4.489379 5.188989 11.516503 4.785082 28 C 5.478875 5.063080 6.534934 12.832002 5.629636 29 C 6.168862 5.515429 7.205524 13.915004 6.300044 30 C 5.909786 5.419546 6.682267 13.777841 6.204769 31 C 4.904896 4.867863 5.356779 12.554331 5.432177 32 H 2.098250 2.150949 6.358917 9.621244 1.081043 33 H 3.229598 2.145821 6.159270 12.256646 3.146701 34 H 3.247288 5.034998 1.921901 8.151840 4.388992 35 H 5.092098 6.132449 3.316680 10.937181 6.148049 36 H 6.940897 8.961227 3.345228 7.701381 8.237598 37 H 6.909081 9.105253 4.065548 5.629589 8.107779 38 H 8.080446 10.303838 5.830705 3.487061 9.115092 39 H 6.612114 8.674760 4.894370 3.488426 7.473413 40 H 5.129773 7.225025 2.532078 5.640190 6.222695 41 H 4.192838 4.561615 4.940473 10.718508 4.593373 42 H 7.114338 6.239477 8.278167 14.917362 7.123241 43 H 6.703127 6.085392 7.437890 14.684243 6.970051 44 H 3.265678 3.955728 4.074295 10.945457 4.121022 45 H 2.526189 4.182536 2.756099 9.189921 3.750483 46 H 5.640556 6.967686 3.005584 9.657210 6.670428 47 H 6.641358 7.925736 3.474144 10.553553 7.747657 48 H 6.090941 6.952292 4.187145 11.338869 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390307 1.551731 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897334 3.918863 2.562479 1.535149 0.000000 16 C 5.462294 2.976793 2.526440 1.506924 2.481680 17 C 7.238823 4.809030 4.825401 3.916775 4.665147 18 C 6.685576 4.390989 4.275306 3.672914 4.351017 19 C 10.357002 8.948230 8.923163 8.919989 9.277821 20 C 7.390460 5.362301 5.285301 4.937236 5.489334 21 C 8.367596 6.395669 6.522427 6.143100 6.775313 22 C 9.239835 7.469644 7.586627 7.340318 7.892795 23 C 9.240826 7.658378 7.620763 7.538758 7.942787 24 C 8.365749 6.821823 6.596685 6.599958 6.885972 25 C 7.398127 5.630718 5.345482 5.240337 5.575154 26 C 3.312834 2.515548 1.525465 2.537308 2.998127 27 C 3.737145 3.583752 2.536301 3.621044 3.662780 28 C 4.395179 4.718871 3.806043 4.763718 4.652214 29 C 4.696294 5.076329 4.348339 5.118546 5.092275 30 C 4.360248 4.386168 3.844252 4.417103 4.634694 31 C 3.670222 3.103746 2.557295 3.122661 3.615284 32 H 3.131313 4.463667 5.222011 6.637351 7.638461 33 H 1.080377 2.860909 3.596861 4.875090 5.921863 34 H 4.398300 2.663166 1.930602 2.483084 3.078377 35 H 4.910988 2.738474 2.163866 1.091745 2.153379 36 H 8.161824 5.770166 5.884925 4.952566 5.661681 37 H 8.608465 6.547850 6.811037 6.305421 7.047641 38 H 10.071918 8.327703 8.545704 8.269219 8.869940 39 H 8.615395 7.278325 6.938632 7.076339 7.229049 40 H 6.857476 5.149390 4.634121 4.619149 4.804628 41 H 4.031787 3.830086 2.733258 3.865109 3.816633 42 H 5.526355 6.123267 5.431144 6.168451 6.055147 43 H 5.001488 5.062517 4.689728 5.088632 5.345506 44 H 2.721171 1.089682 2.184854 2.813642 4.225608 45 H 3.297894 1.089290 2.176762 2.737407 4.183101 46 H 6.078139 4.222278 2.783731 2.169243 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883813 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289557 6.767929 27 C 4.877450 7.243606 6.562394 10.531972 7.378785 28 C 6.127000 8.530920 7.911051 11.867733 8.756126 29 C 6.576008 8.989273 8.554291 12.911496 9.549889 30 C 5.870042 8.218759 7.962998 12.723879 9.093441 31 C 4.531299 6.861284 6.611914 11.480057 7.764792 32 H 6.783711 7.981269 7.079318 8.876242 7.159771 33 H 5.740073 7.647943 7.230399 11.273088 8.084907 34 H 2.442192 4.191647 3.177045 7.095484 3.782118 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022109 2.686752 4.590302 2.148011 41 H 4.899970 7.146123 6.291428 9.776887 6.921497 42 H 7.639191 10.054557 9.629840 13.929529 10.619718 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388136 5.161107 5.010920 9.859656 6.123428 45 H 2.569081 3.955585 3.546952 8.106585 4.479208 46 H 2.769365 4.791854 4.198425 8.597332 5.102294 47 H 2.685189 4.464854 4.392068 9.447386 5.587830 48 H 3.436920 5.698824 5.407268 10.257782 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405925 1.384479 0.000000 26 C 8.032417 9.071570 9.026778 7.926119 6.719310 27 C 8.703330 9.610438 9.367396 8.153328 7.070780 28 C 10.083437 10.991890 10.726401 9.491411 8.431880 29 C 10.839681 11.847089 11.707866 10.528278 9.388224 30 C 10.316900 11.423183 11.445986 10.361333 9.133637 31 C 8.963302 10.092329 10.174550 9.141113 7.882804 32 H 7.927719 8.366089 8.089305 7.331445 6.835837 33 H 9.088187 10.046046 10.105979 9.215047 8.166674 34 H 5.106417 5.996912 5.840256 4.727593 3.540158 35 H 6.797108 8.065536 8.393976 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264961 9.057825 8.683168 7.416198 6.434544 42 H 11.916417 12.913097 12.745513 11.545509 10.426893 43 H 11.040935 12.199302 12.305702 11.267749 10.007569 44 H 7.077496 8.229748 8.540665 7.772410 6.543817 45 H 5.410126 6.503494 6.798477 6.086547 4.904989 46 H 6.455413 7.445014 7.325288 6.172170 4.940582 47 H 6.782293 7.941026 8.096727 7.135076 5.821131 48 H 7.837368 8.942396 8.944936 7.837954 6.554837 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628179 5.615814 6.433739 7.193990 7.204602 33 H 3.163598 3.684516 4.089165 4.080325 3.605681 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093914 36 H 7.308990 8.319236 9.601311 10.029617 9.215259 37 H 8.331972 9.143331 10.509168 11.151470 10.504542 38 H 10.046896 10.631498 12.014688 12.839845 12.369458 39 H 8.150180 8.193473 9.479082 10.608549 10.582963 40 H 5.905596 6.140450 7.479531 8.485595 8.323452 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919333 4.974351 4.039225 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319657 3.649157 4.728183 5.434025 5.217845 47 H 4.008035 4.724405 5.634197 5.957531 5.405627 48 H 2.672065 3.194743 3.927616 4.237057 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469335 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019571 4.977598 0.000000 35 H 2.827615 7.126662 4.781722 3.484905 0.000000 36 H 7.860475 8.791843 8.575371 5.232229 5.211302 37 H 9.129082 8.388856 9.262204 5.634251 6.806500 38 H 11.023200 9.118726 10.880964 7.019140 8.931715 39 H 9.438498 7.378103 9.491128 5.013359 8.081845 40 H 7.131145 6.475452 7.588339 2.757623 5.632769 41 H 3.363394 5.280702 4.246700 3.182435 4.521078 42 H 3.383813 7.972727 4.844684 6.933306 6.052139 43 H 2.132467 7.990560 4.104388 6.554245 4.562395 44 H 2.799280 5.158583 2.679465 3.644371 2.562166 45 H 4.098632 4.601356 3.784785 2.558895 3.028504 46 H 4.242479 7.413633 6.257001 2.654898 3.060089 47 H 4.429261 8.595244 6.840419 3.883510 2.514431 48 H 3.070034 7.888274 5.749661 3.755768 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316928 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744296 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816240 10.101240 7.353703 5.458251 42 H 11.090895 12.233733 13.911036 11.584796 9.504020 43 H 9.722473 11.144738 13.113692 11.542236 9.239793 44 H 6.056775 7.088070 9.033721 8.287196 6.107819 45 H 4.864063 5.513230 7.319434 6.656428 4.598482 46 H 5.799448 6.885694 8.469044 6.399387 4.061739 47 H 5.351853 6.962866 8.869225 7.554731 5.163861 48 H 6.691998 8.110933 9.929675 8.105613 5.719795 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973430 4.512979 0.000000 45 H 4.571466 7.186707 6.069031 1.770218 0.000000 46 H 3.490843 6.387822 6.051260 4.763350 4.411026 47 H 4.893586 6.870730 5.983908 4.909981 4.828807 48 H 3.557781 5.132191 4.545765 4.418206 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593839264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000005 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3132 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2808 2689. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000014 0.000000668 0.000000160 2 9 0.000000363 0.000001061 0.000000579 3 9 -0.000000338 0.000000450 -0.000000036 4 8 -0.000000165 0.000000005 -0.000000036 5 7 0.000000591 -0.000000039 0.000000212 6 7 0.000000638 -0.000000355 0.000000442 7 7 0.000001001 -0.000000495 0.000000451 8 7 -0.000000195 -0.000000037 0.000000008 9 7 -0.000000533 -0.000002010 -0.000001109 10 6 0.000000929 -0.000000900 0.000000325 11 6 0.000000917 -0.000000019 0.000000578 12 6 0.000000331 -0.000000078 0.000000378 13 6 0.000000128 0.000000620 0.000000052 14 6 -0.000000238 0.000000374 0.000000186 15 6 -0.000000417 0.000000846 -0.000000061 16 6 -0.000000247 0.000000548 0.000000036 17 6 -0.000000143 0.000000208 0.000000014 18 6 -0.000000081 -0.000000050 -0.000000373 19 6 -0.000000351 -0.000001725 -0.000000876 20 6 -0.000000214 -0.000000546 -0.000000218 21 6 -0.000000082 -0.000000691 -0.000000418 22 6 -0.000000019 -0.000001150 -0.000000572 23 6 -0.000000547 -0.000001209 -0.000000742 24 6 -0.000000506 -0.000001112 -0.000000694 25 6 -0.000000401 -0.000000779 -0.000000504 26 6 0.000000003 0.000000471 0.000000281 27 6 -0.000000124 0.000000409 0.000000015 28 6 -0.000000125 0.000000565 0.000000205 29 6 -0.000000008 0.000000964 0.000000344 30 6 0.000000229 0.000001104 0.000000450 31 6 0.000000136 0.000000897 0.000000593 32 1 0.000000904 -0.000001027 0.000000204 33 1 0.000000858 0.000000190 0.000000654 34 1 -0.000000124 -0.000000153 -0.000000159 35 1 -0.000000057 0.000000872 0.000000313 36 1 -0.000000034 0.000000168 0.000000034 37 1 -0.000000001 -0.000000492 -0.000000173 38 1 -0.000000076 -0.000001211 -0.000000523 39 1 -0.000000628 -0.000001307 -0.000000878 40 1 -0.000000530 -0.000000579 -0.000000578 41 1 -0.000000241 0.000000116 -0.000000138 42 1 -0.000000024 0.000001098 0.000000408 43 1 0.000000283 0.000001384 0.000000683 44 1 0.000000617 0.000000458 0.000000588 45 1 0.000000571 0.000000019 0.000000325 46 1 -0.000000760 0.000000528 -0.000000309 47 1 -0.000000730 0.000000961 -0.000000108 48 1 -0.000000572 0.000000980 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 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= 9.09D-12 DEPred=-3.08D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.37066606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425838D-03 Quartic linear search produced a step of -0.64997. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 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1.86311 0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 0.00000 -0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 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-0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 -0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.602947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926438 6.673214 2 9 0 -1.990513 10.818678 2.821755 3 9 0 2.366496 9.377849 -0.055836 4 8 0 1.084619 8.418796 4.468694 5 7 0 1.126013 11.196775 5.089688 6 7 0 2.141830 10.917925 5.937947 7 7 0 2.704282 12.620380 4.567927 8 7 0 -0.492099 7.381576 6.489918 9 7 0 3.768872 4.254759 11.990738 10 6 0 3.060094 11.794854 5.586321 11 6 0 1.482623 12.211049 4.283778 12 6 0 -0.101959 10.427926 5.115415 13 6 0 -0.055170 9.191394 4.179110 14 6 0 -1.350967 8.338839 4.373504 15 6 0 -1.368152 7.117332 3.443822 16 6 0 -1.477974 7.879390 5.803048 17 6 0 -2.193710 7.228988 8.033987 18 6 0 -0.874368 7.013045 7.765466 19 6 0 2.985227 4.722727 11.279104 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114464 6.371704 10.060249 22 6 0 0.818133 5.810367 10.914304 23 6 0 2.013884 5.302228 10.397589 24 6 0 2.264539 5.362462 9.024175 25 6 0 1.322715 5.922974 8.178258 26 6 0 0.069151 9.649635 2.729420 27 6 0 1.178333 9.295796 1.965428 28 6 0 1.282409 9.735494 0.657634 29 6 0 0.319156 10.525748 0.057530 30 6 0 -0.792655 10.886026 0.808264 31 6 0 -0.894028 10.445754 2.114491 32 1 0 4.017888 11.846065 6.084984 33 1 0 0.829218 12.615811 3.524539 34 1 0 0.914571 7.975126 5.322579 35 1 0 -2.207736 8.973995 4.140202 36 1 0 -2.743962 7.003278 8.934617 37 1 0 -1.027607 6.782485 10.475263 38 1 0 0.628752 5.771051 11.980546 39 1 0 3.191941 4.968409 8.625182 40 1 0 1.511637 5.964382 7.112847 41 1 0 1.953736 8.678761 2.398042 42 1 0 0.439322 10.848507 -0.969363 43 1 0 -1.581465 11.502766 0.394731 44 1 0 -0.929556 11.081284 4.840439 45 1 0 -0.240744 10.104606 6.146315 46 1 0 -0.485594 6.499240 3.616784 47 1 0 -2.258751 6.512941 3.627397 48 1 0 -1.376602 7.427121 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481299 3.872882 5.596759 2.846844 0.000000 6 N 5.975040 5.176559 6.192556 3.085782 1.352474 7 N 7.665008 5.323190 5.657499 4.504051 2.188566 8 N 2.551392 5.245411 7.416439 2.765359 4.374320 9 N 9.342163 12.661982 13.165586 9.006973 10.139072 10 C 7.252804 5.839896 6.177129 4.068091 2.084469 11 C 6.630492 4.017322 5.257423 3.817563 1.343656 12 C 4.117661 2.996698 5.825613 2.421326 1.449036 13 C 4.045111 2.869847 4.882008 1.407085 2.499180 14 C 2.847035 2.994419 5.875213 2.438756 3.849175 15 C 3.697954 3.804505 5.595099 2.959773 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277228 17 C 1.718449 6.332024 9.531963 4.987424 5.952545 18 C 2.540095 6.337894 8.790237 4.084418 5.353962 19 C 8.187593 11.551855 12.269223 7.978403 9.147614 20 C 3.984893 7.619995 9.491383 4.757912 6.052835 21 C 4.699828 8.700054 10.840998 6.074032 7.037512 22 C 6.072425 9.922752 11.639086 6.958505 7.939416 23 C 6.758343 10.191157 11.225378 6.762272 7.981718 24 C 6.291581 9.292243 9.928762 5.611220 7.128509 25 C 4.977368 7.977313 8.990325 4.477352 6.114813 26 C 5.273267 2.370106 3.620679 2.360342 3.013547 27 C 6.427484 3.618570 2.346055 2.654101 3.657521 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835444 3.614045 2.349921 4.948086 5.140420 30 C 6.923297 2.343832 3.605760 4.796888 4.701962 31 C 5.609935 1.357046 4.059773 3.683189 3.673745 32 H 8.040543 6.914121 6.821206 4.791934 3.126520 33 H 6.811637 3.416793 5.066232 4.309478 2.133410 34 H 4.120413 4.772779 5.744830 0.977179 3.236969 35 H 2.847218 2.277794 6.220405 3.354960 4.117786 36 H 2.453750 7.245139 10.610543 6.050305 6.880814 37 H 4.423549 8.705987 11.364853 6.574031 7.288927 38 H 6.769143 10.780656 12.684764 7.977862 8.784627 39 H 7.115256 9.734642 9.771622 5.798480 7.453880 40 H 4.919222 7.364965 7.985772 3.632910 5.623150 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867061 4.503062 2.590631 5.991024 6.107776 43 H 7.359311 2.554553 4.506071 5.763337 5.428323 44 H 4.184229 2.295578 6.143221 3.359158 2.073843 45 H 3.537510 3.824172 6.767020 2.722675 2.043850 46 H 4.194064 4.642671 5.468907 2.622215 5.180112 47 H 3.433968 4.388665 6.570146 3.939313 5.960976 48 H 4.592924 3.472682 4.882120 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430861 0.000000 9 N 9.147750 11.234549 7.628360 0.000000 10 C 1.317518 1.358390 5.736862 9.918264 0.000000 11 C 2.200682 1.319373 5.664838 11.310469 2.087643 12 C 2.439518 3.602997 3.364775 10.018053 3.476899 13 C 3.301701 4.418564 2.967521 10.000759 4.296874 14 C 4.615062 5.900376 2.476533 10.045632 5.733448 15 C 5.743269 6.937714 3.180565 10.374638 6.788142 16 C 4.727989 6.441567 1.300600 8.885655 5.997658 17 C 6.066181 8.066661 2.302805 7.749471 7.378392 18 C 5.261689 7.380597 1.381654 6.857168 6.564630 19 C 8.223123 10.367823 6.488264 1.157375 9.079006 20 C 5.635081 7.868850 2.467387 5.383664 6.855782 21 C 6.538529 8.783899 3.729572 4.825820 7.713910 22 C 7.252823 9.497912 4.874483 3.505066 8.320329 23 C 7.172226 9.381735 5.086603 2.591389 8.148438 24 C 6.356338 8.528124 4.254213 3.505784 7.336717 25 C 5.535294 7.732947 2.876032 4.827176 6.649481 26 C 4.024824 4.375997 4.427238 11.338634 4.659355 27 C 4.397788 4.489363 5.188988 11.516501 4.785100 28 C 5.478910 5.063071 6.534933 12.831999 5.629661 29 C 6.168894 5.515433 7.205524 13.915003 6.300072 30 C 5.909812 5.419559 6.682268 13.777843 6.204795 31 C 4.904916 4.867873 5.356780 12.554334 5.432197 32 H 2.098250 2.150949 6.358900 9.621220 1.081043 33 H 3.229598 2.145821 6.159267 12.256642 3.146701 34 H 3.247293 5.034973 1.921901 8.151841 4.388981 35 H 5.092100 6.132455 3.316681 10.937182 6.148052 36 H 6.940854 8.961205 3.345228 7.701379 8.237558 37 H 6.909011 9.105198 4.065544 5.629590 8.107706 38 H 8.080391 10.303789 5.830702 3.487061 9.115028 39 H 6.612164 8.674779 4.894372 3.488426 7.473447 40 H 5.129827 7.225049 2.532082 5.640190 6.222733 41 H 4.192871 4.561588 4.940470 10.718504 4.593385 42 H 7.114372 6.239484 8.278166 14.917360 7.123272 43 H 6.703149 6.085414 7.437892 14.684246 6.970079 44 H 3.265673 3.955737 4.074308 10.945476 4.121023 45 H 2.526177 4.182537 2.756108 9.189941 3.750476 46 H 5.640562 6.967664 3.005572 9.657188 6.670420 47 H 6.641359 7.925725 3.474136 10.553535 7.747652 48 H 6.090951 6.952281 4.187137 11.338851 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897320 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976792 2.526440 1.506924 2.481680 17 C 7.238813 4.809021 4.825398 3.916775 4.665150 18 C 6.685567 4.390990 4.275305 3.672912 4.351012 19 C 10.356996 8.948244 8.923167 8.919986 9.277806 20 C 7.390452 5.362307 5.285302 4.937234 5.489325 21 C 8.367571 6.395660 6.522419 6.143096 6.775308 22 C 9.239813 7.469640 7.586621 7.340315 7.892787 23 C 9.240819 7.658389 7.620766 7.538755 7.942773 24 C 8.365757 6.821850 6.596697 6.599958 6.885953 25 C 7.398137 5.630745 5.345495 5.240337 5.575136 26 C 3.312819 2.515549 1.525465 2.537308 2.998127 27 C 3.737116 3.583753 2.536301 3.621043 3.662778 28 C 4.395154 4.718871 3.806042 4.763717 4.652213 29 C 4.696282 5.076329 4.348339 5.118546 5.092277 30 C 4.360249 4.386168 3.844252 4.417104 4.634697 31 C 3.670224 3.103746 2.557295 3.122662 3.615287 32 H 3.131313 4.463666 5.222014 6.637348 7.638460 33 H 1.080377 2.860912 3.596838 4.875083 5.921842 34 H 4.398276 2.663170 1.930603 2.483081 3.078370 35 H 4.910996 2.738477 2.163866 1.091745 2.153379 36 H 8.161814 5.770156 5.884921 4.952567 5.661687 37 H 8.608428 6.547826 6.811021 6.305415 7.047642 38 H 10.071887 8.327691 8.545694 8.269215 8.869935 39 H 8.615416 7.278363 6.938652 7.076339 7.229026 40 H 6.857501 5.149432 4.634145 4.619150 4.804604 41 H 4.031749 3.830087 2.733258 3.865107 3.816628 42 H 5.526344 6.123267 5.431144 6.168451 6.055149 43 H 5.001498 5.062517 4.689727 5.088634 5.345510 44 H 2.721184 1.089682 2.184855 2.813649 4.225615 45 H 3.297900 1.089290 2.176761 2.737405 4.183099 46 H 6.078118 4.222279 2.783732 2.169244 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883799 4.244582 2.834235 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289558 6.767929 27 C 4.877448 7.243603 6.562391 10.531970 7.378783 28 C 6.126999 8.530918 7.911049 11.867731 8.756124 29 C 6.576007 8.989271 8.554289 12.911495 9.549888 30 C 5.870042 8.218757 7.962997 12.723881 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783694 7.981226 7.079285 8.876216 7.159739 33 H 5.740072 7.647946 7.230398 11.273084 8.084905 34 H 2.442189 4.191642 3.177043 7.095484 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742077 2.723901 4.581660 2.158266 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184365 5.870688 4.631903 2.673273 3.401473 40 H 3.784258 4.022105 2.686750 4.590302 2.148011 41 H 4.899969 7.146120 6.291425 9.776883 6.921494 42 H 7.639190 10.054555 9.629838 13.929528 10.619716 43 H 6.510718 8.774865 8.659406 13.612243 9.864807 44 H 3.388142 5.161106 5.010928 9.859674 6.123440 45 H 2.569077 3.955573 3.546953 8.106604 4.479218 46 H 2.769365 4.791855 4.198417 8.597310 5.102281 47 H 2.685191 4.464862 4.392066 9.447370 5.587822 48 H 3.436920 5.698828 5.407264 10.257766 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026779 7.926129 6.719320 27 C 8.703319 9.610428 9.367394 8.153335 7.070787 28 C 10.083427 10.991880 10.726398 9.491417 8.431886 29 C 10.839673 11.847081 11.707865 10.528284 9.388231 30 C 10.316893 11.423178 11.445987 10.361341 9.133646 31 C 8.963296 10.092324 10.174553 9.141123 7.882814 32 H 7.927654 8.366027 8.089277 7.331452 6.835844 33 H 9.088174 10.046034 10.105976 9.215053 8.166683 34 H 5.106407 5.996904 5.840257 4.727604 3.540171 35 H 6.797107 8.065536 8.393976 7.543050 6.170795 36 H 2.929197 4.246259 5.260320 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057814 8.683165 7.416204 6.434551 42 H 11.916408 12.913089 12.745511 11.545514 10.426899 43 H 11.040929 12.199298 12.305705 11.267758 10.007579 44 H 7.077495 8.229751 8.540682 7.772439 6.543846 45 H 5.410118 6.503493 6.798493 6.086579 4.905022 46 H 6.455404 7.445001 7.325268 6.172145 4.940558 47 H 6.782294 7.941022 8.096712 7.135052 5.821108 48 H 7.837363 8.942387 8.944921 7.837935 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628200 5.615842 6.433776 7.194029 7.204635 33 H 3.163561 3.684455 4.089102 4.080280 3.605659 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331956 9.143314 10.509151 11.151455 10.504528 38 H 10.046885 10.631484 12.014675 12.839833 12.369449 39 H 8.150197 8.193487 9.479094 10.608562 10.582978 40 H 5.905615 6.140467 7.479545 8.485610 8.323468 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319660 3.649158 4.728185 5.434030 5.217850 47 H 4.008034 4.724402 5.634195 5.957531 5.405629 48 H 2.672064 3.194738 3.927613 4.237058 3.851074 31 32 33 34 35 31 C 0.000000 32 H 6.469359 0.000000 33 H 3.109174 4.161249 0.000000 34 H 4.434734 5.019562 4.977569 0.000000 35 H 2.827616 7.126665 4.781732 3.484904 0.000000 36 H 7.860472 8.791792 8.575377 5.232224 5.211303 37 H 9.129068 8.388767 9.262183 5.634234 6.806497 38 H 11.023191 9.118645 10.880946 7.019128 8.931713 39 H 9.438514 7.378140 9.491142 5.013377 8.081849 40 H 7.131163 6.475492 7.588357 2.757651 5.632772 41 H 3.363394 5.280727 4.246633 3.182434 4.521077 42 H 3.383813 7.972769 4.844640 6.933305 6.052138 43 H 2.132467 7.990593 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679487 3.644377 2.562176 45 H 4.098630 4.601346 3.784796 2.558902 3.028503 46 H 4.242484 7.413629 6.256970 2.654890 3.060090 47 H 4.429263 8.595240 6.840406 3.883504 2.514430 48 H 3.070037 7.888279 5.749636 3.755760 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708638 2.456095 0.000000 39 H 6.282626 4.951592 4.297981 0.000000 40 H 4.744289 4.292190 4.950895 2.470333 0.000000 41 H 8.222069 8.816221 10.101225 7.353716 5.458268 42 H 11.090893 12.233718 13.911024 11.584807 9.504033 43 H 9.722471 11.144726 13.113685 11.542251 9.239808 44 H 6.056773 7.088055 9.033716 8.287235 6.107860 45 H 4.864048 5.513204 7.319424 6.656473 4.598530 46 H 5.799451 6.885691 8.469034 6.399357 4.061707 47 H 5.351864 6.962876 8.869227 7.554700 5.163827 48 H 6.692003 8.110932 9.929669 8.105589 5.719773 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973425 4.512976 0.000000 45 H 4.571469 7.186707 6.069028 1.770219 0.000000 46 H 3.490841 6.387827 6.051266 4.763356 4.411025 47 H 4.893581 6.870730 5.983911 4.909989 4.828805 48 H 3.557773 5.132192 4.545770 4.418212 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599037086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-43334.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000002 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3110 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3426 2052. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 0.000000547 0.000000175 2 9 0.000000348 0.000001066 0.000000633 3 9 -0.000000327 0.000000444 -0.000000034 4 8 -0.000000171 -0.000000042 -0.000000070 5 7 0.000000680 -0.000000153 0.000000282 6 7 0.000000829 -0.000000722 0.000000186 7 7 0.000000795 -0.000000434 0.000000538 8 7 -0.000000150 0.000000104 -0.000000263 9 7 -0.000000555 -0.000001980 -0.000001136 10 6 0.000000885 -0.000000748 0.000000299 11 6 0.000000856 0.000000142 0.000000589 12 6 0.000000387 0.000000143 0.000000382 13 6 0.000000084 0.000000274 0.000000155 14 6 -0.000000148 0.000000628 0.000000176 15 6 -0.000000560 0.000000792 -0.000000074 16 6 -0.000000303 0.000000482 -0.000000062 17 6 -0.000000128 0.000000262 0.000000027 18 6 -0.000000238 -0.000000181 0.000000046 19 6 -0.000000225 -0.000001830 -0.000000730 20 6 -0.000000200 -0.000000512 -0.000000339 21 6 -0.000000133 -0.000000756 -0.000000342 22 6 -0.000000293 -0.000001051 -0.000000508 23 6 -0.000000437 -0.000001250 -0.000000810 24 6 -0.000000449 -0.000001095 -0.000000802 25 6 -0.000000409 -0.000000658 -0.000000530 26 6 0.000000049 0.000000567 0.000000221 27 6 -0.000000163 0.000000394 0.000000072 28 6 -0.000000099 0.000000572 0.000000098 29 6 -0.000000008 0.000000955 0.000000356 30 6 0.000000159 0.000001109 0.000000536 31 6 0.000000198 0.000000885 0.000000459 32 1 0.000000922 -0.000001080 0.000000221 33 1 0.000000872 0.000000207 0.000000736 34 1 -0.000000123 -0.000000102 -0.000000161 35 1 0.000000023 0.000000895 0.000000327 36 1 -0.000000053 0.000000184 0.000000021 37 1 0.000000018 -0.000000564 -0.000000179 38 1 -0.000000089 -0.000001259 -0.000000506 39 1 -0.000000590 -0.000001264 -0.000000876 40 1 -0.000000490 -0.000000571 -0.000000572 41 1 -0.000000251 0.000000110 -0.000000125 42 1 -0.000000005 0.000001099 0.000000390 43 1 0.000000295 0.000001392 0.000000704 44 1 0.000000609 0.000000421 0.000000546 45 1 0.000000472 0.000000071 0.000000361 46 1 -0.000000709 0.000000539 -0.000000290 47 1 -0.000000691 0.000000990 -0.000000104 48 1 -0.000000576 0.000000980 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000077 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= -4.05D-11 DEPred=-1.60D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.70658495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27791 0.72209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 -0.00000 1.79144 A7 1.78795 0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 -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 0.000018 0.000004 NO Predicted change in Energy=-4.927303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926426 6.673210 2 9 0 -1.990504 10.818686 2.821763 3 9 0 2.366493 9.377841 -0.055839 4 8 0 1.084619 8.418783 4.468690 5 7 0 1.126022 11.196771 5.089682 6 7 0 2.141857 10.917910 5.937917 7 7 0 2.704275 12.620394 4.567918 8 7 0 -0.492100 7.381578 6.489921 9 7 0 3.768871 4.254772 11.990749 10 6 0 3.060110 11.794849 5.586289 11 6 0 1.482611 12.211063 4.283785 12 6 0 -0.101947 10.427919 5.115419 13 6 0 -0.055167 9.191388 4.179111 14 6 0 -1.350968 8.338841 4.373506 15 6 0 -1.368163 7.117337 3.443820 16 6 0 -1.477976 7.879388 5.803048 17 6 0 -2.193715 7.228976 8.033984 18 6 0 -0.874371 7.013041 7.765467 19 6 0 2.985226 4.722737 11.279112 20 6 0 0.121155 6.430269 8.682392 21 6 0 -0.114478 6.371683 10.060249 22 6 0 0.818119 5.810350 10.914305 23 6 0 2.013883 5.302234 10.397596 24 6 0 2.264549 5.362488 9.024184 25 6 0 1.322725 5.922996 8.178265 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178333 9.295790 1.965427 28 6 0 1.282409 9.735489 0.657634 29 6 0 0.319158 10.525749 0.057532 30 6 0 -0.792650 10.886031 0.808269 31 6 0 -0.894023 10.445757 2.114496 32 1 0 4.017913 11.846055 6.084934 33 1 0 0.829190 12.615837 3.524567 34 1 0 0.914572 7.975118 5.322578 35 1 0 -2.207734 8.974002 4.140208 36 1 0 -2.743969 7.003262 8.934612 37 1 0 -1.027631 6.782446 10.475259 38 1 0 0.628729 5.771018 11.980545 39 1 0 3.191960 4.968453 8.625195 40 1 0 1.511655 5.964418 7.112856 41 1 0 1.953733 8.678751 2.398039 42 1 0 0.439324 10.848509 -0.969360 43 1 0 -1.581457 11.502775 0.394739 44 1 0 -0.929547 11.081278 4.840450 45 1 0 -0.240726 10.104598 6.146319 46 1 0 -0.485608 6.499240 3.616777 47 1 0 -2.258765 6.512950 3.627396 48 1 0 -1.376615 7.427129 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648257 4.234180 4.799412 0.000000 5 N 5.481315 3.872873 5.596754 2.846852 0.000000 6 N 5.975068 5.176550 6.192526 3.085777 1.352474 7 N 7.665023 5.323172 5.657506 4.504073 2.188566 8 N 2.551392 5.245409 7.416440 2.765359 4.374322 9 N 9.342164 12.661977 13.165590 9.006973 10.139069 10 C 7.252830 5.839881 6.177107 4.068098 2.084469 11 C 6.630500 4.017307 5.257445 3.817588 1.343656 12 C 4.117672 2.996699 5.825613 2.421327 1.449036 13 C 4.045116 2.869847 4.882008 1.407085 2.499181 14 C 2.847034 2.994419 5.875213 2.438756 3.849176 15 C 3.697946 3.804503 5.595100 2.959773 5.056837 16 C 1.734686 4.217846 7.166021 2.939106 4.277234 17 C 1.718449 6.332026 9.531964 4.987427 5.952560 18 C 2.540095 6.337894 8.790239 4.084420 5.353970 19 C 8.187594 11.551850 12.269227 7.978403 9.147612 20 C 3.984893 7.619992 9.491386 4.757913 6.052840 21 C 4.699827 8.700057 10.841007 6.074041 7.037531 22 C 6.072424 9.922753 11.639094 6.958512 7.939431 23 C 6.758344 10.191153 11.225382 6.762272 7.981717 24 C 6.291582 9.292234 9.928760 5.611212 7.128493 25 C 4.977369 7.977304 8.990321 4.477342 6.114797 26 C 5.273270 2.370106 3.620679 2.360342 3.013542 27 C 6.427485 3.618570 2.346055 2.654101 3.657517 28 C 7.590126 4.070470 1.346178 4.036953 4.669352 29 C 7.835445 3.614045 2.349921 4.948086 5.140412 30 C 6.923299 2.343832 3.605760 4.796888 4.701953 31 C 5.609938 1.357046 4.059773 3.683188 3.673736 32 H 8.040573 6.914105 6.821170 4.791937 3.126520 33 H 6.811636 3.416776 5.066284 4.309510 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236974 35 H 2.847219 2.277794 6.220406 3.354960 4.117783 36 H 2.453749 7.245142 10.610544 6.050309 6.880831 37 H 4.423547 8.705996 11.364866 6.574045 7.288960 38 H 6.769142 10.780660 12.684775 7.977873 8.784651 39 H 7.115258 9.734629 9.771614 5.798465 7.453852 40 H 4.919225 7.364952 7.985762 3.632889 5.623119 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991024 6.107768 43 H 7.359314 2.554553 4.506071 5.763337 5.428312 44 H 4.184233 2.295579 6.143225 3.359158 2.073842 45 H 3.537529 3.824176 6.767018 2.722673 2.043851 46 H 4.194056 4.642669 5.468906 2.622215 5.180116 47 H 3.433953 4.388664 6.570147 3.939313 5.960977 48 H 4.592916 3.472679 4.882122 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443882 6.430871 0.000000 9 N 9.147751 11.234563 7.628361 0.000000 10 C 1.317518 1.358390 5.736873 9.918276 0.000000 11 C 2.200682 1.319373 5.664843 11.310474 2.087643 12 C 2.439519 3.602997 3.364769 10.018040 3.476899 13 C 3.301695 4.418571 2.967519 10.000756 4.296872 14 C 4.615063 5.900380 2.476534 10.045634 5.733450 15 C 5.743267 6.937722 3.180572 10.374651 6.788144 16 C 4.728001 6.441576 1.300600 8.885655 5.997670 17 C 6.066211 8.066678 2.302805 7.749472 7.378420 18 C 5.261709 7.380612 1.381654 6.857168 6.564652 19 C 8.223126 10.367837 6.488265 1.157375 9.079020 20 C 5.635096 7.868866 2.467387 5.383664 6.855803 21 C 6.538566 8.783931 3.729574 4.825820 7.713952 22 C 7.252854 9.497942 4.874485 3.505066 8.320367 23 C 7.172233 9.381750 5.086604 2.591389 8.148455 24 C 6.356321 8.528122 4.254213 3.505784 7.336710 25 C 5.535279 7.732945 2.876031 4.827176 6.649475 26 C 4.024806 4.375997 4.427237 11.338633 4.659342 27 C 4.397764 4.489371 5.188988 11.516502 4.785084 28 C 5.478883 5.063073 6.534933 12.832001 5.629639 29 C 6.168869 5.515424 7.205524 13.915003 6.300047 30 C 5.909791 5.419544 6.682267 13.777841 6.204771 31 C 4.904900 4.867861 5.356779 12.554331 5.432179 32 H 2.098250 2.150949 6.358914 9.621239 1.081043 33 H 3.229598 2.145821 6.159269 12.256645 3.146701 34 H 3.247291 5.034992 1.921901 8.151840 4.388990 35 H 5.092100 6.132450 3.316680 10.937181 6.148050 36 H 6.940889 8.961224 3.345228 7.701380 8.237591 37 H 6.909066 9.105242 4.065547 5.629589 8.107765 38 H 8.080434 10.303828 5.830704 3.487061 9.115079 39 H 6.612127 8.674765 4.894371 3.488426 7.473421 40 H 5.129788 7.225031 2.532079 5.640190 6.222705 41 H 4.192846 4.561605 4.940472 10.718507 4.593374 42 H 7.114345 6.239473 8.278166 14.917361 7.123245 43 H 6.703130 6.085392 7.437890 14.684243 6.970054 44 H 3.265677 3.955732 4.074297 10.945459 4.121022 45 H 2.526185 4.182536 2.756100 9.189922 3.750480 46 H 5.640559 6.967679 3.005581 9.657206 6.670426 47 H 6.641359 7.925732 3.474143 10.553550 7.747655 48 H 6.090943 6.952286 4.187143 11.338865 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390303 1.551730 0.000000 14 C 4.799096 2.544550 1.563242 0.000000 15 C 5.897330 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976793 2.526440 1.506924 2.481680 17 C 7.238822 4.809028 4.825400 3.916775 4.665147 18 C 6.685574 4.390989 4.275306 3.672913 4.351016 19 C 10.357001 8.948232 8.923163 8.919988 9.277818 20 C 7.390459 5.362302 5.285301 4.937236 5.489332 21 C 8.367591 6.395666 6.522425 6.143099 6.775312 22 C 9.239830 7.469642 7.586625 7.340317 7.892793 23 C 9.240824 7.658379 7.620763 7.538757 7.942784 24 C 8.365751 6.821829 6.596688 6.599958 6.885968 25 C 7.398130 5.630724 5.345485 5.240337 5.575150 26 C 3.312828 2.515549 1.525465 2.537308 2.998127 27 C 3.737136 3.583752 2.536301 3.621044 3.662779 28 C 4.395170 4.718871 3.806042 4.763717 4.652213 29 C 4.696288 5.076329 4.348339 5.118546 5.092275 30 C 4.360245 4.386168 3.844252 4.417104 4.634695 31 C 3.670220 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222011 6.637350 7.638460 33 H 1.080377 2.860911 3.596854 4.875087 5.921856 34 H 4.398294 2.663167 1.930602 2.483083 3.078376 35 H 4.910990 2.738475 2.163866 1.091745 2.153379 36 H 8.161823 5.770163 5.884924 4.952566 5.661682 37 H 8.608458 6.547843 6.811033 6.305419 7.047641 38 H 10.071911 8.327699 8.545702 8.269218 8.869939 39 H 8.615400 7.278333 6.938637 7.076339 7.229044 40 H 6.857482 5.149399 4.634127 4.619149 4.804623 41 H 4.031777 3.830087 2.733258 3.865108 3.816630 42 H 5.526349 6.123267 5.431144 6.168451 6.055147 43 H 5.001487 5.062517 4.689728 5.088633 5.345508 44 H 2.721176 1.089682 2.184854 2.813644 4.225610 45 H 3.297896 1.089290 2.176761 2.737408 4.183102 46 H 6.078134 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883807 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762257 10.289557 6.767929 27 C 4.877449 7.243605 6.562393 10.531971 7.378784 28 C 6.126999 8.530919 7.911050 11.867732 8.756126 29 C 6.576007 8.989272 8.554290 12.911496 9.549888 30 C 5.870042 8.218758 7.962998 12.723879 9.093441 31 C 4.531299 6.861284 6.611913 11.480058 7.764792 32 H 6.783708 7.981262 7.079312 8.876237 7.159766 33 H 5.740073 7.647944 7.230399 11.273086 8.084907 34 H 2.442191 4.191646 3.177045 7.095484 3.782118 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784257 4.022108 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291427 9.776885 6.921496 42 H 7.639190 10.054556 9.629839 13.929529 10.619717 43 H 6.510718 8.774866 8.659406 13.612241 9.864806 44 H 3.388136 5.161105 5.010920 9.859658 6.123428 45 H 2.569082 3.955584 3.546952 8.106587 4.479209 46 H 2.769365 4.791854 4.198423 8.597327 5.102291 47 H 2.685190 4.464856 4.392068 9.447384 5.587830 48 H 3.436920 5.698825 5.407267 10.257779 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026778 7.926121 6.719312 27 C 8.703327 9.610435 9.367395 8.153330 7.070781 28 C 10.083434 10.991887 10.726400 9.491412 8.431881 29 C 10.839679 11.847087 11.707865 10.528279 9.388226 30 C 10.316898 11.423181 11.445986 10.361335 9.133639 31 C 8.963300 10.092327 10.174551 9.141116 7.882806 32 H 7.927707 8.366077 8.089300 7.331448 6.835840 33 H 9.088184 10.046044 10.105978 9.215048 8.166676 34 H 5.106414 5.996910 5.840256 4.727596 3.540161 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929193 4.246257 5.260320 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057822 8.683167 7.416199 6.434545 42 H 11.916414 12.913095 12.745512 11.545510 10.426894 43 H 11.040933 12.199301 12.305703 11.267751 10.007572 44 H 7.077494 8.229746 8.540667 7.772415 6.543822 45 H 5.410123 6.503491 6.798478 6.086552 4.904995 46 H 6.455411 7.445011 7.325284 6.172165 4.940577 47 H 6.782294 7.941026 8.096725 7.135072 5.821127 48 H 7.837367 8.942394 8.944932 7.837950 6.554833 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628182 5.615817 6.433744 7.193995 7.204606 33 H 3.163586 3.684498 4.089147 4.080310 3.605672 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308989 8.319235 9.601309 10.029616 9.215258 37 H 8.331968 9.143326 10.509163 11.151466 10.504538 38 H 10.046893 10.631494 12.014685 12.839842 12.369455 39 H 8.150184 8.193476 9.479085 10.608552 10.582967 40 H 5.905600 6.140454 7.479534 8.485599 8.323456 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919334 4.974352 4.039226 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319659 3.649157 4.728183 5.434027 5.217847 47 H 4.008035 4.724403 5.634195 5.957531 5.405628 48 H 2.672065 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469338 0.000000 33 H 3.109182 4.161249 0.000000 34 H 4.434734 5.019569 4.977590 0.000000 35 H 2.827616 7.126663 4.781723 3.484905 0.000000 36 H 7.860474 8.791835 8.575374 5.232228 5.211302 37 H 9.129078 8.388838 9.262200 5.634247 6.806499 38 H 11.023198 9.118710 10.880960 7.019137 8.931714 39 H 9.438502 7.378112 9.491131 5.013363 8.081846 40 H 7.131150 6.475462 7.588343 2.757629 5.632770 41 H 3.363394 5.280706 4.246682 3.182434 4.521078 42 H 3.383813 7.972732 4.844670 6.933305 6.052139 43 H 2.132467 7.990564 4.104382 6.554245 4.562396 44 H 2.799281 5.158584 2.679472 3.644372 2.562169 45 H 4.098633 4.601353 3.784789 2.558896 3.028506 46 H 4.242481 7.413632 6.256992 2.654897 3.060090 47 H 4.429262 8.595242 6.840414 3.883509 2.514430 48 H 3.070035 7.888273 5.749652 3.755766 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816235 10.101236 7.353706 5.458254 42 H 11.090894 12.233729 13.911032 11.584798 9.504023 43 H 9.722473 11.144735 13.113690 11.542240 9.239797 44 H 6.056773 7.088064 9.033717 8.287204 6.107827 45 H 4.864060 5.513223 7.319430 6.656436 4.598491 46 H 5.799448 6.885693 8.469042 6.399381 4.061732 47 H 5.351856 6.962869 8.869227 7.554725 5.163854 48 H 6.691999 8.110933 9.929674 8.105608 5.719790 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973431 4.512981 0.000000 45 H 4.571466 7.186707 6.069031 1.770218 0.000000 46 H 3.490842 6.387824 6.051262 4.763352 4.411027 47 H 4.893583 6.870730 5.983909 4.909983 4.828808 48 H 3.557777 5.132190 4.545767 4.418208 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595942439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2838 2415. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000019 0.000000637 0.000000186 2 9 0.000000336 0.000001048 0.000000625 3 9 -0.000000324 0.000000452 -0.000000035 4 8 -0.000000143 0.000000004 -0.000000051 5 7 0.000000607 -0.000000152 0.000000528 6 7 0.000000581 -0.000000480 0.000000118 7 7 0.000001043 -0.000000378 0.000000573 8 7 -0.000000181 -0.000000040 -0.000000065 9 7 -0.000000508 -0.000002017 -0.000001096 10 6 0.000000853 -0.000000758 0.000000341 11 6 0.000000897 -0.000000266 0.000000459 12 6 0.000000489 0.000000182 0.000000396 13 6 0.000000106 0.000000408 0.000000139 14 6 -0.000000161 0.000000566 0.000000139 15 6 -0.000000523 0.000000816 -0.000000081 16 6 -0.000000208 0.000000472 0.000000089 17 6 -0.000000113 0.000000207 0.000000047 18 6 -0.000000114 -0.000000051 -0.000000283 19 6 -0.000000371 -0.000001733 -0.000000868 20 6 -0.000000242 -0.000000517 -0.000000309 21 6 -0.000000119 -0.000000664 -0.000000355 22 6 -0.000000170 -0.000001082 -0.000000516 23 6 -0.000000398 -0.000001282 -0.000000733 24 6 -0.000000482 -0.000001122 -0.000000761 25 6 -0.000000419 -0.000000755 -0.000000556 26 6 0.000000016 0.000000523 0.000000215 27 6 -0.000000153 0.000000399 0.000000055 28 6 -0.000000104 0.000000570 0.000000130 29 6 -0.000000003 0.000000956 0.000000341 30 6 0.000000162 0.000001106 0.000000515 31 6 0.000000201 0.000000891 0.000000494 32 1 0.000000920 -0.000001044 0.000000229 33 1 0.000000851 0.000000227 0.000000614 34 1 -0.000000162 -0.000000125 -0.000000155 35 1 -0.000000024 0.000000887 0.000000301 36 1 -0.000000059 0.000000178 0.000000030 37 1 0.000000022 -0.000000516 -0.000000177 38 1 -0.000000085 -0.000001216 -0.000000504 39 1 -0.000000617 -0.000001299 -0.000000886 40 1 -0.000000514 -0.000000588 -0.000000560 41 1 -0.000000253 0.000000126 -0.000000129 42 1 -0.000000010 0.000001099 0.000000394 43 1 0.000000286 0.000001383 0.000000698 44 1 0.000000594 0.000000439 0.000000569 45 1 0.000000493 0.000000012 0.000000309 46 1 -0.000000708 0.000000534 -0.000000281 47 1 -0.000000700 0.000000985 -0.000000104 48 1 -0.000000571 0.000000978 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000593 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 0.000000030 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 3.64D-12 DEPred=-4.93D-11 R=-7.38D-02 Trust test=-7.38D-02 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.66538113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78381 0.21619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 -0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61189 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.328133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926427 6.673211 2 9 0 -1.990506 10.818684 2.821761 3 9 0 2.366493 9.377841 -0.055839 4 8 0 1.084618 8.418786 4.468691 5 7 0 1.126021 11.196771 5.089684 6 7 0 2.141851 10.917912 5.937925 7 7 0 2.704279 12.620389 4.567924 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768873 4.254772 11.990746 10 6 0 3.060107 11.794848 5.586300 11 6 0 1.482617 12.211058 4.283784 12 6 0 -0.101950 10.427921 5.115417 13 6 0 -0.055168 9.191390 4.179111 14 6 0 -1.350968 8.338841 4.373505 15 6 0 -1.368162 7.117337 3.443820 16 6 0 -1.477976 7.879389 5.803048 17 6 0 -2.193715 7.228978 8.033984 18 6 0 -0.874371 7.013042 7.765466 19 6 0 2.985227 4.722737 11.279110 20 6 0 0.121156 6.430270 8.682391 21 6 0 -0.114475 6.371687 10.060248 22 6 0 0.818122 5.810353 10.914304 23 6 0 2.013884 5.302235 10.397594 24 6 0 2.264548 5.362485 9.024182 25 6 0 1.322723 5.922993 8.178263 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178333 9.295791 1.965427 28 6 0 1.282408 9.735489 0.657634 29 6 0 0.319157 10.525748 0.057531 30 6 0 -0.792651 10.886030 0.808268 31 6 0 -0.894024 10.445756 2.114495 32 1 0 4.017907 11.846055 6.084950 33 1 0 0.829200 12.615830 3.524561 34 1 0 0.914571 7.975120 5.322579 35 1 0 -2.207735 8.974002 4.140207 36 1 0 -2.743968 7.003264 8.934612 37 1 0 -1.027627 6.782452 10.475259 38 1 0 0.628734 5.771023 11.980545 39 1 0 3.191958 4.968448 8.625192 40 1 0 1.511652 5.964414 7.112854 41 1 0 1.953733 8.678753 2.398039 42 1 0 0.439323 10.848507 -0.969361 43 1 0 -1.581459 11.502772 0.394737 44 1 0 -0.929548 11.081280 4.840446 45 1 0 -0.240731 10.104600 6.146318 46 1 0 -0.485606 6.499241 3.616778 47 1 0 -2.258763 6.512949 3.627396 48 1 0 -1.376614 7.427128 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481313 3.872876 5.596756 2.846849 0.000000 6 N 5.975061 5.176553 6.192535 3.085777 1.352474 7 N 7.665021 5.323179 5.657508 4.504067 2.188566 8 N 2.551392 5.245409 7.416440 2.765358 4.374320 9 N 9.342164 12.661977 13.165588 9.006971 10.139067 10 C 7.252824 5.839886 6.177115 4.068096 2.084469 11 C 6.630500 4.017313 5.257441 3.817581 1.343656 12 C 4.117671 2.996698 5.825613 2.421327 1.449036 13 C 4.045116 2.869846 4.882008 1.407085 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697947 3.804503 5.595099 2.959773 5.056837 16 C 1.734686 4.217845 7.166021 2.939106 4.277232 17 C 1.718449 6.332026 9.531964 4.987426 5.952557 18 C 2.540095 6.337893 8.790238 4.084419 5.353968 19 C 8.187594 11.551850 12.269225 7.978401 9.147609 20 C 3.984893 7.619992 9.491384 4.757911 6.052837 21 C 4.699827 8.700056 10.841005 6.074039 7.037527 22 C 6.072424 9.922753 11.639091 6.958510 7.939427 23 C 6.758344 10.191153 11.225380 6.762271 7.981715 24 C 6.291582 9.292234 9.928759 5.611212 7.128493 25 C 4.977369 7.977305 8.990320 4.477342 6.114797 26 C 5.273270 2.370106 3.620679 2.360342 3.013544 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140415 30 C 6.923299 2.343832 3.605760 4.796888 4.701956 31 C 5.609938 1.357046 4.059773 3.683188 3.673739 32 H 8.040565 6.914110 6.821183 4.791936 3.126520 33 H 6.811639 3.416783 5.066271 4.309501 2.133411 34 H 4.120415 4.772779 5.744831 0.977179 3.236972 35 H 2.847219 2.277793 6.220406 3.354960 4.117784 36 H 2.453749 7.245142 10.610544 6.050308 6.880828 37 H 4.423548 8.705995 11.364863 6.574042 7.288953 38 H 6.769142 10.780659 12.684773 7.977870 8.784645 39 H 7.115257 9.734630 9.771614 5.798466 7.453853 40 H 4.919224 7.364953 7.985762 3.632891 5.623121 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991024 6.107771 43 H 7.359314 2.554553 4.506071 5.763337 5.428316 44 H 4.184236 2.295578 6.143223 3.359158 2.073842 45 H 3.537526 3.824174 6.767019 2.722674 2.043850 46 H 4.194057 4.642668 5.468905 2.622216 5.180115 47 H 3.433955 4.388663 6.570146 3.939314 5.960977 48 H 4.592917 3.472679 4.882122 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430867 0.000000 9 N 9.147746 11.234554 7.628361 0.000000 10 C 1.317518 1.358390 5.736868 9.918267 0.000000 11 C 2.200682 1.319373 5.664841 11.310469 2.087643 12 C 2.439519 3.602997 3.364770 10.018043 3.476899 13 C 3.301696 4.418570 2.967519 10.000756 4.296873 14 C 4.615062 5.900380 2.476534 10.045633 5.733449 15 C 5.743267 6.937720 3.180571 10.374648 6.788144 16 C 4.727997 6.441574 1.300600 8.885655 5.997666 17 C 6.066203 8.066674 2.302805 7.749472 7.378413 18 C 5.261702 7.380607 1.381654 6.857168 6.564644 19 C 8.223121 10.367828 6.488265 1.157375 9.079011 20 C 5.635089 7.868859 2.467387 5.383664 6.855795 21 C 6.538556 8.783922 3.729574 4.825820 7.713940 22 C 7.252844 9.497932 4.874485 3.505066 8.320355 23 C 7.172227 9.381742 5.086604 2.591389 8.148445 24 C 6.356319 8.528117 4.254213 3.505784 7.336705 25 C 5.535277 7.732940 2.876031 4.827176 6.649470 26 C 4.024811 4.375999 4.427237 11.338632 4.659346 27 C 4.397770 4.489371 5.188988 11.516500 4.785090 28 C 5.478891 5.063076 6.534933 12.831999 5.629647 29 C 6.168877 5.515430 7.205523 13.915002 6.300056 30 C 5.909797 5.419552 6.682267 13.777841 6.204780 31 C 4.904905 4.867867 5.356779 12.554331 5.432185 32 H 2.098250 2.150949 6.358908 9.621227 1.081043 33 H 3.229598 2.145821 6.159268 12.256641 3.146701 34 H 3.247289 5.034986 1.921901 8.151839 4.388986 35 H 5.092099 6.132452 3.316680 10.937181 6.148050 36 H 6.940881 8.961220 3.345228 7.701380 8.237583 37 H 6.909053 9.105232 4.065547 5.629589 8.107750 38 H 8.080422 10.303817 5.830704 3.487061 9.115065 39 H 6.612129 8.674760 4.894371 3.488426 7.473419 40 H 5.129790 7.225029 2.532079 5.640190 6.222704 41 H 4.192853 4.561602 4.940471 10.718505 4.593378 42 H 7.114353 6.239480 8.278166 14.917359 7.123255 43 H 6.703136 6.085401 7.437890 14.684243 6.970063 44 H 3.265676 3.955733 4.074300 10.945463 4.121023 45 H 2.526183 4.182536 2.756102 9.189927 3.750479 46 H 5.640559 6.967676 3.005580 9.657203 6.670424 47 H 6.641358 7.925731 3.474142 10.553548 7.747654 48 H 6.090945 6.952287 4.187142 11.338862 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897328 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976793 2.526440 1.506924 2.481680 17 C 7.238821 4.809028 4.825400 3.916775 4.665148 18 C 6.685572 4.390990 4.275305 3.672913 4.351015 19 C 10.356996 8.948234 8.923163 8.919987 9.277816 20 C 7.390456 5.362303 5.285301 4.937235 5.489331 21 C 8.367586 6.395666 6.522424 6.143098 6.775311 22 C 9.239825 7.469642 7.586624 7.340317 7.892792 23 C 9.240820 7.658381 7.620763 7.538757 7.942782 24 C 8.365748 6.821832 6.596689 6.599958 6.885965 25 C 7.398127 5.630727 5.345486 5.240337 5.575147 26 C 3.312827 2.515548 1.525465 2.537308 2.998126 27 C 3.737132 3.583752 2.536301 3.621043 3.662778 28 C 4.395167 4.718871 3.806042 4.763717 4.652212 29 C 4.696289 5.076329 4.348339 5.118546 5.092275 30 C 4.360248 4.386168 3.844252 4.417104 4.634695 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596851 4.875087 5.921853 34 H 4.398288 2.663168 1.930602 2.483083 3.078375 35 H 4.910993 2.738475 2.163866 1.091745 2.153379 36 H 8.161822 5.770163 5.884924 4.952566 5.661683 37 H 8.608452 6.547841 6.811031 6.305418 7.047641 38 H 10.071905 8.327699 8.545700 8.269217 8.869939 39 H 8.615397 7.278337 6.938639 7.076339 7.229041 40 H 6.857481 5.149404 4.634129 4.619149 4.804620 41 H 4.031770 3.830087 2.733258 3.865108 3.816630 42 H 5.526350 6.123267 5.431144 6.168451 6.055147 43 H 5.001492 5.062517 4.689727 5.088633 5.345508 44 H 2.721178 1.089682 2.184855 2.813645 4.225611 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078129 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710950 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877449 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530919 7.911049 11.867731 8.756125 29 C 6.576007 8.989272 8.554290 12.911495 9.549888 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861284 6.611913 11.480057 7.764792 32 H 6.783704 7.981251 7.079303 8.876225 7.159755 33 H 5.740073 7.647947 7.230399 11.273083 8.084906 34 H 2.442191 4.191645 3.177044 7.095483 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742074 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784257 4.022107 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291426 9.776884 6.921495 42 H 7.639190 10.054556 9.629839 13.929527 10.619716 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388139 5.161108 5.010923 9.859662 6.123432 45 H 2.569080 3.955582 3.546953 8.106591 4.479212 46 H 2.769365 4.791853 4.198422 8.597324 5.102289 47 H 2.685190 4.464856 4.392067 9.447381 5.587828 48 H 3.436919 5.698825 5.407266 10.257776 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032414 9.071567 9.026778 7.926121 6.719312 27 C 8.703325 9.610433 9.367394 8.153329 7.070781 28 C 10.083433 10.991885 10.726399 9.491411 8.431881 29 C 10.839677 11.847085 11.707864 10.528278 9.388226 30 C 10.316897 11.423180 11.445985 10.361335 9.133640 31 C 8.963299 10.092326 10.174550 9.141116 7.882807 32 H 7.927691 8.366061 8.089288 7.331441 6.835834 33 H 9.088182 10.046041 10.105975 9.215045 8.166674 34 H 5.106412 5.996908 5.840255 4.727596 3.540162 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057819 8.683165 7.416198 6.434545 42 H 11.916413 12.913093 12.745511 11.545509 10.426894 43 H 11.040933 12.199300 12.305702 11.267751 10.007572 44 H 7.077496 8.229749 8.540670 7.772420 6.543827 45 H 5.410123 6.503493 6.798482 6.086557 4.905000 46 H 6.455410 7.445009 7.325281 6.172161 4.940573 47 H 6.782294 7.941025 8.096722 7.135069 5.821124 48 H 7.837366 8.942392 8.944930 7.837947 6.554830 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615826 6.433755 7.194007 7.204617 33 H 3.163581 3.684488 4.089136 4.080304 3.605671 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988916 5.045923 4.093914 36 H 7.308988 8.319235 9.601309 10.029616 9.215258 37 H 8.331966 9.143324 10.509161 11.151464 10.504537 38 H 10.046891 10.631492 12.014682 12.839840 12.369454 39 H 8.150185 8.193476 9.479085 10.608552 10.582967 40 H 5.905601 6.140454 7.479534 8.485599 8.323456 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109182 4.161250 0.000000 34 H 4.434734 5.019565 4.977584 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860474 8.791823 8.575377 5.232227 5.211302 37 H 9.129076 8.388820 9.262198 5.634244 6.806499 38 H 11.023196 9.118691 10.880957 7.019135 8.931714 39 H 9.438503 7.378109 9.491128 5.013365 8.081846 40 H 7.131150 6.475461 7.588341 2.757632 5.632770 41 H 3.363394 5.280713 4.246670 3.182434 4.521078 42 H 3.383813 7.972746 4.844664 6.933305 6.052138 43 H 2.132467 7.990574 4.104385 6.554245 4.562395 44 H 2.799279 5.158583 2.679476 3.644373 2.562171 45 H 4.098631 4.601351 3.784790 2.558897 3.028504 46 H 4.242481 7.413631 6.256987 2.654896 3.060090 47 H 4.429261 8.595241 6.840413 3.883509 2.514430 48 H 3.070035 7.888275 5.749649 3.755766 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816232 10.101234 7.353706 5.458255 42 H 11.090894 12.233727 13.911031 11.584798 9.504023 43 H 9.722473 11.144734 13.113689 11.542240 9.239797 44 H 6.056776 7.088065 9.033719 8.287209 6.107833 45 H 4.864059 5.513221 7.319430 6.656443 4.598498 46 H 5.799448 6.885692 8.469040 6.399376 4.061727 47 H 5.351857 6.962870 8.869226 7.554721 5.163849 48 H 6.691999 8.110932 9.929673 8.105604 5.719787 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490841 6.387823 6.051262 4.763353 4.411026 47 H 4.893583 6.870729 5.983909 4.909985 4.828807 48 H 3.557777 5.132190 4.545766 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597164960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1334 708. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000655 0.000000194 2 9 0.000000323 0.000001075 0.000000613 3 9 -0.000000308 0.000000441 -0.000000050 4 8 -0.000000165 -0.000000010 -0.000000106 5 7 0.000000750 -0.000000345 0.000000496 6 7 0.000000505 -0.000000473 0.000000036 7 7 0.000001196 -0.000000399 0.000000505 8 7 -0.000000244 0.000000018 0.000000017 9 7 -0.000000532 -0.000001999 -0.000001108 10 6 0.000000843 -0.000000775 0.000000302 11 6 0.000000628 -0.000000084 0.000000726 12 6 0.000000567 0.000000230 0.000000385 13 6 0.000000085 0.000000409 0.000000145 14 6 -0.000000149 0.000000601 0.000000096 15 6 -0.000000544 0.000000792 -0.000000089 16 6 -0.000000074 0.000000366 0.000000119 17 6 -0.000000045 0.000000188 0.000000047 18 6 -0.000000082 -0.000000075 -0.000000338 19 6 -0.000000272 -0.000001798 -0.000000785 20 6 -0.000000252 -0.000000507 -0.000000342 21 6 -0.000000121 -0.000000702 -0.000000396 22 6 -0.000000260 -0.000001064 -0.000000485 23 6 -0.000000421 -0.000001264 -0.000000760 24 6 -0.000000469 -0.000001093 -0.000000840 25 6 -0.000000457 -0.000000693 -0.000000541 26 6 0.000000058 0.000000509 0.000000221 27 6 -0.000000174 0.000000399 0.000000065 28 6 -0.000000132 0.000000578 0.000000150 29 6 0.000000012 0.000000957 0.000000341 30 6 0.000000158 0.000001124 0.000000512 31 6 0.000000212 0.000000872 0.000000484 32 1 0.000000930 -0.000001063 0.000000205 33 1 0.000000826 0.000000270 0.000000629 34 1 -0.000000162 -0.000000133 -0.000000152 35 1 -0.000000020 0.000000892 0.000000313 36 1 -0.000000074 0.000000186 0.000000029 37 1 0.000000020 -0.000000543 -0.000000172 38 1 -0.000000088 -0.000001240 -0.000000500 39 1 -0.000000593 -0.000001286 -0.000000879 40 1 -0.000000499 -0.000000581 -0.000000533 41 1 -0.000000254 0.000000115 -0.000000134 42 1 -0.000000009 0.000001102 0.000000394 43 1 0.000000288 0.000001391 0.000000700 44 1 0.000000612 0.000000419 0.000000585 45 1 0.000000482 0.000000034 0.000000306 46 1 -0.000000704 0.000000535 -0.000000277 47 1 -0.000000701 0.000000985 -0.000000104 48 1 -0.000000574 0.000000981 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000596 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 0.000000055 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -9.09D-12 DEPred=-3.33D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.16618741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 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0.01483 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? 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=-2.841281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977896 7.926403 6.673201 2 9 0 -1.990490 10.818701 2.821780 3 9 0 2.366480 9.377832 -0.055850 4 8 0 1.084618 8.418759 4.468679 5 7 0 1.126041 11.196758 5.089675 6 7 0 2.141904 10.917874 5.937867 7 7 0 2.704267 12.620410 4.567910 8 7 0 -0.492101 7.381578 6.489923 9 7 0 3.768869 4.254805 11.990773 10 6 0 3.060141 11.794832 5.586240 11 6 0 1.482597 12.211081 4.283803 12 6 0 -0.101927 10.427904 5.115425 13 6 0 -0.055161 9.191378 4.179111 14 6 0 -1.350969 8.338842 4.373506 15 6 0 -1.368179 7.117343 3.443814 16 6 0 -1.477977 7.879382 5.803047 17 6 0 -2.193724 7.228955 8.033975 18 6 0 -0.874376 7.013032 7.765465 19 6 0 2.985223 4.722763 11.279132 20 6 0 0.121150 6.430268 8.682395 21 6 0 -0.114503 6.371651 10.060247 22 6 0 0.818094 5.810327 10.914308 23 6 0 2.013879 5.302251 10.397609 24 6 0 2.264566 5.362535 9.024203 25 6 0 1.322741 5.923033 8.178279 26 6 0 0.069157 9.649630 2.729423 27 6 0 1.178330 9.295782 1.965421 28 6 0 1.282402 9.735486 0.657629 29 6 0 0.319155 10.525757 0.057536 30 6 0 -0.792645 10.886045 0.808280 31 6 0 -0.894016 10.445765 2.114505 32 1 0 4.017959 11.846026 6.084856 33 1 0 0.829148 12.615878 3.524621 34 1 0 0.914574 7.975100 5.322570 35 1 0 -2.207730 8.974013 4.140215 36 1 0 -2.743981 7.003234 8.934599 37 1 0 -1.027674 6.782382 10.475251 38 1 0 0.628688 5.770970 11.980545 39 1 0 3.191994 4.968531 8.625222 40 1 0 1.511688 5.964479 7.112874 41 1 0 1.953727 8.678734 2.398026 42 1 0 0.439319 10.848521 -0.969355 43 1 0 -1.581450 11.502798 0.394757 44 1 0 -0.929529 11.081264 4.840470 45 1 0 -0.240694 10.104577 6.146326 46 1 0 -0.485629 6.499237 3.616765 47 1 0 -2.258786 6.512963 3.627392 48 1 0 -1.376633 7.427139 2.397519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916686 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648263 4.234180 4.799412 0.000000 5 N 5.481339 3.872859 5.596750 2.846863 0.000000 6 N 5.975113 5.176535 6.192480 3.085765 1.352473 7 N 7.665046 5.323145 5.657524 4.504107 2.188566 8 N 2.551393 5.245404 7.416445 2.765360 4.374321 9 N 9.342164 12.661965 13.165607 9.006976 10.139053 10 C 7.252869 5.839858 6.177074 4.068107 2.084469 11 C 6.630512 4.017283 5.257485 3.817627 1.343657 12 C 4.117690 2.996698 5.825614 2.421328 1.449036 13 C 4.045124 2.869847 4.882008 1.407084 2.499183 14 C 2.847033 2.994418 5.875212 2.438755 3.849176 15 C 3.697932 3.804504 5.595100 2.959771 5.056839 16 C 1.734687 4.217845 7.166022 2.939108 4.277241 17 C 1.718449 6.332027 9.531968 4.987434 5.952580 18 C 2.540095 6.337890 8.790245 4.084425 5.353979 19 C 8.187595 11.551839 12.269243 7.978406 9.147598 20 C 3.984893 7.619986 9.491395 4.757917 6.052840 21 C 4.699825 8.700057 10.841025 6.074058 7.037556 22 C 6.072423 9.922751 11.639114 6.958527 7.939448 23 C 6.758344 10.191143 11.225396 6.762276 7.981707 24 C 6.291585 9.292217 9.928765 5.611202 7.128458 25 C 4.977371 7.977289 8.990323 4.477330 6.114764 26 C 5.273275 2.370106 3.620679 2.360342 3.013535 27 C 6.427488 3.618570 2.346055 2.654101 3.657513 28 C 7.590127 4.070470 1.346178 4.036953 4.669346 29 C 7.835446 3.614045 2.349921 4.948086 5.140401 30 C 6.923301 2.343832 3.605760 4.796888 4.701940 31 C 5.609942 1.357046 4.059773 3.683188 3.673724 32 H 8.040621 6.914081 6.821117 4.791938 3.126520 33 H 6.811631 3.416751 5.066370 4.309561 2.133411 34 H 4.120425 4.772778 5.744832 0.977179 3.236980 35 H 2.847219 2.277793 6.220405 3.354959 4.117779 36 H 2.453748 7.245143 10.610547 6.050316 6.880855 37 H 4.423543 8.706004 11.364890 6.574071 7.289008 38 H 6.769139 10.780661 12.684801 7.977894 8.784681 39 H 7.115261 9.734607 9.771613 5.798445 7.453796 40 H 4.919230 7.364931 7.985753 3.632857 5.623060 41 H 6.569933 4.507313 2.584688 2.260650 3.777629 42 H 8.867062 4.503062 2.590631 5.991024 6.107757 43 H 7.359315 2.554553 4.506072 5.763337 5.428298 44 H 4.184240 2.295580 6.143233 3.359159 2.073840 45 H 3.537558 3.824181 6.767016 2.722670 2.043853 46 H 4.194044 4.642669 5.468906 2.622212 5.180120 47 H 3.433931 4.388665 6.570147 3.939311 5.960978 48 H 4.592904 3.472680 4.882123 3.366121 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443888 6.430884 0.000000 9 N 9.147741 11.234572 7.628363 0.000000 10 C 1.317518 1.358390 5.736887 9.918283 0.000000 11 C 2.200681 1.319373 5.664848 11.310471 2.087643 12 C 2.439520 3.602996 3.364756 10.018014 3.476900 13 C 3.301683 4.418582 2.967516 10.000751 4.296870 14 C 4.615061 5.900386 2.476536 10.045638 5.733452 15 C 5.743259 6.937735 3.180583 10.374675 6.788145 16 C 4.728017 6.441589 1.300600 8.885657 5.997688 17 C 6.066256 8.066704 2.302805 7.749472 7.378464 18 C 5.261735 7.380633 1.381654 6.857169 6.564682 19 C 8.223120 10.367848 6.488267 1.157375 9.079030 20 C 5.635113 7.868885 2.467388 5.383665 6.855829 21 C 6.538619 8.783975 3.729577 4.825820 7.714013 22 C 7.252895 9.497982 4.874487 3.505067 8.320420 23 C 7.172233 9.381764 5.086605 2.591389 8.148469 24 C 6.356282 8.528109 4.254212 3.505785 7.336687 25 C 5.535242 7.732932 2.876030 4.827177 6.649454 26 C 4.024778 4.376000 4.427237 11.338633 4.659322 27 C 4.397725 4.489386 5.188991 11.516510 4.785060 28 C 5.478840 5.063080 6.534936 12.832011 5.629606 29 C 6.168829 5.515415 7.205526 13.915009 6.300010 30 C 5.909759 5.419524 6.682266 13.777840 6.204737 31 C 4.904874 4.867845 5.356777 12.554327 5.432152 32 H 2.098250 2.150949 6.358932 9.621254 1.081043 33 H 3.229598 2.145821 6.159271 12.256641 3.146701 34 H 3.247283 5.035019 1.921904 8.151841 4.389001 35 H 5.092099 6.132443 3.316679 10.937180 6.148047 36 H 6.940943 8.961253 3.345228 7.701381 8.237642 37 H 6.909151 9.105308 4.065552 5.629589 8.107854 38 H 8.080495 10.303883 5.830708 3.487061 9.115152 39 H 6.612054 8.674728 4.894369 3.488427 7.473365 40 H 5.129712 7.224992 2.532076 5.640190 6.222647 41 H 4.192808 4.561636 4.940476 10.718520 4.593357 42 H 7.114304 6.239462 8.278168 14.917369 7.123204 43 H 6.703101 6.085362 7.437888 14.684239 6.970017 44 H 3.265682 3.955722 4.074276 10.945425 4.121022 45 H 2.526199 4.182536 2.756083 9.189885 3.750489 46 H 5.640549 6.967702 3.005596 9.657237 6.670430 47 H 6.641356 7.925742 3.474155 10.553579 7.747658 48 H 6.090928 6.952295 4.187152 11.338890 6.994973 11 12 13 14 15 11 C 0.000000 12 C 2.526268 0.000000 13 C 3.390320 1.551731 0.000000 14 C 4.799101 2.544549 1.563241 0.000000 15 C 5.897345 3.918864 2.562479 1.535149 0.000000 16 C 5.462299 2.976793 2.526441 1.506925 2.481680 17 C 7.238833 4.809036 4.825405 3.916774 4.665143 18 C 6.685582 4.390984 4.275306 3.672914 4.351021 19 C 10.356999 8.948207 8.923159 8.919992 9.277841 20 C 7.390464 5.362288 5.285299 4.937238 5.489344 21 C 8.367615 6.395671 6.522434 6.143103 6.775318 22 C 9.239850 7.469639 7.586632 7.340322 7.892804 23 C 9.240824 7.658357 7.620759 7.538761 7.942805 24 C 8.365731 6.821788 6.596673 6.599961 6.885995 25 C 7.398111 5.630685 5.345469 5.240339 5.575175 26 C 3.312845 2.515549 1.525465 2.537307 2.998128 27 C 3.737171 3.583753 2.536301 3.621043 3.662779 28 C 4.395200 4.718872 3.806043 4.763717 4.652213 29 C 4.696301 5.076330 4.348339 5.118545 5.092275 30 C 4.360241 4.386169 3.844252 4.417103 4.634695 31 C 3.670215 3.103747 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222004 6.637352 7.638457 33 H 1.080377 2.860907 3.596882 4.875095 5.921881 34 H 4.398320 2.663161 1.930601 2.483086 3.078381 35 H 4.910982 2.738475 2.163866 1.091745 2.153379 36 H 8.161834 5.770174 5.884930 4.952566 5.661676 37 H 8.608499 6.547867 6.811052 6.305425 7.047641 38 H 10.071943 8.327707 8.545713 8.269223 8.869947 39 H 8.615364 7.278279 6.938614 7.076341 7.229077 40 H 6.857444 5.149342 4.634098 4.619150 4.804657 41 H 4.031823 3.830087 2.733258 3.865108 3.816631 42 H 5.526361 6.123268 5.431144 6.168450 6.055147 43 H 5.001472 5.062518 4.689728 5.088632 5.345508 44 H 2.721161 1.089682 2.184853 2.813636 4.225605 45 H 3.297890 1.089290 2.176761 2.737411 4.183104 46 H 6.078159 4.222278 2.783731 2.169243 1.091266 47 H 6.848166 4.710950 3.512017 2.171325 1.091859 48 H 5.883822 4.244583 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737694 6.605568 5.699798 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027194 2.500960 3.716560 1.399087 22 C 5.973100 4.402258 3.771760 2.452007 2.418986 23 C 6.320180 5.196429 4.265792 1.434014 2.792276 24 C 5.542291 4.933601 3.763179 2.452215 2.418908 25 C 4.160895 3.753901 2.487134 3.717498 1.398299 26 C 3.869698 6.254484 5.762258 10.289557 6.767930 27 C 4.877450 7.243609 6.562397 10.531979 7.378790 28 C 6.127001 8.530922 7.911054 11.867742 8.756131 29 C 6.576008 8.989274 8.554293 12.911501 9.549891 30 C 5.870042 8.218759 7.962998 12.723878 9.093440 31 C 4.531299 6.861285 6.611913 11.480054 7.764790 32 H 6.783729 7.981316 7.079352 8.876256 7.159802 33 H 5.740074 7.647939 7.230397 11.273082 8.084904 34 H 2.442195 4.191654 3.177051 7.095486 3.782123 35 H 2.120322 4.266942 4.331941 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742066 2.723901 4.581659 2.158266 38 H 6.858930 5.066274 4.644224 2.672822 3.401479 39 H 6.184364 5.870694 4.631904 2.673274 3.401474 40 H 3.784257 4.022114 2.686753 4.590302 2.148011 41 H 4.899971 7.146127 6.291433 9.776898 6.921505 42 H 7.639191 10.054558 9.629842 13.929536 10.619721 43 H 6.510718 8.774866 8.659404 13.612237 9.864804 44 H 3.388126 5.161100 5.010904 9.859625 6.123405 45 H 2.569086 3.955597 3.546945 8.106551 4.479189 46 H 2.769365 4.791850 4.198431 8.597357 5.102308 47 H 2.685189 4.464846 4.392073 9.447411 5.587843 48 H 3.436920 5.698820 5.407272 10.257802 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397399 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032425 9.071577 9.026779 7.926112 6.719302 27 C 8.703342 9.610450 9.367403 8.153327 7.070777 28 C 10.083449 10.991903 10.726409 9.491412 8.431879 29 C 10.839690 11.847098 11.707870 10.528276 9.388222 30 C 10.316904 11.423187 11.445985 10.361327 9.133631 31 C 8.963306 10.092331 10.174547 9.141105 7.882795 32 H 7.927784 8.366147 8.089324 7.331426 6.835821 33 H 9.088194 10.046051 10.105974 9.215033 8.166660 34 H 5.106430 5.996923 5.840259 4.727585 3.540148 35 H 6.797107 8.065536 8.393975 7.543046 6.170791 36 H 2.929186 4.246252 5.260321 5.271192 4.275170 37 H 1.083886 2.131788 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264976 9.057841 8.683179 7.416200 6.434543 42 H 11.916426 12.913107 12.745518 11.545509 10.426891 43 H 11.040937 12.199303 12.305699 11.267742 10.007562 44 H 7.077486 8.229732 8.540636 7.772370 6.543778 45 H 5.410124 6.503482 6.798445 6.086499 4.904943 46 H 6.455422 7.445028 7.325311 6.172200 4.940609 47 H 6.782296 7.941035 8.096748 7.135108 5.821161 48 H 7.837374 8.942406 8.944953 7.837976 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713628 2.389415 1.382153 32 H 5.628154 5.615780 6.433695 7.193945 7.204563 33 H 3.163630 3.684572 4.089222 4.080364 3.605696 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762428 4.037161 4.988915 5.045922 4.093913 36 H 7.308992 8.319239 9.601312 10.029617 9.215259 37 H 8.331986 9.143349 10.509185 11.151483 10.504552 38 H 10.046906 10.631515 12.014705 12.839857 12.369465 39 H 8.150168 8.193466 9.479079 10.608544 10.582953 40 H 5.905580 6.140438 7.479522 8.485587 8.323441 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987094 4.919341 4.974360 4.039232 45 H 3.460955 4.488623 5.708050 6.128962 5.423105 46 H 3.319659 3.649158 4.728184 5.434026 5.217847 47 H 4.008035 4.724404 5.634196 5.957530 5.405627 48 H 2.672066 3.194741 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469305 0.000000 33 H 3.109197 4.161250 0.000000 34 H 4.434734 5.019576 4.977624 0.000000 35 H 2.827614 7.126661 4.781712 3.484906 0.000000 36 H 7.860476 8.791900 8.575366 5.232237 5.211301 37 H 9.129091 8.388949 9.262220 5.634272 6.806501 38 H 11.023206 9.118805 10.880975 7.019156 8.931714 39 H 9.438485 7.378049 9.491106 5.013343 8.081843 40 H 7.131131 6.475400 7.588316 2.757596 5.632767 41 H 3.363394 5.280673 4.246764 3.182436 4.521077 42 H 3.383813 7.972676 4.844722 6.933306 6.052137 43 H 2.132467 7.990520 4.104385 6.554245 4.562394 44 H 2.799286 5.158585 2.679448 3.644365 2.562160 45 H 4.098636 4.601364 3.784776 2.558884 3.028513 46 H 4.242481 7.413631 6.257030 2.654903 3.060089 47 H 4.429262 8.595244 6.840429 3.883515 2.514430 48 H 3.070036 7.888260 5.749682 3.755771 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316915 0.000000 38 H 4.708625 2.456094 0.000000 39 H 6.282637 4.951591 4.297981 0.000000 40 H 4.744303 4.292191 4.950894 2.470331 0.000000 41 H 8.222077 8.816261 10.101261 7.353698 5.458239 42 H 11.090895 12.233746 13.911049 11.584792 9.504013 43 H 9.722472 11.144745 13.113696 11.542225 9.239782 44 H 6.056770 7.088073 9.033711 8.287148 6.107771 45 H 4.864077 5.513249 7.319432 6.656369 4.598421 46 H 5.799443 6.885696 8.469055 6.399423 4.061776 47 H 5.351844 6.962858 8.869229 7.554771 5.163903 48 H 6.691992 8.110933 9.929683 8.105640 5.719821 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973439 4.512987 0.000000 45 H 4.571462 7.186709 6.069035 1.770218 0.000000 46 H 3.490843 6.387823 6.051262 4.763347 4.411026 47 H 4.893584 6.870729 5.983909 4.909976 4.828811 48 H 3.557778 5.132190 4.545767 4.418206 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724508 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4591788096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000005 -0.000014 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2389 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000244 0.000000625 0.000000142 2 9 0.000000391 0.000001034 0.000000582 3 9 -0.000000369 0.000000462 -0.000000011 4 8 -0.000000099 -0.000000014 0.000000028 5 7 0.000000574 0.000000515 0.000000152 6 7 0.000000874 -0.000000589 0.000000598 7 7 0.000000513 -0.000000495 0.000000453 8 7 -0.000000036 -0.000000064 -0.000000184 9 7 -0.000000521 -0.000002022 -0.000001109 10 6 0.000000940 -0.000000913 0.000000445 11 6 0.000001225 -0.000000135 0.000000170 12 6 0.000000177 -0.000000184 0.000000367 13 6 0.000000086 0.000000535 0.000000019 14 6 -0.000000267 0.000000327 0.000000281 15 6 -0.000000394 0.000000897 -0.000000038 16 6 -0.000000533 0.000000736 -0.000000078 17 6 -0.000000318 0.000000237 0.000000018 18 6 -0.000000163 -0.000000050 -0.000000183 19 6 -0.000000458 -0.000001656 -0.000000972 20 6 -0.000000177 -0.000000579 -0.000000139 21 6 -0.000000100 -0.000000637 -0.000000351 22 6 0.000000074 -0.000001185 -0.000000631 23 6 -0.000000491 -0.000001244 -0.000000713 24 6 -0.000000500 -0.000001137 -0.000000577 25 6 -0.000000346 -0.000000858 -0.000000532 26 6 -0.000000062 0.000000508 0.000000298 27 6 -0.000000077 0.000000392 0.000000006 28 6 -0.000000066 0.000000552 0.000000151 29 6 -0.000000040 0.000000976 0.000000349 30 6 0.000000223 0.000001087 0.000000480 31 6 0.000000087 0.000000949 0.000000578 32 1 0.000000919 -0.000001017 0.000000238 33 1 0.000000956 0.000000123 0.000000771 34 1 -0.000000104 -0.000000123 -0.000000164 35 1 -0.000000046 0.000000852 0.000000310 36 1 -0.000000002 0.000000143 0.000000023 37 1 -0.000000000 -0.000000480 -0.000000193 38 1 -0.000000084 -0.000001203 -0.000000525 39 1 -0.000000650 -0.000001305 -0.000000888 40 1 -0.000000538 -0.000000566 -0.000000637 41 1 -0.000000232 0.000000117 -0.000000130 42 1 -0.000000024 0.000001096 0.000000411 43 1 0.000000292 0.000001373 0.000000686 44 1 0.000000587 0.000000497 0.000000573 45 1 0.000000585 -0.000000033 0.000000378 46 1 -0.000000758 0.000000521 -0.000000318 47 1 -0.000000729 0.000000962 -0.000000109 48 1 -0.000000566 0.000000976 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000087 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.82D-11 DEPred=-2.84D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.40820386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37897 0.62103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 -0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 0.00000 2.14180 A41 2.15774 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24528 -0.00000 -0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 0.00000 2.11248 A49 2.09401 -0.00000 -0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 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 0.000021 0.000004 NO Predicted change in Energy=-4.488057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977892 7.926417 6.673206 2 9 0 -1.990499 10.818692 2.821770 3 9 0 2.366487 9.377838 -0.055844 4 8 0 1.084618 8.418775 4.468686 5 7 0 1.126029 11.196767 5.089680 6 7 0 2.141873 10.917898 5.937901 7 7 0 2.704274 12.620397 4.567915 8 7 0 -0.492100 7.381578 6.489921 9 7 0 3.768870 4.254786 11.990758 10 6 0 3.060121 11.794842 5.586273 11 6 0 1.482608 12.211067 4.283790 12 6 0 -0.101940 10.427914 5.115421 13 6 0 -0.055165 9.191385 4.179111 14 6 0 -1.350968 8.338841 4.373505 15 6 0 -1.368167 7.117339 3.443818 16 6 0 -1.477976 7.879386 5.803048 17 6 0 -2.193719 7.228967 8.033980 18 6 0 -0.874373 7.013037 7.765466 19 6 0 2.985225 4.722748 11.279120 20 6 0 0.121153 6.430268 8.682393 21 6 0 -0.114487 6.371672 10.060248 22 6 0 0.818110 5.810343 10.914306 23 6 0 2.013881 5.302241 10.397601 24 6 0 2.264554 5.362505 9.024191 25 6 0 1.322730 5.923009 8.178270 26 6 0 0.069155 9.649632 2.729423 27 6 0 1.178331 9.295788 1.965425 28 6 0 1.282405 9.735489 0.657632 29 6 0 0.319156 10.525753 0.057534 30 6 0 -0.792649 10.886037 0.808274 31 6 0 -0.894021 10.445761 2.114500 32 1 0 4.017929 11.846044 6.084908 33 1 0 0.829178 12.615849 3.524583 34 1 0 0.914573 7.975112 5.322575 35 1 0 -2.207733 8.974005 4.140210 36 1 0 -2.743974 7.003250 8.934606 37 1 0 -1.027646 6.782424 10.475256 38 1 0 0.628715 5.771003 11.980545 39 1 0 3.191972 4.968480 8.625205 40 1 0 1.511666 5.964439 7.112862 41 1 0 1.953730 8.678745 2.398033 42 1 0 0.439321 10.848515 -0.969358 43 1 0 -1.581456 11.502785 0.394746 44 1 0 -0.929541 11.081273 4.840458 45 1 0 -0.240714 10.104590 6.146322 46 1 0 -0.485614 6.499239 3.616773 47 1 0 -2.258771 6.512954 3.627394 48 1 0 -1.376620 7.427132 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916682 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648259 4.234180 4.799412 0.000000 5 N 5.481324 3.872868 5.596753 2.846855 0.000000 6 N 5.975084 5.176544 6.192512 3.085772 1.352474 7 N 7.665032 5.323163 5.657511 4.504082 2.188566 8 N 2.551392 5.245407 7.416442 2.765359 4.374321 9 N 9.342164 12.661972 13.165597 9.006974 10.139062 10 C 7.252844 5.839873 6.177096 4.068100 2.084469 11 C 6.630505 4.017298 5.257457 3.817599 1.343656 12 C 4.117679 2.996698 5.825614 2.421327 1.449036 13 C 4.045119 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875212 2.438756 3.849176 15 C 3.697941 3.804505 5.595099 2.959772 5.056838 16 C 1.734686 4.217845 7.166021 2.939107 4.277236 17 C 1.718449 6.332026 9.531965 4.987430 5.952567 18 C 2.540095 6.337892 8.790241 4.084422 5.353973 19 C 8.187594 11.551846 12.269234 7.978404 9.147606 20 C 3.984893 7.619990 9.491389 4.757914 6.052840 21 C 4.699826 8.700056 10.841013 6.074047 7.037539 22 C 6.072424 9.922751 11.639101 6.958517 7.939436 23 C 6.758344 10.191149 11.225387 6.762273 7.981713 24 C 6.291583 9.292228 9.928762 5.611209 7.128480 25 C 4.977370 7.977299 8.990322 4.477338 6.114786 26 C 5.273272 2.370106 3.620679 2.360342 3.013540 27 C 6.427486 3.618570 2.346055 2.654101 3.657516 28 C 7.590126 4.070470 1.346178 4.036953 4.669350 29 C 7.835445 3.614045 2.349921 4.948086 5.140408 30 C 6.923299 2.343832 3.605760 4.796888 4.701948 31 C 5.609939 1.357046 4.059773 3.683188 3.673732 32 H 8.040590 6.914097 6.821153 4.791936 3.126520 33 H 6.811636 3.416767 5.066310 4.309525 2.133411 34 H 4.120420 4.772779 5.744831 0.977179 3.236976 35 H 2.847219 2.277794 6.220405 3.354960 4.117782 36 H 2.453749 7.245143 10.610545 6.050312 6.880840 37 H 4.423546 8.705997 11.364874 6.574054 7.288976 38 H 6.769141 10.780659 12.684785 7.977880 8.784660 39 H 7.115259 9.734621 9.771615 5.798459 7.453832 40 H 4.919226 7.364945 7.985760 3.632878 5.623099 41 H 6.569931 4.507313 2.584688 2.260651 3.777629 42 H 8.867062 4.503062 2.590631 5.991024 6.107764 43 H 7.359314 2.554553 4.506071 5.763337 5.428307 44 H 4.184236 2.295579 6.143229 3.359159 2.073841 45 H 3.537540 3.824178 6.767017 2.722671 2.043851 46 H 4.194051 4.642670 5.468905 2.622214 5.180117 47 H 3.433946 4.388665 6.570145 3.939312 5.960977 48 H 4.592912 3.472681 4.882120 3.366121 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430875 0.000000 9 N 9.147746 11.234564 7.628361 0.000000 10 C 1.317518 1.358390 5.736877 9.918276 0.000000 11 C 2.200682 1.319373 5.664844 11.310471 2.087643 12 C 2.439519 3.602997 3.364764 10.018030 3.476899 13 C 3.301691 4.418574 2.967517 10.000754 4.296871 14 C 4.615062 5.900382 2.476535 10.045635 5.733451 15 C 5.743264 6.937725 3.180576 10.374659 6.788143 16 C 4.728006 6.441580 1.300600 8.885656 5.997676 17 C 6.066227 8.066688 2.302805 7.749472 7.378436 18 C 5.261717 7.380619 1.381654 6.857168 6.564662 19 C 8.223123 10.367838 6.488265 1.157375 9.079021 20 C 5.635101 7.868872 2.467387 5.383664 6.855811 21 C 6.538583 8.783946 3.729575 4.825820 7.713972 22 C 7.252867 9.497955 4.874486 3.505066 8.320384 23 C 7.172232 9.381753 5.086604 2.591389 8.148457 24 C 6.356307 8.528116 4.254213 3.505785 7.336700 25 C 5.535266 7.732939 2.876031 4.827177 6.649466 26 C 4.024797 4.375997 4.427237 11.338633 4.659335 27 C 4.397751 4.489375 5.188989 11.516505 4.785076 28 C 5.478870 5.063074 6.534934 12.832005 5.629628 29 C 6.168856 5.515420 7.205524 13.915006 6.300035 30 C 5.909780 5.419537 6.682266 13.777841 6.204760 31 C 4.904891 4.867855 5.356778 12.554330 5.432170 32 H 2.098250 2.150949 6.358919 9.621241 1.081043 33 H 3.229598 2.145821 6.159269 12.256642 3.146701 34 H 3.247288 5.034999 1.921902 8.151840 4.388992 35 H 5.092100 6.132448 3.316680 10.937181 6.148049 36 H 6.940908 8.961236 3.345228 7.701380 8.237609 37 H 6.909094 9.105264 4.065548 5.629589 8.107794 38 H 8.080453 10.303846 5.830705 3.487061 9.115102 39 H 6.612101 8.674750 4.894371 3.488426 7.473400 40 H 5.129761 7.225016 2.532078 5.640190 6.222684 41 H 4.192835 4.561614 4.940473 10.718513 4.593368 42 H 7.114332 6.239469 8.278167 14.917364 7.123231 43 H 6.703120 6.085382 7.437889 14.684242 6.970042 44 H 3.265678 3.955729 4.074289 10.945446 4.121022 45 H 2.526188 4.182536 2.756093 9.189908 3.750483 46 H 5.640555 6.967685 3.005586 9.657216 6.670426 47 H 6.641358 7.925734 3.474147 10.553561 7.747655 48 H 6.090937 6.952288 4.187146 11.338873 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390307 1.551730 0.000000 14 C 4.799097 2.544550 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462295 2.976793 2.526441 1.506924 2.481680 17 C 7.238827 4.809031 4.825402 3.916774 4.665145 18 C 6.685577 4.390987 4.275306 3.672913 4.351017 19 C 10.356999 8.948222 8.923162 8.919989 9.277826 20 C 7.390460 5.362297 5.285301 4.937236 5.489336 21 C 8.367599 6.395667 6.522428 6.143100 6.775314 22 C 9.239836 7.469640 7.586627 7.340319 7.892797 23 C 9.240823 7.658371 7.620762 7.538758 7.942791 24 C 8.365743 6.821814 6.596683 6.599959 6.885977 25 C 7.398122 5.630710 5.345480 5.240338 5.575158 26 C 3.312832 2.515549 1.525465 2.537307 2.998127 27 C 3.737146 3.583753 2.536301 3.621043 3.662778 28 C 4.395178 4.718872 3.806042 4.763716 4.652212 29 C 4.696291 5.076329 4.348339 5.118545 5.092275 30 C 4.360242 4.386169 3.844252 4.417103 4.634695 31 C 3.670217 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222008 6.637351 7.638458 33 H 1.080377 2.860910 3.596862 4.875089 5.921863 34 H 4.398301 2.663165 1.930602 2.483084 3.078377 35 H 4.910988 2.738476 2.163866 1.091745 2.153379 36 H 8.161829 5.770168 5.884927 4.952566 5.661679 37 H 8.608472 6.547851 6.811039 6.305420 7.047641 38 H 10.071921 8.327701 8.545705 8.269219 8.869942 39 H 8.615386 7.278314 6.938630 7.076340 7.229055 40 H 6.857468 5.149379 4.634117 4.619149 4.804634 41 H 4.031791 3.830087 2.733258 3.865107 3.816629 42 H 5.526351 6.123268 5.431144 6.168450 6.055147 43 H 5.001481 5.062518 4.689727 5.088633 5.345509 44 H 2.721172 1.089682 2.184854 2.813641 4.225609 45 H 3.297895 1.089290 2.176761 2.737410 4.183103 46 H 6.078141 4.222279 2.783732 2.169244 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883811 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027197 2.500960 3.716560 1.399087 22 C 5.973099 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254482 5.762257 10.289557 6.767929 27 C 4.877449 7.243606 6.562394 10.531974 7.378786 28 C 6.126999 8.530920 7.911051 11.867736 8.756128 29 C 6.576007 8.989272 8.554291 12.911498 9.549889 30 C 5.870042 8.218758 7.962997 12.723879 9.093441 31 C 4.531299 6.861284 6.611913 11.480056 7.764791 32 H 6.783715 7.981281 7.079325 8.876241 7.159777 33 H 5.740073 7.647944 7.230399 11.273084 8.084906 34 H 2.442193 4.191649 3.177047 7.095484 3.782120 35 H 2.120322 4.266942 4.331942 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742071 2.723901 4.581659 2.158266 38 H 6.858928 5.066277 4.644224 2.672822 3.401479 39 H 6.184364 5.870691 4.631903 2.673274 3.401474 40 H 3.784257 4.022110 2.686752 4.590302 2.148011 41 H 4.899970 7.146123 6.291429 9.776891 6.921500 42 H 7.639190 10.054556 9.629840 13.929532 10.619718 43 H 6.510718 8.774866 8.659405 13.612239 9.864805 44 H 3.388132 5.161103 5.010914 9.859645 6.123419 45 H 2.569083 3.955589 3.546949 8.106573 4.479201 46 H 2.769365 4.791851 4.198425 8.597337 5.102296 47 H 2.685190 4.464852 4.392070 9.447394 5.587834 48 H 3.436919 5.698823 5.407268 10.257786 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397399 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071571 9.026778 7.926118 6.719309 27 C 8.703332 9.610440 9.367398 8.153329 7.070780 28 C 10.083439 10.991893 10.726403 9.491413 8.431881 29 C 10.839682 11.847090 11.707867 10.528279 9.388225 30 C 10.316899 11.423183 11.445985 10.361332 9.133637 31 C 8.963302 10.092328 10.174549 9.141112 7.882803 32 H 7.927732 8.366099 8.089306 7.331438 6.835833 33 H 9.088187 10.046046 10.105976 9.215042 8.166670 34 H 5.106420 5.996915 5.840257 4.727592 3.540157 35 H 6.797107 8.065536 8.393975 7.543047 6.170792 36 H 2.929191 4.246255 5.260320 5.271188 4.275166 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264964 9.057829 8.683172 7.416200 6.434545 42 H 11.916418 12.913099 12.745514 11.545510 10.426894 43 H 11.040934 12.199301 12.305701 11.267748 10.007569 44 H 7.077489 8.229740 8.540655 7.772399 6.543807 45 H 5.410122 6.503487 6.798465 6.086532 4.904976 46 H 6.455414 7.445016 7.325292 6.172176 4.940587 47 H 6.782295 7.941030 8.096733 7.135084 5.821139 48 H 7.837369 8.942397 8.944939 7.837958 6.554840 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628173 5.615805 6.433728 7.193979 7.204592 33 H 3.163599 3.684520 4.089169 4.080325 3.605677 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762428 4.037161 4.988915 5.045922 4.093914 36 H 7.308990 8.319236 9.601310 10.029616 9.215258 37 H 8.331973 9.143334 10.509170 11.151471 10.504542 38 H 10.046897 10.631501 12.014692 12.839847 12.369458 39 H 8.150179 8.193474 9.479084 10.608550 10.582963 40 H 5.905594 6.140449 7.479531 8.485595 8.323451 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987092 4.919337 4.974355 4.039229 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319659 3.649158 4.728184 5.434027 5.217848 47 H 4.008035 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194738 3.927612 4.237056 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469327 0.000000 33 H 3.109185 4.161250 0.000000 34 H 4.434734 5.019570 4.977600 0.000000 35 H 2.827615 7.126663 4.781720 3.484906 0.000000 36 H 7.860474 8.791858 8.575373 5.232232 5.211302 37 H 9.129081 8.388875 9.262207 5.634256 6.806499 38 H 11.023200 9.118741 10.880964 7.019144 8.931714 39 H 9.438497 7.378088 9.491121 5.013357 8.081845 40 H 7.131143 6.475440 7.588333 2.757618 5.632769 41 H 3.363394 5.280695 4.246707 3.182435 4.521077 42 H 3.383813 7.972714 4.844684 6.933306 6.052137 43 H 2.132467 7.990549 4.104381 6.554245 4.562395 44 H 2.799283 5.158584 2.679466 3.644369 2.562167 45 H 4.098634 4.601355 3.784786 2.558891 3.028510 46 H 4.242482 7.413630 6.257003 2.654898 3.060090 47 H 4.429262 8.595242 6.840418 3.883511 2.514430 48 H 3.070036 7.888267 5.749660 3.755767 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316926 0.000000 38 H 4.708631 2.456095 0.000000 39 H 6.282632 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816244 10.101245 7.353705 5.458250 42 H 11.090894 12.233734 13.911038 11.584797 9.504021 43 H 9.722472 11.144737 13.113691 11.542235 9.239792 44 H 6.056772 7.088065 9.033713 8.287184 6.107807 45 H 4.864067 5.513231 7.319429 6.656411 4.598466 46 H 5.799445 6.885693 8.469046 6.399395 4.061746 47 H 5.351851 6.962865 8.869228 7.554742 5.163871 48 H 6.691996 8.110932 9.929676 8.105618 5.719800 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973435 4.512983 0.000000 45 H 4.571464 7.186708 6.069033 1.770218 0.000000 46 H 3.490841 6.387824 6.051264 4.763351 4.411026 47 H 4.893582 6.870729 5.983909 4.909981 4.828810 48 H 3.557775 5.132190 4.545768 4.418208 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595359218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000003 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 0.000000636 0.000000212 2 9 0.000000374 0.000001045 0.000000618 3 9 -0.000000367 0.000000454 -0.000000005 4 8 -0.000000096 0.000000000 -0.000000086 5 7 0.000000725 0.000000071 0.000000304 6 7 0.000000672 -0.000000731 0.000000172 7 7 0.000000696 -0.000000396 0.000000472 8 7 -0.000000170 -0.000000029 0.000000077 9 7 -0.000000371 -0.000002084 -0.000000970 10 6 0.000000890 -0.000000751 0.000000363 11 6 0.000000976 -0.000000104 0.000000573 12 6 0.000000468 0.000000157 0.000000373 13 6 0.000000070 0.000000296 0.000000198 14 6 -0.000000157 0.000000624 0.000000072 15 6 -0.000000533 0.000000805 -0.000000075 16 6 -0.000000097 0.000000396 0.000000167 17 6 -0.000000107 0.000000185 0.000000049 18 6 -0.000000055 -0.000000016 -0.000000478 19 6 -0.000000800 -0.000001490 -0.000001254 20 6 -0.000000273 -0.000000517 -0.000000292 21 6 -0.000000143 -0.000000694 -0.000000336 22 6 -0.000000023 -0.000001181 -0.000000589 23 6 -0.000000182 -0.000001391 -0.000000625 24 6 -0.000000490 -0.000001105 -0.000000526 25 6 -0.000000382 -0.000000741 -0.000000553 26 6 0.000000013 0.000000528 0.000000258 27 6 -0.000000043 0.000000354 -0.000000015 28 6 -0.000000094 0.000000584 0.000000074 29 6 -0.000000010 0.000000947 0.000000377 30 6 0.000000212 0.000001099 0.000000495 31 6 0.000000032 0.000001006 0.000000440 32 1 0.000000960 -0.000001070 0.000000233 33 1 0.000000896 0.000000218 0.000000747 34 1 -0.000000184 -0.000000130 -0.000000136 35 1 -0.000000039 0.000000908 0.000000299 36 1 -0.000000065 0.000000174 0.000000024 37 1 0.000000004 -0.000000556 -0.000000183 38 1 -0.000000125 -0.000001243 -0.000000520 39 1 -0.000000632 -0.000001238 -0.000000896 40 1 -0.000000502 -0.000000551 -0.000000560 41 1 -0.000000258 0.000000109 -0.000000115 42 1 -0.000000010 0.000001097 0.000000409 43 1 0.000000301 0.000001383 0.000000715 44 1 0.000000566 0.000000456 0.000000553 45 1 0.000000480 -0.000000014 0.000000361 46 1 -0.000000692 0.000000529 -0.000000274 47 1 -0.000000710 0.000000983 -0.000000101 48 1 -0.000000572 0.000000988 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000598 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 0.000000072 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= -1.00D-11 DEPred=-4.49D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.05793260D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56575 0.43425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 -0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -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 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.036370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977896 7.926404 6.673202 2 9 0 -1.990494 10.818700 2.821776 3 9 0 2.366479 9.377830 -0.055849 4 8 0 1.084617 8.418768 4.468683 5 7 0 1.126037 11.196762 5.089678 6 7 0 2.141887 10.917885 5.937889 7 7 0 2.704277 12.620397 4.567914 8 7 0 -0.492100 7.381581 6.489923 9 7 0 3.768872 4.254802 11.990765 10 6 0 3.060133 11.794833 5.586262 11 6 0 1.482610 12.211069 4.283794 12 6 0 -0.101933 10.427910 5.115423 13 6 0 -0.055164 9.191383 4.179111 14 6 0 -1.350969 8.338844 4.373506 15 6 0 -1.368175 7.117343 3.443816 16 6 0 -1.477977 7.879385 5.803048 17 6 0 -2.193723 7.228955 8.033975 18 6 0 -0.874375 7.013034 7.765465 19 6 0 2.985226 4.722760 11.279126 20 6 0 0.121152 6.430268 8.682394 21 6 0 -0.114497 6.371658 10.060246 22 6 0 0.818101 5.810332 10.914306 23 6 0 2.013882 5.302249 10.397605 24 6 0 2.264563 5.362527 9.024198 25 6 0 1.322738 5.923027 8.178275 26 6 0 0.069155 9.649632 2.729423 27 6 0 1.178328 9.295783 1.965422 28 6 0 1.282401 9.735485 0.657629 29 6 0 0.319154 10.525754 0.057534 30 6 0 -0.792648 10.886042 0.808277 31 6 0 -0.894019 10.445765 2.114503 32 1 0 4.017944 11.846031 6.084891 33 1 0 0.829174 12.615858 3.524597 34 1 0 0.914573 7.975109 5.322574 35 1 0 -2.207733 8.974011 4.140214 36 1 0 -2.743980 7.003232 8.934599 37 1 0 -1.027664 6.782395 10.475252 38 1 0 0.628698 5.770980 11.980544 39 1 0 3.191989 4.968518 8.625215 40 1 0 1.511681 5.964468 7.112869 41 1 0 1.953726 8.678737 2.398028 42 1 0 0.439317 10.848516 -0.969357 43 1 0 -1.581453 11.502793 0.394752 44 1 0 -0.929534 11.081271 4.840463 45 1 0 -0.240704 10.104585 6.146323 46 1 0 -0.485624 6.499240 3.616768 47 1 0 -2.258781 6.512961 3.627393 48 1 0 -1.376629 7.427138 2.397520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916688 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648262 4.234180 4.799412 0.000000 5 N 5.481337 3.872864 5.596755 2.846858 0.000000 6 N 5.975100 5.176541 6.192504 3.085769 1.352474 7 N 7.665044 5.323156 5.657520 4.504091 2.188566 8 N 2.551393 5.245405 7.416443 2.765359 4.374318 9 N 9.342164 12.661968 13.165601 9.006973 10.139053 10 C 7.252859 5.839868 6.177093 4.068103 2.084469 11 C 6.630515 4.017293 5.257469 3.817608 1.343656 12 C 4.117690 2.996697 5.825615 2.421328 1.449036 13 C 4.045123 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875211 2.438756 3.849176 15 C 3.697933 3.804505 5.595097 2.959772 5.056838 16 C 1.734686 4.217846 7.166021 2.939108 4.277239 17 C 1.718449 6.332029 9.531966 4.987432 5.952578 18 C 2.540095 6.337892 8.790242 4.084423 5.353976 19 C 8.187594 11.551841 12.269237 7.978404 9.147598 20 C 3.984893 7.619988 9.491391 4.757915 6.052839 21 C 4.699826 8.700058 10.841020 6.074053 7.037550 22 C 6.072423 9.922752 11.639108 6.958523 7.939442 23 C 6.758344 10.191145 11.225390 6.762274 7.981706 24 C 6.291584 9.292221 9.928761 5.611203 7.128463 25 C 4.977371 7.977293 8.990320 4.477332 6.114769 26 C 5.273274 2.370106 3.620679 2.360342 3.013539 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590126 4.070470 1.346178 4.036953 4.669351 29 C 7.835446 3.614045 2.349921 4.948086 5.140407 30 C 6.923302 2.343832 3.605760 4.796888 4.701946 31 C 5.609943 1.357046 4.059773 3.683189 3.673730 32 H 8.040607 6.914091 6.821147 4.791937 3.126520 33 H 6.811642 3.416762 5.066332 4.309537 2.133411 34 H 4.120423 4.772779 5.744832 0.977179 3.236975 35 H 2.847220 2.277794 6.220404 3.354960 4.117781 36 H 2.453749 7.245146 10.610545 6.050315 6.880853 37 H 4.423544 8.706003 11.364884 6.574065 7.288996 38 H 6.769140 10.780662 12.684794 7.977888 8.784673 39 H 7.115260 9.734611 9.771610 5.798448 7.453804 40 H 4.919228 7.364936 7.985752 3.632863 5.623070 41 H 6.569932 4.507313 2.584688 2.260651 3.777632 42 H 8.867062 4.503062 2.590631 5.991024 6.107763 43 H 7.359316 2.554553 4.506071 5.763337 5.428304 44 H 4.184245 2.295578 6.143231 3.359159 2.073841 45 H 3.537554 3.824178 6.767018 2.722670 2.043852 46 H 4.194044 4.642670 5.468903 2.622214 5.180119 47 H 3.433933 4.388665 6.570143 3.939313 5.960978 48 H 4.592905 3.472681 4.882118 3.366122 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430875 0.000000 9 N 9.147736 11.234557 7.628361 0.000000 10 C 1.317518 1.358390 5.736877 9.918268 0.000000 11 C 2.200682 1.319373 5.664843 11.310464 2.087643 12 C 2.439520 3.602997 3.364759 10.018020 3.476899 13 C 3.301688 4.418577 2.967516 10.000752 4.296871 14 C 4.615062 5.900383 2.476535 10.045636 5.733451 15 C 5.743262 6.937728 3.180581 10.374668 6.788144 16 C 4.728010 6.441584 1.300600 8.885656 5.997680 17 C 6.066243 8.066699 2.302805 7.749472 7.378451 18 C 5.261724 7.380624 1.381654 6.857168 6.564669 19 C 8.223114 10.367833 6.488265 1.157375 9.079015 20 C 5.635103 7.868874 2.467387 5.383664 6.855815 21 C 6.538600 8.783960 3.729576 4.825820 7.713990 22 C 7.252878 9.497966 4.874487 3.505066 8.320398 23 C 7.172226 9.381750 5.086604 2.591389 8.148454 24 C 6.356285 8.528100 4.254212 3.505784 7.336681 25 C 5.535246 7.732925 2.876030 4.827176 6.649449 26 C 4.024791 4.375999 4.427237 11.338631 4.659332 27 C 4.397744 4.489382 5.188990 11.516507 4.785073 28 C 5.478862 5.063080 6.534934 12.832007 5.629624 29 C 6.168849 5.515422 7.205524 13.915006 6.300029 30 C 5.909774 5.419534 6.682266 13.777839 6.204753 31 C 4.904885 4.867853 5.356777 12.554327 5.432165 32 H 2.098250 2.150949 6.358920 9.621234 1.081043 33 H 3.229598 2.145821 6.159268 12.256635 3.146701 34 H 3.247283 5.035004 1.921903 8.151839 4.388992 35 H 5.092099 6.132447 3.316679 10.937180 6.148048 36 H 6.940928 8.961250 3.345228 7.701380 8.237629 37 H 6.909124 9.105290 4.065550 5.629588 8.107826 38 H 8.080473 10.303864 5.830706 3.487061 9.115125 39 H 6.612065 8.674723 4.894370 3.488426 7.473366 40 H 5.129725 7.224990 2.532076 5.640190 6.222651 41 H 4.192828 4.561625 4.940474 10.718515 4.593368 42 H 7.114324 6.239470 8.278166 14.917365 7.123226 43 H 6.703114 6.085376 7.437889 14.684239 6.970035 44 H 3.265680 3.955727 4.074282 10.945434 4.121022 45 H 2.526192 4.182536 2.756086 9.189895 3.750484 46 H 5.640554 6.967691 3.005592 9.657229 6.670428 47 H 6.641357 7.925737 3.474153 10.553572 7.747657 48 H 6.090934 6.952291 4.187150 11.338882 6.994976 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390311 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897337 3.918864 2.562479 1.535149 0.000000 16 C 5.462297 2.976794 2.526441 1.506924 2.481680 17 C 7.238836 4.809038 4.825406 3.916774 4.665141 18 C 6.685580 4.390987 4.275307 3.672914 4.351019 19 C 10.356992 8.948213 8.923159 8.919990 9.277834 20 C 7.390460 5.362293 5.285300 4.937237 5.489341 21 C 8.367609 6.395672 6.522433 6.143102 6.775316 22 C 9.239843 7.469641 7.586630 7.340320 7.892801 23 C 9.240819 7.658363 7.620760 7.538759 7.942799 24 C 8.365728 6.821798 6.596676 6.599960 6.885988 25 C 7.398109 5.630695 5.345473 5.240338 5.575168 26 C 3.312837 2.515549 1.525465 2.537307 2.998126 27 C 3.737155 3.583753 2.536301 3.621042 3.662776 28 C 4.395188 4.718873 3.806042 4.763716 4.652210 29 C 4.696296 5.076330 4.348339 5.118545 5.092273 30 C 4.360243 4.386169 3.844252 4.417103 4.634694 31 C 3.670216 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222007 6.637351 7.638458 33 H 1.080377 2.860909 3.596869 4.875092 5.921869 34 H 4.398305 2.663162 1.930601 2.483086 3.078381 35 H 4.910986 2.738475 2.163866 1.091745 2.153379 36 H 8.161839 5.770177 5.884930 4.952566 5.661674 37 H 8.608492 6.547864 6.811048 6.305423 7.047640 38 H 10.071934 8.327707 8.545711 8.269221 8.869944 39 H 8.615362 7.278291 6.938619 7.076340 7.229069 40 H 6.857444 5.149355 4.634104 4.619149 4.804648 41 H 4.031803 3.830088 2.733258 3.865106 3.816628 42 H 5.526356 6.123268 5.431144 6.168450 6.055145 43 H 5.001478 5.062518 4.689728 5.088633 5.345507 44 H 2.721169 1.089682 2.184854 2.813640 4.225607 45 H 3.297894 1.089290 2.176761 2.737410 4.183103 46 H 6.078147 4.222279 2.783732 2.169243 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883814 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027195 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753900 2.487134 3.717497 1.398299 26 C 3.869697 6.254484 5.762258 10.289556 6.767929 27 C 4.877449 7.243607 6.562395 10.531975 7.378788 28 C 6.126999 8.530921 7.911052 11.867738 8.756129 29 C 6.576007 8.989274 8.554291 12.911498 9.549890 30 C 5.870042 8.218760 7.962998 12.723877 9.093440 31 C 4.531299 6.861286 6.611913 11.480054 7.764790 32 H 6.783720 7.981298 7.079335 8.876236 7.159783 33 H 5.740074 7.647949 7.230400 11.273077 8.084904 34 H 2.442194 4.191652 3.177049 7.095484 3.782121 35 H 2.120322 4.266942 4.331942 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820338 2.742068 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672822 3.401479 39 H 6.184364 5.870692 4.631903 2.673274 3.401474 40 H 3.784256 4.022112 2.686752 4.590301 2.148011 41 H 4.899969 7.146124 6.291430 9.776893 6.921502 42 H 7.639190 10.054557 9.629840 13.929532 10.619719 43 H 6.510718 8.774867 8.659405 13.612237 9.864805 44 H 3.388131 5.161108 5.010912 9.859634 6.123414 45 H 2.569084 3.955598 3.546949 8.106560 4.479196 46 H 2.769365 4.791848 4.198427 8.597348 5.102303 47 H 2.685190 4.464846 4.392071 9.447404 5.587839 48 H 3.436919 5.698820 5.407270 10.257795 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032423 9.071574 9.026778 7.926114 6.719304 27 C 8.703338 9.610446 9.367400 8.153326 7.070776 28 C 10.083445 10.991898 10.726405 9.491410 8.431878 29 C 10.839687 11.847095 11.707868 10.528275 9.388221 30 C 10.316903 11.423186 11.445985 10.361328 9.133632 31 C 8.963305 10.092330 10.174548 9.141106 7.882797 32 H 7.927754 8.366117 8.089305 7.331418 6.835815 33 H 9.088194 10.046050 10.105971 9.215029 8.166658 34 H 5.106426 5.996919 5.840257 4.727587 3.540151 35 H 6.797107 8.065536 8.393975 7.543046 6.170791 36 H 2.929188 4.246253 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264971 9.057836 8.683174 7.416198 6.434542 42 H 11.916423 12.913103 12.745515 11.545507 10.426890 43 H 11.040937 12.199303 12.305700 11.267743 10.007564 44 H 7.077491 8.229739 8.540645 7.772382 6.543791 45 H 5.410126 6.503487 6.798454 6.086513 4.904957 46 H 6.455418 7.445022 7.325303 6.172191 4.940601 47 H 6.782295 7.941033 8.096743 7.135100 5.821153 48 H 7.837371 8.942402 8.944947 7.837969 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628168 5.615800 6.433721 7.193971 7.204584 33 H 3.163610 3.684539 4.089189 4.080340 3.605684 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762428 4.037161 4.988915 5.045922 4.093914 36 H 7.308993 8.319238 9.601311 10.029617 9.215260 37 H 8.331982 9.143343 10.509179 11.151479 10.504549 38 H 10.046903 10.631509 12.014700 12.839853 12.369463 39 H 8.150171 8.193467 9.479078 10.608544 10.582955 40 H 5.905583 6.140439 7.479522 8.485588 8.323443 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987093 4.919339 4.974357 4.039230 45 H 3.460954 4.488625 5.708051 6.128962 5.423104 46 H 3.319659 3.649156 4.728181 5.434025 5.217847 47 H 4.008034 4.724401 5.634192 5.957528 5.405626 48 H 2.672064 3.194737 3.927610 4.237054 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469320 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019569 4.977606 0.000000 35 H 2.827615 7.126662 4.781718 3.484907 0.000000 36 H 7.860477 8.791880 8.575379 5.232235 5.211301 37 H 9.129089 8.388912 9.262221 5.634265 6.806500 38 H 11.023204 9.118769 10.880973 7.019150 8.931714 39 H 9.438488 7.378050 9.491101 5.013347 8.081844 40 H 7.131134 6.475405 7.588313 2.757602 5.632767 41 H 3.363394 5.280692 4.246727 3.182436 4.521076 42 H 3.383813 7.972705 4.844699 6.933306 6.052137 43 H 2.132467 7.990541 4.104383 6.554245 4.562395 44 H 2.799284 5.158585 2.679461 3.644367 2.562165 45 H 4.098634 4.601358 3.784783 2.558886 3.028510 46 H 4.242481 7.413632 6.257012 2.654904 3.060090 47 H 4.429261 8.595243 6.840422 3.883515 2.514430 48 H 3.070035 7.888265 5.749667 3.755771 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316920 0.000000 38 H 4.708628 2.456094 0.000000 39 H 6.282635 4.951591 4.297980 0.000000 40 H 4.744300 4.292190 4.950894 2.470332 0.000000 41 H 8.222075 8.816254 10.101255 7.353698 5.458240 42 H 11.090895 12.233742 13.911045 11.584791 9.504013 43 H 9.722474 11.144744 13.113695 11.542227 9.239784 44 H 6.056779 7.088075 9.033716 8.287162 6.107785 45 H 4.864079 5.513245 7.319434 6.656385 4.598438 46 H 5.799440 6.885694 8.469050 6.399412 4.061764 47 H 5.351843 6.962860 8.869228 7.554761 5.163892 48 H 6.691991 8.110932 9.929679 8.105631 5.719813 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973437 4.512984 0.000000 45 H 4.571464 7.186708 6.069033 1.770219 0.000000 46 H 3.490840 6.387822 6.051262 4.763350 4.411026 47 H 4.893581 6.870726 5.983908 4.909979 4.828810 48 H 3.557774 5.132187 4.545766 4.418207 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4593780592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000001 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2013 988. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000189 0.000000607 0.000000157 2 9 0.000000320 0.000001057 0.000000607 3 9 -0.000000333 0.000000464 -0.000000030 4 8 -0.000000174 0.000000021 -0.000000049 5 7 0.000000564 -0.000000295 0.000000265 6 7 0.000000670 -0.000000345 0.000000427 7 7 0.000001017 -0.000000527 0.000000404 8 7 -0.000000115 0.000000001 -0.000000226 9 7 -0.000000506 -0.000002022 -0.000001100 10 6 0.000000823 -0.000000785 0.000000330 11 6 0.000000963 0.000000053 0.000000619 12 6 0.000000389 0.000000057 0.000000375 13 6 0.000000106 0.000000424 0.000000111 14 6 -0.000000154 0.000000548 0.000000237 15 6 -0.000000522 0.000000812 -0.000000069 16 6 -0.000000475 0.000000533 -0.000000079 17 6 -0.000000173 0.000000264 0.000000028 18 6 -0.000000219 -0.000000154 -0.000000039 19 6 -0.000000372 -0.000001732 -0.000000870 20 6 -0.000000207 -0.000000511 -0.000000299 21 6 -0.000000111 -0.000000687 -0.000000295 22 6 -0.000000137 -0.000001072 -0.000000548 23 6 -0.000000418 -0.000001278 -0.000000702 24 6 -0.000000504 -0.000001139 -0.000000743 25 6 -0.000000346 -0.000000776 -0.000000575 26 6 0.000000033 0.000000528 0.000000204 27 6 -0.000000199 0.000000418 0.000000097 28 6 -0.000000070 0.000000558 0.000000120 29 6 -0.000000018 0.000000968 0.000000340 30 6 0.000000149 0.000001103 0.000000531 31 6 0.000000256 0.000000856 0.000000503 32 1 0.000000885 -0.000001041 0.000000218 33 1 0.000000862 0.000000188 0.000000629 34 1 -0.000000134 -0.000000121 -0.000000187 35 1 0.000000004 0.000000861 0.000000312 36 1 -0.000000034 0.000000184 0.000000033 37 1 0.000000025 -0.000000497 -0.000000185 38 1 -0.000000082 -0.000001202 -0.000000520 39 1 -0.000000624 -0.000001313 -0.000000899 40 1 -0.000000527 -0.000000601 -0.000000582 41 1 -0.000000246 0.000000132 -0.000000122 42 1 -0.000000008 0.000001102 0.000000390 43 1 0.000000280 0.000001384 0.000000691 44 1 0.000000624 0.000000443 0.000000591 45 1 0.000000523 0.000000042 0.000000319 46 1 -0.000000716 0.000000535 -0.000000291 47 1 -0.000000689 0.000000982 -0.000000113 48 1 -0.000000569 0.000000972 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000056 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= -1.27D-11 DEPred=-2.04D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.56351747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52748 0.47252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 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-0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D100 0.00423 0.00000 -0.00000 0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 0.00000 -3.12662 D102 0.01483 -0.00000 0.00000 -0.00000 0.00000 0.01483 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D106 3.12663 -0.00000 -0.00000 0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 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=-8.646596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977895 7.926410 6.673204 2 9 0 -1.990496 10.818697 2.821773 3 9 0 2.366482 9.377832 -0.055847 4 8 0 1.084617 8.418772 4.468684 5 7 0 1.126033 11.196764 5.089680 6 7 0 2.141880 10.917891 5.937896 7 7 0 2.704278 12.620396 4.567916 8 7 0 -0.492101 7.381580 6.489922 9 7 0 3.768872 4.254796 11.990761 10 6 0 3.060128 11.794836 5.586270 11 6 0 1.482611 12.211068 4.283793 12 6 0 -0.101937 10.427912 5.115422 13 6 0 -0.055165 9.191384 4.179111 14 6 0 -1.350969 8.338843 4.373506 15 6 0 -1.368172 7.117342 3.443817 16 6 0 -1.477977 7.879386 5.803047 17 6 0 -2.193721 7.228961 8.033977 18 6 0 -0.874375 7.013035 7.765465 19 6 0 2.985226 4.722756 11.279122 20 6 0 0.121152 6.430269 8.682393 21 6 0 -0.114493 6.371663 10.060247 22 6 0 0.818105 5.810336 10.914306 23 6 0 2.013882 5.302246 10.397602 24 6 0 2.264560 5.362519 9.024194 25 6 0 1.322735 5.923020 8.178272 26 6 0 0.069154 9.649632 2.729423 27 6 0 1.178329 9.295785 1.965423 28 6 0 1.282403 9.735485 0.657630 29 6 0 0.319154 10.525752 0.057534 30 6 0 -0.792649 10.886039 0.808275 31 6 0 -0.894020 10.445763 2.114501 32 1 0 4.017937 11.846035 6.084902 33 1 0 0.829178 12.615853 3.524591 34 1 0 0.914572 7.975110 5.322574 35 1 0 -2.207733 8.974009 4.140212 36 1 0 -2.743977 7.003240 8.934602 37 1 0 -1.027657 6.782406 10.475253 38 1 0 0.628705 5.770989 11.980543 39 1 0 3.191983 4.968504 8.625210 40 1 0 1.511676 5.964458 7.112866 41 1 0 1.953727 8.678740 2.398031 42 1 0 0.439319 10.848514 -0.969358 43 1 0 -1.581454 11.502789 0.394749 44 1 0 -0.929537 11.081273 4.840461 45 1 0 -0.240709 10.104587 6.146323 46 1 0 -0.485620 6.499239 3.616770 47 1 0 -2.258777 6.512958 3.627393 48 1 0 -1.376625 7.427136 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916686 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648261 4.234180 4.799412 0.000000 5 N 5.481331 3.872866 5.596755 2.846856 0.000000 6 N 5.975092 5.176543 6.192510 3.085771 1.352474 7 N 7.665039 5.323161 5.657518 4.504086 2.188566 8 N 2.551392 5.245406 7.416442 2.765359 4.374319 9 N 9.342164 12.661969 13.165597 9.006972 10.139055 10 C 7.252852 5.839871 6.177098 4.068101 2.084469 11 C 6.630511 4.017297 5.257465 3.817603 1.343656 12 C 4.117685 2.996698 5.825615 2.421327 1.449036 13 C 4.045122 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994419 5.875211 2.438756 3.849176 15 C 3.697937 3.804505 5.595097 2.959772 5.056838 16 C 1.734686 4.217846 7.166020 2.939107 4.277237 17 C 1.718449 6.332028 9.531965 4.987431 5.952572 18 C 2.540095 6.337892 8.790241 4.084422 5.353974 19 C 8.187594 11.551843 12.269234 7.978403 9.147599 20 C 3.984893 7.619989 9.491389 4.757914 6.052838 21 C 4.699826 8.700057 10.841016 6.074050 7.037545 22 C 6.072423 9.922752 11.639104 6.958520 7.939439 23 C 6.758344 10.191147 11.225388 6.762273 7.981708 24 C 6.291584 9.292223 9.928760 5.611204 7.128468 25 C 4.977370 7.977295 8.990319 4.477333 6.114774 26 C 5.273273 2.370106 3.620679 2.360342 3.013540 27 C 6.427486 3.618570 2.346055 2.654101 3.657518 28 C 7.590126 4.070470 1.346178 4.036953 4.669352 29 C 7.835445 3.614045 2.349921 4.948086 5.140409 30 C 6.923301 2.343832 3.605760 4.796888 4.701948 31 C 5.609942 1.357046 4.059773 3.683188 3.673731 32 H 8.040598 6.914095 6.821153 4.791937 3.126520 33 H 6.811640 3.416766 5.066322 4.309531 2.133411 34 H 4.120421 4.772779 5.744831 0.977179 3.236975 35 H 2.847220 2.277794 6.220404 3.354960 4.117782 36 H 2.453749 7.245145 10.610545 6.050313 6.880847 37 H 4.423545 8.706002 11.364879 6.574060 7.288987 38 H 6.769140 10.780661 12.684789 7.977884 8.784667 39 H 7.115259 9.734615 9.771610 5.798451 7.453813 40 H 4.919228 7.364939 7.985753 3.632868 5.623080 41 H 6.569931 4.507313 2.584688 2.260651 3.777631 42 H 8.867062 4.503062 2.590631 5.991024 6.107765 43 H 7.359316 2.554553 4.506071 5.763337 5.428307 44 H 4.184242 2.295579 6.143230 3.359159 2.073841 45 H 3.537548 3.824178 6.767018 2.722671 2.043852 46 H 4.194047 4.642670 5.468903 2.622214 5.180118 47 H 3.433939 4.388665 6.570143 3.939313 5.960978 48 H 4.592908 3.472681 4.882118 3.366122 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430874 0.000000 9 N 9.147738 11.234556 7.628361 0.000000 10 C 1.317518 1.358390 5.736876 9.918267 0.000000 11 C 2.200682 1.319373 5.664843 11.310464 2.087643 12 C 2.439519 3.602997 3.364761 10.018024 3.476899 13 C 3.301690 4.418576 2.967516 10.000752 4.296871 14 C 4.615062 5.900383 2.476535 10.045635 5.733451 15 C 5.743263 6.937727 3.180578 10.374664 6.788144 16 C 4.728008 6.441582 1.300600 8.885656 5.997677 17 C 6.066234 8.066693 2.302805 7.749472 7.378442 18 C 5.261719 7.380620 1.381654 6.857168 6.564664 19 C 8.223115 10.367832 6.488265 1.157375 9.079014 20 C 5.635100 7.868871 2.467387 5.383664 6.855810 21 C 6.538591 8.783952 3.729576 4.825820 7.713980 22 C 7.252871 9.497959 4.874486 3.505066 8.320389 23 C 7.172226 9.381748 5.086604 2.591389 8.148452 24 C 6.356291 8.528103 4.254212 3.505784 7.336685 25 C 5.535251 7.732927 2.876030 4.827176 6.649453 26 C 4.024795 4.375999 4.427237 11.338631 4.659334 27 C 4.397750 4.489380 5.188989 11.516505 4.785076 28 C 5.478868 5.063080 6.534934 12.832004 5.629629 29 C 6.168854 5.515423 7.205524 13.915005 6.300034 30 C 5.909779 5.419537 6.682266 13.777839 6.204759 31 C 4.904889 4.867855 5.356777 12.554328 5.432169 32 H 2.098250 2.150949 6.358918 9.621232 1.081043 33 H 3.229598 2.145821 6.159268 12.256635 3.146701 34 H 3.247285 5.035001 1.921902 8.151839 4.388991 35 H 5.092100 6.132448 3.316679 10.937180 6.148049 36 H 6.940917 8.961242 3.345228 7.701380 8.237618 37 H 6.909110 9.105278 4.065550 5.629589 8.107810 38 H 8.080463 10.303855 5.830706 3.487061 9.115113 39 H 6.612077 8.674730 4.894370 3.488426 7.473376 40 H 5.129738 7.224997 2.532077 5.640190 6.222661 41 H 4.192833 4.561621 4.940473 10.718512 4.593370 42 H 7.114330 6.239472 8.278166 14.917363 7.123231 43 H 6.703119 6.085381 7.437889 14.684239 6.970040 44 H 3.265679 3.955728 4.074286 10.945439 4.121023 45 H 2.526190 4.182536 2.756089 9.189900 3.750483 46 H 5.640555 6.967688 3.005589 9.657223 6.670427 47 H 6.641358 7.925736 3.474150 10.553567 7.747656 48 H 6.090936 6.952290 4.187148 11.338877 6.994977 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390310 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897336 3.918864 2.562479 1.535149 0.000000 16 C 5.462296 2.976794 2.526441 1.506924 2.481680 17 C 7.238832 4.809035 4.825404 3.916774 4.665143 18 C 6.685578 4.390987 4.275306 3.672913 4.351018 19 C 10.356992 8.948217 8.923160 8.919990 9.277830 20 C 7.390459 5.362294 5.285300 4.937237 5.489338 21 C 8.367604 6.395670 6.522431 6.143101 6.775315 22 C 9.239839 7.469641 7.586629 7.340320 7.892799 23 C 9.240818 7.658366 7.620760 7.538759 7.942795 24 C 8.365732 6.821804 6.596679 6.599959 6.885983 25 C 7.398112 5.630700 5.345475 5.240338 5.575164 26 C 3.312836 2.515549 1.525465 2.537307 2.998126 27 C 3.737152 3.583753 2.536301 3.621043 3.662777 28 C 4.395185 4.718873 3.806042 4.763716 4.652210 29 C 4.696295 5.076330 4.348339 5.118545 5.092273 30 C 4.360244 4.386169 3.844252 4.417103 4.634694 31 C 3.670218 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222008 6.637351 7.638458 33 H 1.080377 2.860910 3.596866 4.875091 5.921867 34 H 4.398303 2.663163 1.930601 2.483085 3.078379 35 H 4.910988 2.738476 2.163866 1.091745 2.153379 36 H 8.161834 5.770173 5.884929 4.952566 5.661677 37 H 8.608483 6.547859 6.811044 6.305422 7.047640 38 H 10.071928 8.327704 8.545709 8.269220 8.869943 39 H 8.615368 7.278300 6.938622 7.076339 7.229063 40 H 6.857451 5.149364 4.634109 4.619149 4.804642 41 H 4.031798 3.830088 2.733258 3.865106 3.816628 42 H 5.526356 6.123268 5.431144 6.168450 6.055145 43 H 5.001481 5.062518 4.689727 5.088633 5.345508 44 H 2.721171 1.089682 2.184854 2.813641 4.225608 45 H 3.297894 1.089290 2.176761 2.737409 4.183103 46 H 6.078144 4.222279 2.783732 2.169244 1.091266 47 H 6.848160 4.710950 3.512017 2.171325 1.091859 48 H 5.883813 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717633 3.027196 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160895 3.753900 2.487134 3.717497 1.398299 26 C 3.869697 6.254483 5.762257 10.289555 6.767929 27 C 4.877449 7.243606 6.562394 10.531973 7.378786 28 C 6.126999 8.530920 7.911051 11.867736 8.756128 29 C 6.576007 8.989273 8.554291 12.911497 9.549889 30 C 5.870042 8.218759 7.962997 12.723877 9.093440 31 C 4.531299 6.861285 6.611913 11.480054 7.764790 32 H 6.783717 7.981288 7.079328 8.876233 7.159777 33 H 5.740074 7.647947 7.230399 11.273078 8.084904 34 H 2.442194 4.191650 3.177048 7.095483 3.782120 35 H 2.120322 4.266942 4.331942 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820338 2.742069 2.723901 4.581659 2.158266 38 H 6.858929 5.066276 4.644224 2.672822 3.401479 39 H 6.184364 5.870692 4.631903 2.673273 3.401474 40 H 3.784256 4.022111 2.686752 4.590301 2.148011 41 H 4.899969 7.146123 6.291429 9.776890 6.921500 42 H 7.639190 10.054557 9.629840 13.929531 10.619718 43 H 6.510718 8.774867 8.659405 13.612237 9.864805 44 H 3.388132 5.161106 5.010913 9.859639 6.123417 45 H 2.569084 3.955594 3.546949 8.106565 4.479198 46 H 2.769365 4.791849 4.198426 8.597343 5.102299 47 H 2.685190 4.464849 4.392071 9.447399 5.587837 48 H 3.436919 5.698821 5.407269 10.257790 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032421 9.071573 9.026777 7.926115 6.719305 27 C 8.703335 9.610443 9.367398 8.153326 7.070777 28 C 10.083442 10.991895 10.726403 9.491410 8.431878 29 C 10.839685 11.847092 11.707866 10.528275 9.388222 30 C 10.316902 11.423184 11.445984 10.361329 9.133633 31 C 8.963304 10.092329 10.174548 9.141108 7.882799 32 H 7.927741 8.366105 8.089301 7.331422 6.835818 33 H 9.088191 10.046047 10.105971 9.215032 8.166661 34 H 5.106423 5.996917 5.840256 4.727588 3.540152 35 H 6.797107 8.065536 8.393975 7.543047 6.170791 36 H 2.929189 4.246254 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264967 9.057832 8.683172 7.416197 6.434542 42 H 11.916420 12.913101 12.745514 11.545507 10.426890 43 H 11.040936 12.199302 12.305700 11.267744 10.007565 44 H 7.077491 8.229740 8.540649 7.772389 6.543797 45 H 5.410125 6.503487 6.798459 6.086521 4.904965 46 H 6.455416 7.445019 7.325298 6.172184 4.940594 47 H 6.782295 7.941031 8.096739 7.135093 5.821147 48 H 7.837370 8.942399 8.944943 7.837964 6.554845 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628171 5.615804 6.433728 7.193978 7.204590 33 H 3.163605 3.684531 4.089180 4.080335 3.605683 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762428 4.037160 4.988915 5.045922 4.093914 36 H 7.308991 8.319237 9.601311 10.029617 9.215260 37 H 8.331979 9.143339 10.509175 11.151476 10.504546 38 H 10.046900 10.631505 12.014696 12.839850 12.369461 39 H 8.150173 8.193468 9.479078 10.608545 10.582957 40 H 5.905586 6.140442 7.479524 8.485589 8.323445 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987093 4.919338 4.974357 4.039229 45 H 3.460954 4.488625 5.708051 6.128962 5.423104 46 H 3.319659 3.649156 4.728182 5.434025 5.217847 47 H 4.008034 4.724401 5.634193 5.957528 5.405626 48 H 2.672064 3.194737 3.927610 4.237054 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469325 0.000000 33 H 3.109189 4.161249 0.000000 34 H 4.434734 5.019569 4.977603 0.000000 35 H 2.827615 7.126663 4.781721 3.484906 0.000000 36 H 7.860476 8.791867 8.575377 5.232233 5.211302 37 H 9.129086 8.388893 9.262216 5.634261 6.806500 38 H 11.023203 9.118753 10.880969 7.019147 8.931714 39 H 9.438491 7.378061 9.491106 5.013350 8.081844 40 H 7.131137 6.475416 7.588319 2.757608 5.632768 41 H 3.363394 5.280696 4.246718 3.182435 4.521076 42 H 3.383813 7.972713 4.844694 6.933306 6.052137 43 H 2.132467 7.990547 4.104384 6.554245 4.562395 44 H 2.799284 5.158584 2.679464 3.644368 2.562166 45 H 4.098634 4.601356 3.784784 2.558888 3.028510 46 H 4.242482 7.413631 6.257008 2.654901 3.060090 47 H 4.429262 8.595243 6.840421 3.883513 2.514430 48 H 3.070036 7.888267 5.749665 3.755769 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316922 0.000000 38 H 4.708629 2.456094 0.000000 39 H 6.282634 4.951591 4.297980 0.000000 40 H 4.744299 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816249 10.101250 7.353699 5.458242 42 H 11.090894 12.233739 13.911042 11.584792 9.504015 43 H 9.722474 11.144742 13.113694 11.542229 9.239787 44 H 6.056776 7.088072 9.033716 8.287170 6.107794 45 H 4.864073 5.513240 7.319432 6.656396 4.598449 46 H 5.799442 6.885693 8.469048 6.399404 4.061756 47 H 5.351847 6.962862 8.869227 7.554753 5.163883 48 H 6.691994 8.110932 9.929678 8.105625 5.719807 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477817 5.973436 4.512984 0.000000 45 H 4.571464 7.186708 6.069033 1.770219 0.000000 46 H 3.490840 6.387822 6.051263 4.763351 4.411026 47 H 4.893581 6.870727 5.983909 4.909981 4.828810 48 H 3.557774 5.132188 4.545767 4.418208 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594769973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1112. 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 3.55D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2414 2236. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000256 0.000000553 0.000000149 2 9 0.000000318 0.000001080 0.000000634 3 9 -0.000000304 0.000000440 -0.000000060 4 8 -0.000000176 -0.000000022 -0.000000054 5 7 0.000000539 -0.000000190 0.000000423 6 7 0.000000821 -0.000000536 0.000000249 7 7 0.000000992 -0.000000439 0.000000566 8 7 -0.000000084 0.000000118 -0.000000379 9 7 -0.000000452 -0.000002038 -0.000001040 10 6 0.000000819 -0.000000777 0.000000305 11 6 0.000000904 0.000000008 0.000000468 12 6 0.000000348 0.000000088 0.000000387 13 6 0.000000085 0.000000399 0.000000085 14 6 -0.000000141 0.000000573 0.000000282 15 6 -0.000000532 0.000000812 -0.000000075 16 6 -0.000000475 0.000000580 -0.000000118 17 6 -0.000000212 0.000000225 -0.000000022 18 6 -0.000000316 -0.000000179 0.000000199 19 6 -0.000000541 -0.000001639 -0.000001035 20 6 -0.000000191 -0.000000513 -0.000000358 21 6 -0.000000109 -0.000000747 -0.000000215 22 6 -0.000000068 -0.000001152 -0.000000585 23 6 -0.000000382 -0.000001292 -0.000000676 24 6 -0.000000481 -0.000001106 -0.000000609 25 6 -0.000000296 -0.000000758 -0.000000562 26 6 0.000000025 0.000000558 0.000000195 27 6 -0.000000241 0.000000420 0.000000120 28 6 -0.000000101 0.000000566 0.000000141 29 6 -0.000000009 0.000000970 0.000000331 30 6 0.000000128 0.000001125 0.000000556 31 6 0.000000328 0.000000806 0.000000488 32 1 0.000000886 -0.000001060 0.000000210 33 1 0.000000844 0.000000211 0.000000656 34 1 -0.000000113 -0.000000110 -0.000000183 35 1 0.000000023 0.000000852 0.000000324 36 1 -0.000000042 0.000000164 0.000000025 37 1 -0.000000005 -0.000000532 -0.000000192 38 1 -0.000000107 -0.000001227 -0.000000554 39 1 -0.000000625 -0.000001261 -0.000000902 40 1 -0.000000508 -0.000000569 -0.000000603 41 1 -0.000000250 0.000000119 -0.000000139 42 1 -0.000000007 0.000001104 0.000000384 43 1 0.000000287 0.000001396 0.000000693 44 1 0.000000634 0.000000437 0.000000594 45 1 0.000000506 0.000000051 0.000000316 46 1 -0.000000717 0.000000535 -0.000000294 47 1 -0.000000685 0.000000989 -0.000000114 48 1 -0.000000571 0.000000972 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000597 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 0.000000058 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.46D-11 DEPred=-8.65D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.17692578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 -0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 -0.00000 2.14179 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15774 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 -0.00000 0.00000 0.00000 0.00000 2.24528 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 -0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06813 0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11347 -0.00000 0.00000 -0.00000 -0.00000 3.11347 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11446 D5 1.26881 0.00000 0.00000 -0.00001 -0.00001 1.26880 D6 -0.83885 -0.00000 0.00000 -0.00001 -0.00001 -0.83886 D7 -2.93755 0.00000 0.00000 -0.00001 -0.00001 -2.93756 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 -0.00000 0.00000 0.00000 0.00000 3.11799 D10 -0.00161 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000030 0.000004 NO Predicted change in Energy=-1.674621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977905 7.926376 6.673191 2 9 0 -1.990485 10.818715 2.821788 3 9 0 2.366467 9.377820 -0.055858 4 8 0 1.084614 8.418753 4.468674 5 7 0 1.126052 11.196750 5.089676 6 7 0 2.141915 10.917860 5.937867 7 7 0 2.704286 12.620392 4.567910 8 7 0 -0.492102 7.381585 6.489925 9 7 0 3.768877 4.254838 11.990782 10 6 0 3.060156 11.794812 5.586240 11 6 0 1.482614 12.211070 4.283803 12 6 0 -0.101920 10.427901 5.115428 13 6 0 -0.055162 9.191377 4.179110 14 6 0 -1.350973 8.338847 4.373507 15 6 0 -1.368192 7.117351 3.443811 16 6 0 -1.477980 7.879381 5.803046 17 6 0 -2.193733 7.228928 8.033965 18 6 0 -0.874380 7.013025 7.765462 19 6 0 2.985229 4.722789 11.279139 20 6 0 0.121149 6.430268 8.682395 21 6 0 -0.114516 6.371632 10.060244 22 6 0 0.818084 5.810315 10.914308 23 6 0 2.013883 5.302268 10.397614 24 6 0 2.264581 5.362572 9.024211 25 6 0 1.322753 5.923062 8.178284 26 6 0 0.069155 9.649631 2.729424 27 6 0 1.178322 9.295776 1.965417 28 6 0 1.282394 9.735481 0.657626 29 6 0 0.319150 10.525760 0.057537 30 6 0 -0.792646 10.886054 0.808285 31 6 0 -0.894015 10.445773 2.114510 32 1 0 4.017975 11.846001 6.084855 33 1 0 0.829166 12.615870 3.524621 34 1 0 0.914573 7.975099 5.322569 35 1 0 -2.207732 8.974022 4.140221 36 1 0 -2.743993 7.003194 8.934585 37 1 0 -1.027698 6.782341 10.475244 38 1 0 0.628668 5.770943 11.980542 39 1 0 3.192020 4.968590 8.625234 40 1 0 1.511709 5.964522 7.112881 41 1 0 1.953717 8.678722 2.398019 42 1 0 0.439313 10.848524 -0.969354 43 1 0 -1.581448 11.502813 0.394765 44 1 0 -0.929520 11.081267 4.840476 45 1 0 -0.240686 10.104573 6.146328 46 1 0 -0.485644 6.499240 3.616756 47 1 0 -2.258801 6.512974 3.627389 48 1 0 -1.376649 7.427151 2.397516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916698 0.000000 3 F 8.714878 5.416646 0.000000 4 O 4.648268 4.234180 4.799411 0.000000 5 N 5.481362 3.872858 5.596754 2.846863 0.000000 6 N 5.975134 5.176534 6.192487 3.085765 1.352474 7 N 7.665070 5.323143 5.657528 4.504105 2.188566 8 N 2.551392 5.245401 7.416444 2.765358 4.374312 9 N 9.342164 12.661957 13.165608 9.006972 10.139029 10 C 7.252892 5.839857 6.177081 4.068107 2.084469 11 C 6.630536 4.017282 5.257486 3.817623 1.343657 12 C 4.117711 2.996697 5.825616 2.421328 1.449036 13 C 4.045132 2.869847 4.882008 1.407085 2.499183 14 C 2.847032 2.994420 5.875210 2.438755 3.849176 15 C 3.697918 3.804504 5.595094 2.959772 5.056839 16 C 1.734686 4.217847 7.166020 2.939109 4.277244 17 C 1.718449 6.332035 9.531967 4.987438 5.952597 18 C 2.540095 6.337892 8.790245 4.084427 5.353981 19 C 8.187594 11.551832 12.269244 7.978403 9.147577 20 C 3.984893 7.619984 9.491395 4.757917 6.052834 21 C 4.699825 8.700060 10.841032 6.074065 7.037565 22 C 6.072423 9.922751 11.639120 6.958532 7.939449 23 C 6.758345 10.191137 11.225396 6.762274 7.981690 24 C 6.291585 9.292208 9.928759 5.611192 7.128425 25 C 4.977372 7.977280 8.990316 4.477319 6.114734 26 C 5.273280 2.370106 3.620679 2.360342 3.013536 27 C 6.427489 3.618570 2.346055 2.654100 3.657516 28 C 7.590127 4.070470 1.346178 4.036952 4.669349 29 C 7.835448 3.614045 2.349921 4.948085 5.140403 30 C 6.923306 2.343832 3.605760 4.796888 4.701940 31 C 5.609950 1.357046 4.059773 3.683188 3.673724 32 H 8.040643 6.914080 6.821126 4.791938 3.126520 33 H 6.811655 3.416749 5.066368 4.309557 2.133411 34 H 4.120430 4.772778 5.744832 0.977179 3.236973 35 H 2.847221 2.277795 6.220404 3.354959 4.117779 36 H 2.453748 7.245153 10.610547 6.050322 6.880877 37 H 4.423543 8.706012 11.364901 6.574085 7.289032 38 H 6.769138 10.780664 12.684811 7.977903 8.784691 39 H 7.115262 9.734593 9.771602 5.798428 7.453748 40 H 4.919232 7.364919 7.985740 3.632835 5.623015 41 H 6.569933 4.507313 2.584688 2.260650 3.777633 42 H 8.867064 4.503062 2.590631 5.991023 6.107759 43 H 7.359322 2.554553 4.506072 5.763336 5.428297 44 H 4.184264 2.295578 6.143235 3.359159 2.073840 45 H 3.537584 3.824181 6.767017 2.722670 2.043853 46 H 4.194029 4.642669 5.468898 2.622214 5.180121 47 H 3.433908 4.388665 6.570141 3.939312 5.960979 48 H 4.592891 3.472680 4.882117 3.366123 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430874 0.000000 9 N 9.147712 11.234539 7.628363 0.000000 10 C 1.317518 1.358390 5.736877 9.918248 0.000000 11 C 2.200682 1.319373 5.664839 11.310444 2.087643 12 C 2.439521 3.602997 3.364748 10.017997 3.476900 13 C 3.301684 4.418582 2.967512 10.000745 4.296870 14 C 4.615062 5.900385 2.476537 10.045639 5.733452 15 C 5.743260 6.937733 3.180592 10.374689 6.788145 16 C 4.728019 6.441591 1.300600 8.885657 5.997690 17 C 6.066274 8.066722 2.302805 7.749472 7.378482 18 C 5.261737 7.380634 1.381655 6.857168 6.564684 19 C 8.223093 10.367818 6.488266 1.157375 9.078999 20 C 5.635104 7.868876 2.467388 5.383664 6.855820 21 C 6.538628 8.783985 3.729579 4.825819 7.714022 22 C 7.252896 9.497982 4.874489 3.505066 8.320420 23 C 7.172211 9.381740 5.086606 2.591389 8.148444 24 C 6.356240 8.528066 4.254212 3.505784 7.336641 25 C 5.535205 7.732895 2.876030 4.827176 6.649414 26 C 4.024779 4.376000 4.427235 11.338628 4.659323 27 C 4.397729 4.489388 5.188990 11.516508 4.785064 28 C 5.478845 5.063083 6.534935 12.832010 5.629611 29 C 6.168833 5.515417 7.205524 13.915007 6.300013 30 C 5.909761 5.419524 6.682264 13.777835 6.204738 31 C 4.904875 4.867844 5.356775 12.554321 5.432153 32 H 2.098250 2.150949 6.358922 9.621214 1.081043 33 H 3.229599 2.145821 6.159263 12.256616 3.146701 34 H 3.247276 5.035011 1.921904 8.151838 4.388993 35 H 5.092099 6.132443 3.316678 10.937178 6.148046 36 H 6.940966 8.961278 3.345228 7.701381 8.237666 37 H 6.909178 9.105336 4.065554 5.629588 8.107883 38 H 8.080506 10.303895 5.830709 3.487060 9.115164 39 H 6.611994 8.674666 4.894369 3.488427 7.473298 40 H 5.129656 7.224938 2.532075 5.640189 6.222588 41 H 4.192813 4.561638 4.940475 10.718520 4.593363 42 H 7.114308 6.239465 8.278167 14.917366 7.123209 43 H 6.703102 6.085362 7.437887 14.684233 6.970018 44 H 3.265682 3.955723 4.074268 10.945407 4.121022 45 H 2.526198 4.182536 2.756072 9.189866 3.750488 46 H 5.640551 6.967700 3.005607 9.657257 6.670431 47 H 6.641357 7.925741 3.474165 10.553598 7.747659 48 H 6.090929 6.952294 4.187160 11.338904 6.994974 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390318 1.551731 0.000000 14 C 4.799101 2.544549 1.563241 0.000000 15 C 5.897343 3.918864 2.562479 1.535149 0.000000 16 C 5.462302 2.976796 2.526442 1.506924 2.481680 17 C 7.238852 4.809051 4.825412 3.916774 4.665135 18 C 6.685585 4.390986 4.275308 3.672915 4.351024 19 C 10.356975 8.948192 8.923154 8.919993 9.277854 20 C 7.390457 5.362283 5.285298 4.937239 5.489352 21 C 8.367624 6.395677 6.522440 6.143105 6.775322 22 C 9.239851 7.469640 7.586635 7.340324 7.892811 23 C 9.240805 7.658344 7.620755 7.538762 7.942817 24 C 8.365696 6.821765 6.596663 6.599961 6.886012 25 C 7.398079 5.630662 5.345459 5.240339 5.575190 26 C 3.312843 2.515549 1.525465 2.537307 2.998126 27 C 3.737170 3.583754 2.536300 3.621042 3.662775 28 C 4.395200 4.718873 3.806042 4.763715 4.652208 29 C 4.696301 5.076331 4.348339 5.118544 5.092271 30 C 4.360240 4.386169 3.844252 4.417103 4.634692 31 C 3.670213 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463668 5.222005 6.637352 7.638458 33 H 1.080377 2.860908 3.596880 4.875094 5.921877 34 H 4.398313 2.663157 1.930600 2.483089 3.078389 35 H 4.910982 2.738474 2.163865 1.091745 2.153379 36 H 8.161859 5.770193 5.884938 4.952565 5.661665 37 H 8.608525 6.547886 6.811063 6.305427 7.047639 38 H 10.071953 8.327713 8.545720 8.269225 8.869951 39 H 8.615312 7.278246 6.938598 7.076341 7.229098 40 H 6.857397 5.149308 4.634080 4.619149 4.804678 41 H 4.031823 3.830089 2.733258 3.865106 3.816627 42 H 5.526361 6.123269 5.431144 6.168449 6.055143 43 H 5.001471 5.062518 4.689728 5.088633 5.345506 44 H 2.721163 1.089682 2.184854 2.813636 4.225605 45 H 3.297891 1.089290 2.176761 2.737411 4.183105 46 H 6.078156 4.222279 2.783731 2.169243 1.091266 47 H 6.848164 4.710950 3.512017 2.171325 1.091859 48 H 5.883820 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228449 1.363597 0.000000 19 C 7.737694 6.605568 5.699797 0.000000 20 C 3.598304 2.533178 1.473584 4.226290 0.000000 21 C 4.717635 3.027194 2.500960 3.716559 1.399087 22 C 5.973101 4.402257 3.771760 2.452006 2.418986 23 C 6.320180 5.196430 4.265792 1.434014 2.792276 24 C 5.542292 4.933602 3.763180 2.452214 2.418908 25 C 4.160895 3.753903 2.487134 3.717497 1.398299 26 C 3.869698 6.254488 5.762260 10.289553 6.767929 27 C 4.877449 7.243610 6.562398 10.531977 7.378790 28 C 6.126999 8.530923 7.911055 11.867741 8.756132 29 C 6.576007 8.989276 8.554293 12.911499 9.549891 30 C 5.870042 8.218763 7.962999 12.723873 9.093440 31 C 4.531300 6.861291 6.611914 11.480048 7.764789 32 H 6.783731 7.981334 7.079353 8.876221 7.159792 33 H 5.740076 7.647957 7.230400 11.273060 8.084899 34 H 2.442198 4.191659 3.177054 7.095482 3.782123 35 H 2.120321 4.266942 4.331941 9.798162 5.703132 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820341 2.742064 2.723901 4.581658 2.158266 38 H 6.858931 5.066274 4.644224 2.672821 3.401479 39 H 6.184364 5.870695 4.631904 2.673274 3.401474 40 H 3.784257 4.022116 2.686754 4.590301 2.148011 41 H 4.899969 7.146127 6.291433 9.776898 6.921505 42 H 7.639190 10.054559 9.629842 13.929534 10.619721 43 H 6.510719 8.774871 8.659406 13.612231 9.864803 44 H 3.388129 5.161116 5.010906 9.859609 6.123400 45 H 2.569089 3.955616 3.546947 8.106533 4.479182 46 H 2.769365 4.791842 4.198435 8.597375 5.102318 47 H 2.685188 4.464834 4.392075 9.447428 5.587852 48 H 3.436919 5.698814 5.407275 10.257815 6.537344 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032431 9.071580 9.026776 7.926104 6.719293 27 C 8.703348 9.610455 9.367402 8.153320 7.070769 28 C 10.083455 10.991908 10.726408 9.491406 8.431872 29 C 10.839695 11.847102 11.707868 10.528269 9.388215 30 C 10.316909 11.423190 11.445982 10.361319 9.133624 31 C 8.963311 10.092333 10.174543 9.141096 7.882787 32 H 7.927794 8.366147 8.089296 7.331375 6.835778 33 H 9.088202 10.046052 10.105957 9.215001 8.166633 34 H 5.106437 5.996928 5.840256 4.727576 3.540138 35 H 6.797107 8.065535 8.393973 7.543044 6.170789 36 H 2.929185 4.246251 5.260322 5.271194 4.275172 37 H 1.083886 2.131788 3.383469 3.867860 3.396912 38 H 2.144922 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264984 9.057847 8.683179 7.416193 6.434535 42 H 11.916431 12.913111 12.745517 11.545502 10.426885 43 H 11.040941 12.199305 12.305695 11.267734 10.007555 44 H 7.077491 8.229731 8.540623 7.772348 6.543758 45 H 5.410130 6.503482 6.798430 6.086472 4.904918 46 H 6.455429 7.445038 7.325327 6.172222 4.940630 47 H 6.782298 7.941041 8.096764 7.135131 5.821183 48 H 7.837378 8.942413 8.944965 7.837992 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374721 2.713628 2.389415 1.382153 32 H 5.628156 5.615785 6.433702 7.193949 7.204565 33 H 3.163627 3.684569 4.089220 4.080362 3.605693 34 H 3.200499 3.617211 4.999593 5.880558 5.636223 35 H 2.762429 4.037160 4.988915 5.045922 4.093914 36 H 7.308998 8.319242 9.601314 10.029620 9.215264 37 H 8.331997 9.143360 10.509196 11.151493 10.504561 38 H 10.046913 10.631523 12.014714 12.839864 12.369471 39 H 8.150154 8.193453 9.479067 10.608532 10.582941 40 H 5.905564 6.140422 7.479508 8.485574 8.323429 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739247 3.987096 4.919343 4.974361 4.039233 45 H 3.460955 4.488624 5.708051 6.128963 5.423105 46 H 3.319657 3.649153 4.728178 5.434021 5.217843 47 H 4.008034 4.724400 5.634191 5.957526 5.405625 48 H 2.672064 3.194737 3.927609 4.237052 3.851068 31 32 33 34 35 31 C 0.000000 32 H 6.469306 0.000000 33 H 3.109194 4.161249 0.000000 34 H 4.434734 5.019568 4.977617 0.000000 35 H 2.827616 7.126661 4.781713 3.484908 0.000000 36 H 7.860483 8.791924 8.575389 5.232242 5.211301 37 H 9.129101 8.388979 9.262244 5.634284 6.806502 38 H 11.023211 9.118818 10.880984 7.019163 8.931714 39 H 9.438471 7.377974 9.491060 5.013328 8.081841 40 H 7.131118 6.475337 7.588274 2.757573 5.632765 41 H 3.363394 5.280680 4.246761 3.182436 4.521076 42 H 3.383813 7.972682 4.844720 6.933307 6.052137 43 H 2.132467 7.990521 4.104382 6.554245 4.562395 44 H 2.799286 5.158585 2.679451 3.644361 2.562160 45 H 4.098635 4.601363 3.784778 2.558879 3.028512 46 H 4.242479 7.413632 6.257026 2.654913 3.060089 47 H 4.429261 8.595245 6.840427 3.883523 2.514430 48 H 3.070034 7.888261 5.749677 3.755779 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316910 0.000000 38 H 4.708624 2.456094 0.000000 39 H 6.282640 4.951591 4.297980 0.000000 40 H 4.744306 4.292191 4.950894 2.470331 0.000000 41 H 8.222078 8.816273 10.101271 7.353685 5.458222 42 H 11.090897 12.233756 13.911056 11.584781 9.504001 43 H 9.722478 11.144754 13.113701 11.542213 9.239771 44 H 6.056791 7.088090 9.033716 8.287116 6.107741 45 H 4.864100 5.513268 7.319438 6.656333 4.598384 46 H 5.799432 6.885698 8.469063 6.399450 4.061803 47 H 5.351827 6.962851 8.869231 7.554802 5.163933 48 H 6.691983 8.110933 9.929688 8.105660 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477819 5.973441 4.512987 0.000000 45 H 4.571463 7.186709 6.069035 1.770218 0.000000 46 H 3.490837 6.387818 6.051260 4.763347 4.411027 47 H 4.893580 6.870725 5.983907 4.909976 4.828812 48 H 3.557775 5.132185 4.545764 4.418205 4.744743 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724509 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592449648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000009 -0.000014 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2949 2791. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 0.000000696 0.000000200 2 9 0.000000369 0.000001019 0.000000600 3 9 -0.000000398 0.000000483 0.000000022 4 8 -0.000000117 0.000000030 -0.000000035 5 7 0.000000697 0.000000087 0.000000149 6 7 0.000000490 -0.000000385 0.000000429 7 7 0.000000744 -0.000000460 0.000000369 8 7 -0.000000082 -0.000000252 0.000000254 9 7 -0.000000584 -0.000001987 -0.000001175 10 6 0.000000968 -0.000000903 0.000000395 11 6 0.000001033 -0.000000171 0.000000580 12 6 0.000000440 0.000000024 0.000000380 13 6 0.000000183 0.000000516 0.000000186 14 6 -0.000000206 0.000000402 0.000000085 15 6 -0.000000425 0.000000849 -0.000000072 16 6 -0.000000250 0.000000483 0.000000280 17 6 -0.000000063 0.000000257 0.000000026 18 6 0.000000039 0.000000017 -0.000000710 19 6 -0.000000165 -0.000001838 -0.000000683 20 6 -0.000000252 -0.000000535 -0.000000207 21 6 -0.000000150 -0.000000604 -0.000000544 22 6 -0.000000187 -0.000001050 -0.000000515 23 6 -0.000000454 -0.000001258 -0.000000760 24 6 -0.000000518 -0.000001115 -0.000000879 25 6 -0.000000486 -0.000000763 -0.000000549 26 6 -0.000000036 0.000000471 0.000000311 27 6 0.000000017 0.000000371 -0.000000092 28 6 -0.000000067 0.000000564 0.000000117 29 6 -0.000000029 0.000000960 0.000000376 30 6 0.000000257 0.000001087 0.000000414 31 6 -0.000000031 0.000001024 0.000000538 32 1 0.000000963 -0.000001015 0.000000252 33 1 0.000000904 0.000000165 0.000000679 34 1 -0.000000207 -0.000000138 -0.000000152 35 1 -0.000000094 0.000000918 0.000000257 36 1 -0.000000048 0.000000180 0.000000027 37 1 0.000000043 -0.000000500 -0.000000180 38 1 -0.000000068 -0.000001210 -0.000000455 39 1 -0.000000608 -0.000001336 -0.000000879 40 1 -0.000000543 -0.000000595 -0.000000529 41 1 -0.000000239 0.000000129 -0.000000115 42 1 -0.000000019 0.000001094 0.000000424 43 1 0.000000289 0.000001365 0.000000707 44 1 0.000000555 0.000000466 0.000000560 45 1 0.000000536 -0.000000027 0.000000351 46 1 -0.000000729 0.000000530 -0.000000291 47 1 -0.000000737 0.000000961 -0.000000100 48 1 -0.000000567 0.000000991 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000090 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= 4.96D-11 DEPred=-1.67D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.66289432D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28345 0.71655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 -0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 0.00000 -0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -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 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.082037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977900 7.926393 6.673197 2 9 0 -1.990493 10.818705 2.821779 3 9 0 2.366474 9.377827 -0.055852 4 8 0 1.084616 8.418766 4.468681 5 7 0 1.126041 11.196757 5.089680 6 7 0 2.141890 10.917879 5.937892 7 7 0 2.704287 12.620386 4.567914 8 7 0 -0.492101 7.381583 6.489923 9 7 0 3.768876 4.254817 11.990769 10 6 0 3.060139 11.794823 5.586264 11 6 0 1.482618 12.211062 4.283794 12 6 0 -0.101931 10.427909 5.115424 13 6 0 -0.055165 9.191383 4.179111 14 6 0 -1.350971 8.338845 4.373506 15 6 0 -1.368181 7.117346 3.443814 16 6 0 -1.477979 7.879384 5.803046 17 6 0 -2.193727 7.228944 8.033971 18 6 0 -0.874377 7.013031 7.765463 19 6 0 2.985229 4.722773 11.279129 20 6 0 0.121151 6.430269 8.682393 21 6 0 -0.114502 6.371651 10.060245 22 6 0 0.818097 5.810329 10.914306 23 6 0 2.013884 5.302257 10.397607 24 6 0 2.264570 5.362543 9.024201 25 6 0 1.322743 5.923038 8.178276 26 6 0 0.069153 9.649632 2.729423 27 6 0 1.178325 9.295782 1.965421 28 6 0 1.282397 9.735484 0.657628 29 6 0 0.319151 10.525756 0.057535 30 6 0 -0.792649 10.886046 0.808279 31 6 0 -0.894019 10.445768 2.114505 32 1 0 4.017950 11.846018 6.084893 33 1 0 0.829184 12.615851 3.524595 34 1 0 0.914572 7.975107 5.322572 35 1 0 -2.207734 8.974014 4.140216 36 1 0 -2.743984 7.003216 8.934593 37 1 0 -1.027674 6.782380 10.475249 38 1 0 0.628691 5.770972 11.980542 39 1 0 3.191999 4.968542 8.625219 40 1 0 1.511690 5.964485 7.112871 41 1 0 1.953721 8.678733 2.398025 42 1 0 0.439315 10.848519 -0.969357 43 1 0 -1.581452 11.502800 0.394756 44 1 0 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6.332032 9.531965 4.987434 5.952584 18 C 2.540095 6.337892 8.790242 4.084424 5.353976 19 C 8.187594 11.551838 12.269237 7.978402 9.147586 20 C 3.984893 7.619987 9.491391 4.757915 6.052835 21 C 4.699826 8.700058 10.841022 6.074056 7.037551 22 C 6.072423 9.922751 11.639110 6.958524 7.939440 23 C 6.758344 10.191143 11.225390 6.762272 7.981697 24 C 6.291584 9.292217 9.928759 5.611199 7.128448 25 C 4.977371 7.977289 8.990317 4.477327 6.114755 26 C 5.273277 2.370106 3.620679 2.360342 3.013539 27 C 6.427487 3.618570 2.346055 2.654100 3.657518 28 C 7.590126 4.070470 1.346178 4.036952 4.669352 29 C 7.835447 3.614045 2.349921 4.948085 5.140408 30 C 6.923304 2.343832 3.605760 4.796888 4.701946 31 C 5.609946 1.357046 4.059773 3.683188 3.673730 32 H 8.040615 6.914092 6.821151 4.791936 3.126520 33 H 6.811652 3.416762 5.066326 4.309532 2.133411 34 H 4.120425 4.772779 5.744832 0.977179 3.236972 35 H 2.847220 2.277795 6.220404 3.354960 4.117781 36 H 2.453749 7.245150 10.610545 6.050317 6.880861 37 H 4.423544 8.706006 11.364887 6.574069 7.289004 38 H 6.769139 10.780662 12.684797 7.977891 8.784674 39 H 7.115260 9.734606 9.771606 5.798441 7.453784 40 H 4.919229 7.364931 7.985747 3.632854 5.623051 41 H 6.569931 4.507313 2.584688 2.260650 3.777632 42 H 8.867063 4.503062 2.590631 5.991023 6.107764 43 H 7.359319 2.554553 4.506071 5.763336 5.428305 44 H 4.184255 2.295578 6.143232 3.359159 2.073841 45 H 3.537564 3.824178 6.767018 2.722670 2.043852 46 H 4.194038 4.642670 5.468900 2.622215 5.180118 47 H 3.433925 4.388666 6.570141 3.939313 5.960978 48 H 4.592900 3.472681 4.882116 3.366122 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430869 0.000000 9 N 9.147721 11.234540 7.628362 0.000000 10 C 1.317518 1.358390 5.736872 9.918250 0.000000 11 C 2.200682 1.319373 5.664838 11.310450 2.087643 12 C 2.439520 3.602997 3.364756 10.018012 3.476900 13 C 3.301689 4.418576 2.967514 10.000749 4.296871 14 C 4.615062 5.900383 2.476535 10.045637 5.733451 15 C 5.743263 6.937726 3.180584 10.374674 6.788144 16 C 4.728011 6.441584 1.300600 8.885656 5.997680 17 C 6.066248 8.066706 2.302805 7.749472 7.378457 18 C 5.261723 7.380623 1.381654 6.857168 6.564668 19 C 8.223100 10.367817 6.488266 1.157375 9.078999 20 C 5.635097 7.868868 2.467388 5.383664 6.855808 21 C 6.538600 8.783961 3.729577 4.825820 7.713990 22 C 7.252875 9.497962 4.874487 3.505066 8.320394 23 C 7.172214 9.381737 5.086605 2.591389 8.148440 24 C 6.356266 8.528080 4.254212 3.505784 7.336659 25 C 5.535229 7.732907 2.876030 4.827176 6.649431 26 C 4.024793 4.375998 4.427235 11.338629 4.659332 27 C 4.397748 4.489380 5.188989 11.516505 4.785075 28 C 5.478866 5.063079 6.534934 12.832006 5.629627 29 C 6.168852 5.515421 7.205523 13.915005 6.300031 30 C 5.909776 5.419534 6.682265 13.777837 6.204755 31 C 4.904887 4.867852 5.356776 12.554324 5.432165 32 H 2.098250 2.150949 6.358915 9.621213 1.081043 33 H 3.229598 2.145821 6.159264 12.256622 3.146701 34 H 3.247281 5.034998 1.921902 8.151838 4.388988 35 H 5.092099 6.132447 3.316679 10.937179 6.148049 36 H 6.940935 8.961259 3.345228 7.701380 8.237636 37 H 6.909132 9.105299 4.065551 5.629588 8.107834 38 H 8.080473 10.303865 5.830707 3.487060 9.115126 39 H 6.612040 8.674694 4.894370 3.488426 7.473336 40 H 5.129702 7.224965 2.532076 5.640190 6.222625 41 H 4.192832 4.561622 4.940473 10.718514 4.593370 42 H 7.114327 6.239470 8.278166 14.917364 7.123228 43 H 6.703116 6.085377 7.437888 14.684236 6.970036 44 H 3.265679 3.955728 4.074279 10.945426 4.121023 45 H 2.526190 4.182536 2.756082 9.189886 3.750484 46 H 5.640555 6.967689 3.005597 9.657237 6.670427 47 H 6.641358 7.925736 3.474157 10.553580 7.747656 48 H 6.090936 6.952289 4.187153 11.338888 6.994976 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390310 1.551730 0.000000 14 C 4.799098 2.544549 1.563242 0.000000 15 C 5.897335 3.918864 2.562479 1.535149 0.000000 16 C 5.462298 2.976795 2.526442 1.506924 2.481680 17 C 7.238842 4.809043 4.825408 3.916774 4.665139 18 C 6.685580 4.390988 4.275307 3.672914 4.351020 19 C 10.356979 8.948206 8.923157 8.919991 9.277840 20 C 7.390456 5.362290 5.285299 4.937237 5.489344 21 C 8.367610 6.395673 6.522434 6.143102 6.775318 22 C 9.239841 7.469640 7.586631 7.340321 7.892804 23 C 9.240808 7.658357 7.620758 7.538760 7.942804 24 C 8.365711 6.821788 6.596672 6.599960 6.885995 25 C 7.398094 5.630685 5.345468 5.240338 5.575175 26 C 3.312835 2.515549 1.525464 2.537307 2.998126 27 C 3.737153 3.583754 2.536300 3.621042 3.662775 28 C 4.395185 4.718873 3.806042 4.763715 4.652208 29 C 4.696294 5.076330 4.348339 5.118544 5.092272 30 C 4.360242 4.386169 3.844252 4.417103 4.634693 31 C 3.670215 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222008 6.637351 7.638458 33 H 1.080377 2.860910 3.596866 4.875091 5.921866 34 H 4.398301 2.663160 1.930601 2.483087 3.078384 35 H 4.910987 2.738475 2.163866 1.091745 2.153379 36 H 8.161848 5.770183 5.884933 4.952566 5.661671 37 H 8.608500 6.547870 6.811052 6.305424 7.047639 38 H 10.071936 8.327708 8.545713 8.269222 8.869946 39 H 8.615338 7.278277 6.938612 7.076340 7.229077 40 H 6.857423 5.149342 4.634097 4.619149 4.804657 41 H 4.031800 3.830089 2.733258 3.865106 3.816626 42 H 5.526355 6.123269 5.431144 6.168449 6.055143 43 H 5.001478 5.062518 4.689727 5.088633 5.345507 44 H 2.721170 1.089682 2.184854 2.813640 4.225608 45 H 3.297894 1.089290 2.176761 2.737410 4.183103 46 H 6.078144 4.222279 2.783732 2.169244 1.091266 47 H 6.848159 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598304 2.533178 1.473584 4.226289 0.000000 21 C 4.717634 3.027195 2.500960 3.716559 1.399087 22 C 5.973100 4.402259 3.771760 2.452006 2.418986 23 C 6.320180 5.196430 4.265791 1.434014 2.792276 24 C 5.542292 4.933601 3.763179 2.452214 2.418908 25 C 4.160895 3.753901 2.487134 3.717497 1.398299 26 C 3.869697 6.254485 5.762258 10.289553 6.767929 27 C 4.877449 7.243608 6.562395 10.531974 7.378787 28 C 6.126999 8.530921 7.911052 11.867737 8.756129 29 C 6.576006 8.989274 8.554292 12.911497 9.549890 30 C 5.870042 8.218761 7.962998 12.723875 9.093440 31 C 4.531300 6.861288 6.611914 11.480051 7.764790 32 H 6.783720 7.981304 7.079333 8.876217 7.159776 33 H 5.740075 7.647956 7.230400 11.273066 8.084901 34 H 2.442196 4.191654 3.177050 7.095482 3.782121 35 H 2.120322 4.266942 4.331941 9.798163 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742068 2.723901 4.581658 2.158266 38 H 6.858930 5.066276 4.644224 2.672821 3.401479 39 H 6.184364 5.870693 4.631904 2.673274 3.401474 40 H 3.784257 4.022113 2.686753 4.590301 2.148011 41 H 4.899969 7.146124 6.291430 9.776892 6.921501 42 H 7.639190 10.054558 9.629841 13.929531 10.619719 43 H 6.510718 8.774869 8.659406 13.612234 9.864804 44 H 3.388133 5.161114 5.010912 9.859626 6.123411 45 H 2.569086 3.955605 3.546949 8.106552 4.479192 46 H 2.769365 4.791845 4.198429 8.597356 5.102307 47 H 2.685189 4.464841 4.392072 9.447412 5.587843 48 H 3.436919 5.698817 5.407271 10.257801 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032424 9.071575 9.026776 7.926110 6.719300 27 C 8.703340 9.610447 9.367399 8.153323 7.070773 28 C 10.083447 10.991899 10.726404 9.491407 8.431875 29 C 10.839689 11.847095 11.707867 10.528272 9.388218 30 C 10.316904 11.423186 11.445983 10.361324 9.133629 31 C 8.963306 10.092330 10.174545 9.141103 7.882794 32 H 7.927754 8.366112 8.089289 7.331393 6.835794 33 H 9.088196 10.046048 10.105962 9.215014 8.166645 34 H 5.106428 5.996921 5.840256 4.727583 3.540146 35 H 6.797107 8.065535 8.393974 7.543046 6.170790 36 H 2.929188 4.246253 5.260321 5.271191 4.275169 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403361 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145912 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264973 9.057837 8.683174 7.416195 6.434538 42 H 11.916424 12.913104 12.745514 11.545505 10.426888 43 H 11.040938 12.199303 12.305698 11.267740 10.007561 44 H 7.077492 8.229737 8.540639 7.772373 6.543782 45 H 5.410127 6.503485 6.798447 6.086501 4.904946 46 H 6.455421 7.445027 7.325310 6.172200 4.940609 47 H 6.782296 7.941036 8.096750 7.135109 5.821162 48 H 7.837373 8.942405 8.944952 7.837976 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628169 5.615802 6.433724 7.193974 7.204586 33 H 3.163605 3.684533 4.089183 4.080335 3.605681 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762428 4.037160 4.988914 5.045922 4.093914 36 H 7.308994 8.319239 9.601312 10.029619 9.215262 37 H 8.331986 9.143347 10.509183 11.151482 10.504552 38 H 10.046905 10.631512 12.014702 12.839855 12.369464 39 H 8.150165 8.193461 9.479073 10.608539 10.582950 40 H 5.905577 6.140433 7.479517 8.485583 8.323438 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739245 3.987094 4.919340 4.974358 4.039230 45 H 3.460954 4.488625 5.708051 6.128962 5.423104 46 H 3.319658 3.649154 4.728179 5.434023 5.217845 47 H 4.008033 4.724399 5.634190 5.957526 5.405626 48 H 2.672063 3.194736 3.927608 4.237052 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469321 0.000000 33 H 3.109187 4.161249 0.000000 34 H 4.434734 5.019566 4.977601 0.000000 35 H 2.827616 7.126662 4.781719 3.484907 0.000000 36 H 7.860480 8.791887 8.575389 5.232237 5.211302 37 H 9.129092 8.388920 9.262230 5.634269 6.806500 38 H 11.023205 9.118769 10.880975 7.019153 8.931714 39 H 9.438482 7.378017 9.491080 5.013341 8.081843 40 H 7.131129 6.475378 7.588295 2.757594 5.632767 41 H 3.363394 5.280694 4.246721 3.182435 4.521076 42 H 3.383813 7.972708 4.844694 6.933306 6.052137 43 H 2.132467 7.990543 4.104381 6.554245 4.562395 44 H 2.799284 5.158585 2.679464 3.644365 2.562165 45 H 4.098634 4.601357 3.784784 2.558884 3.028510 46 H 4.242481 7.413631 6.257008 2.654907 3.060089 47 H 4.429261 8.595243 6.840420 3.883518 2.514430 48 H 3.070035 7.888266 5.749663 3.755773 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316918 0.000000 38 H 4.708627 2.456094 0.000000 39 H 6.282636 4.951591 4.297980 0.000000 40 H 4.744301 4.292191 4.950894 2.470332 0.000000 41 H 8.222075 8.816258 10.101258 7.353692 5.458233 42 H 11.090896 12.233746 13.911047 11.584787 9.504009 43 H 9.722477 11.144746 13.113696 11.542222 9.239780 44 H 6.056787 7.088081 9.033716 8.287149 6.107773 45 H 4.864087 5.513252 7.319435 6.656371 4.598423 46 H 5.799436 6.885695 8.469054 6.399423 4.061775 47 H 5.351837 6.962857 8.869229 7.554774 5.163904 48 H 6.691988 8.110932 9.929682 8.105640 5.719820 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477818 5.973437 4.512984 0.000000 45 H 4.571464 7.186709 6.069033 1.770218 0.000000 46 H 3.490837 6.387820 6.051262 4.763350 4.411027 47 H 4.893579 6.870725 5.983908 4.909980 4.828811 48 H 3.557773 5.132186 4.545766 4.418207 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724509 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595090018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2072 699. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000065 0.000000583 0.000000195 2 9 0.000000353 0.000001048 0.000000620 3 9 -0.000000340 0.000000455 -0.000000023 4 8 -0.000000123 0.000000007 -0.000000068 5 7 0.000000672 -0.000000081 0.000000294 6 7 0.000000726 -0.000000595 0.000000272 7 7 0.000000784 -0.000000470 0.000000496 8 7 -0.000000074 0.000000008 -0.000000153 9 7 -0.000000637 -0.000001928 -0.000001216 10 6 0.000000860 -0.000000769 0.000000319 11 6 0.000000969 0.000000023 0.000000560 12 6 0.000000419 0.000000128 0.000000371 13 6 0.000000084 0.000000304 0.000000153 14 6 -0.000000151 0.000000590 0.000000186 15 6 -0.000000523 0.000000824 -0.000000063 16 6 -0.000000353 0.000000490 0.000000039 17 6 -0.000000147 0.000000240 -0.000000002 18 6 -0.000000187 -0.000000130 -0.000000112 19 6 0.000000019 -0.000001976 -0.000000514 20 6 -0.000000215 -0.000000525 -0.000000279 21 6 -0.000000158 -0.000000681 -0.000000414 22 6 -0.000000398 -0.000001000 -0.000000481 23 6 -0.000000476 -0.000001225 -0.000000854 24 6 -0.000000443 -0.000001084 -0.000000947 25 6 -0.000000443 -0.000000701 -0.000000571 26 6 -0.000000005 0.000000567 0.000000216 27 6 -0.000000115 0.000000380 0.000000033 28 6 -0.000000077 0.000000565 0.000000102 29 6 -0.000000028 0.000000969 0.000000357 30 6 0.000000172 0.000001104 0.000000537 31 6 0.000000151 0.000000933 0.000000456 32 1 0.000000931 -0.000001067 0.000000228 33 1 0.000000869 0.000000204 0.000000708 34 1 -0.000000166 -0.000000125 -0.000000157 35 1 -0.000000010 0.000000883 0.000000295 36 1 -0.000000046 0.000000177 0.000000015 37 1 0.000000039 -0.000000569 -0.000000187 38 1 -0.000000082 -0.000001262 -0.000000462 39 1 -0.000000568 -0.000001281 -0.000000874 40 1 -0.000000496 -0.000000569 -0.000000551 41 1 -0.000000251 0.000000114 -0.000000123 42 1 -0.000000004 0.000001101 0.000000396 43 1 0.000000299 0.000001386 0.000000708 44 1 0.000000583 0.000000449 0.000000567 45 1 0.000000486 0.000000014 0.000000360 46 1 -0.000000699 0.000000529 -0.000000284 47 1 -0.000000698 0.000000982 -0.000000108 48 1 -0.000000570 0.000000982 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000057 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= -6.91D-11 DEPred=-4.08D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.08542541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67862 0.32138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 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-0.00000 0.00000 -0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12662 D102 0.01483 -0.00000 -0.00000 -0.00000 -0.00000 0.01483 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.938719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977902 7.926389 6.673196 2 9 0 -1.990490 10.818709 2.821782 3 9 0 2.366471 9.377823 -0.055855 4 8 0 1.084615 8.418762 4.468679 5 7 0 1.126045 11.196755 5.089678 6 7 0 2.141898 10.917873 5.937885 7 7 0 2.704288 12.620388 4.567912 8 7 0 -0.492102 7.381584 6.489923 9 7 0 3.768876 4.254824 11.990773 10 6 0 3.060145 11.794819 5.586257 11 6 0 1.482618 12.211064 4.283797 12 6 0 -0.101927 10.427907 5.115425 13 6 0 -0.055164 9.191381 4.179111 14 6 0 -1.350972 8.338846 4.373506 15 6 0 -1.368184 7.117348 3.443814 16 6 0 -1.477979 7.879384 5.803046 17 6 0 -2.193728 7.228940 8.033969 18 6 0 -0.874378 7.013029 7.765463 19 6 0 2.985229 4.722777 11.279132 20 6 0 0.121150 6.430269 8.682393 21 6 0 -0.114508 6.371642 10.060244 22 6 0 0.818091 5.810322 10.914306 23 6 0 2.013883 5.302260 10.397609 24 6 0 2.264574 5.362555 9.024204 25 6 0 1.322747 5.923048 8.178279 26 6 0 0.069154 9.649632 2.729423 27 6 0 1.178324 9.295779 1.965419 28 6 0 1.282396 9.735482 0.657627 29 6 0 0.319150 10.525756 0.057535 30 6 0 -0.792648 10.886049 0.808281 31 6 0 -0.894018 10.445770 2.114507 32 1 0 4.017958 11.846012 6.084881 33 1 0 0.829180 12.615857 3.524603 34 1 0 0.914572 7.975105 5.322571 35 1 0 -2.207733 8.974017 4.140217 36 1 0 -2.743987 7.003211 8.934591 37 1 0 -1.027684 6.782363 10.475247 38 1 0 0.628681 5.770958 11.980541 39 1 0 3.192008 4.968562 8.625224 40 1 0 1.511698 5.964502 7.112875 41 1 0 1.953719 8.678729 2.398023 42 1 0 0.439313 10.848519 -0.969356 43 1 0 -1.581451 11.502804 0.394759 44 1 0 -0.929527 11.081271 4.840469 45 1 0 -0.240696 10.104580 6.146325 46 1 0 -0.485634 6.499241 3.616762 47 1 0 -2.258791 6.512968 3.627390 48 1 0 -1.376638 7.427145 2.397518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916694 0.000000 3 F 8.714878 5.416646 0.000000 4 O 4.648265 4.234180 4.799412 0.000000 5 N 5.481350 3.872862 5.596756 2.846858 0.000000 6 N 5.975116 5.176539 6.192503 3.085769 1.352474 7 N 7.665058 5.323153 5.657523 4.504092 2.188566 8 N 2.551392 5.245403 7.416442 2.765358 4.374313 9 N 9.342164 12.661962 13.165603 9.006972 10.139037 10 C 7.252875 5.839865 6.177093 4.068102 2.084469 11 C 6.630528 4.017290 5.257473 3.817610 1.343656 12 C 4.117702 2.996697 5.825616 2.421328 1.449036 13 C 4.045128 2.869847 4.882008 1.407085 2.499182 14 C 2.847032 2.994420 5.875210 2.438756 3.849177 15 C 3.697925 3.804505 5.595094 2.959772 5.056838 16 C 1.734686 4.217847 7.166020 2.939108 4.277241 17 C 1.718449 6.332033 9.531966 4.987435 5.952588 18 C 2.540095 6.337892 8.790242 4.084425 5.353978 19 C 8.187595 11.551836 12.269239 7.978402 9.147584 20 C 3.984893 7.619986 9.491392 4.757916 6.052835 21 C 4.699825 8.700059 10.841025 6.074059 7.037557 22 C 6.072423 9.922752 11.639114 6.958527 7.939445 23 C 6.758345 10.191141 11.225392 6.762273 7.981695 24 C 6.291585 9.292213 9.928758 5.611195 7.128439 25 C 4.977372 7.977285 8.990316 4.477323 6.114747 26 C 5.273277 2.370106 3.620679 2.360342 3.013538 27 C 6.427488 3.618570 2.346055 2.654101 3.657518 28 C 7.590126 4.070470 1.346178 4.036953 4.669352 29 C 7.835447 3.614045 2.349921 4.948085 5.140407 30 C 6.923304 2.343832 3.605760 4.796888 4.701945 31 C 5.609947 1.357046 4.059773 3.683188 3.673728 32 H 8.040623 6.914088 6.821144 4.791936 3.126520 33 H 6.811653 3.416758 5.066340 4.309540 2.133411 34 H 4.120426 4.772778 5.744832 0.977179 3.236972 35 H 2.847221 2.277795 6.220403 3.354960 4.117781 36 H 2.453749 7.245151 10.610545 6.050318 6.880866 37 H 4.423543 8.706009 11.364893 6.574075 7.289016 38 H 6.769139 10.780664 12.684803 7.977896 8.784682 39 H 7.115261 9.734600 9.771603 5.798435 7.453769 40 H 4.919230 7.364925 7.985743 3.632845 5.623036 41 H 6.569932 4.507313 2.584688 2.260651 3.777633 42 H 8.867063 4.503062 2.590631 5.991023 6.107763 43 H 7.359320 2.554553 4.506071 5.763337 5.428302 44 H 4.184257 2.295578 6.143233 3.359159 2.073841 45 H 3.537570 3.824179 6.767018 2.722670 2.043852 46 H 4.194036 4.642670 5.468899 2.622214 5.180119 47 H 3.433920 4.388666 6.570140 3.939313 5.960978 48 H 4.592898 3.472681 4.882115 3.366122 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430871 0.000000 9 N 9.147718 11.234539 7.628362 0.000000 10 C 1.317518 1.358390 5.736873 9.918249 0.000000 11 C 2.200682 1.319373 5.664839 11.310448 2.087643 12 C 2.439520 3.602997 3.364753 10.018008 3.476900 13 C 3.301687 4.418577 2.967514 10.000748 4.296870 14 C 4.615062 5.900383 2.476536 10.045638 5.733451 15 C 5.743262 6.937728 3.180586 10.374678 6.788144 16 C 4.728013 6.441586 1.300600 8.885657 5.997683 17 C 6.066255 8.066711 2.302805 7.749472 7.378464 18 C 5.261727 7.380627 1.381654 6.857168 6.564672 19 C 8.223098 10.367817 6.488266 1.157375 9.078998 20 C 5.635099 7.868871 2.467388 5.383665 6.855811 21 C 6.538611 8.783970 3.729578 4.825820 7.714002 22 C 7.252883 9.497970 4.874488 3.505066 8.320404 23 C 7.172213 9.381738 5.086605 2.591389 8.148441 24 C 6.356255 8.528073 4.254212 3.505785 7.336650 25 C 5.535219 7.732901 2.876029 4.827177 6.649422 26 C 4.024789 4.375999 4.427235 11.338629 4.659330 27 C 4.397743 4.489383 5.188989 11.516506 4.785072 28 C 5.478860 5.063081 6.534934 12.832007 5.629623 29 C 6.168847 5.515421 7.205523 13.915005 6.300026 30 C 5.909772 5.419531 6.682265 13.777836 6.204750 31 C 4.904883 4.867850 5.356776 12.554323 5.432162 32 H 2.098250 2.150949 6.358917 9.621213 1.081043 33 H 3.229598 2.145821 6.159264 12.256620 3.146701 34 H 3.247279 5.035002 1.921903 8.151838 4.388989 35 H 5.092099 6.132446 3.316678 10.937179 6.148048 36 H 6.940943 8.961264 3.345228 7.701381 8.237645 37 H 6.909150 9.105314 4.065552 5.629588 8.107853 38 H 8.080487 10.303878 5.830708 3.487061 9.115141 39 H 6.612022 8.674681 4.894369 3.488427 7.473319 40 H 5.129683 7.224951 2.532075 5.640190 6.222608 41 H 4.192827 4.561628 4.940473 10.718516 4.593368 42 H 7.114322 6.239469 8.278166 14.917365 7.123223 43 H 6.703112 6.085373 7.437887 14.684235 6.970031 44 H 3.265680 3.955727 4.074276 10.945420 4.121023 45 H 2.526192 4.182536 2.756079 9.189880 3.750485 46 H 5.640554 6.967692 3.005599 9.657242 6.670428 47 H 6.641358 7.925737 3.474159 10.553585 7.747657 48 H 6.090933 6.952290 4.187154 11.338893 6.994975 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390312 1.551730 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897338 3.918864 2.562479 1.535149 0.000000 16 C 5.462299 2.976796 2.526442 1.506924 2.481680 17 C 7.238845 4.809045 4.825409 3.916774 4.665138 18 C 6.685581 4.390987 4.275307 3.672914 4.351020 19 C 10.356978 8.948202 8.923156 8.919992 9.277844 20 C 7.390456 5.362288 5.285299 4.937238 5.489345 21 C 8.367616 6.395676 6.522437 6.143103 6.775318 22 C 9.239846 7.469641 7.586633 7.340322 7.892805 23 C 9.240807 7.658353 7.620757 7.538760 7.942807 24 C 8.365704 6.821779 6.596668 6.599960 6.885999 25 C 7.398087 5.630676 5.345464 5.240338 5.575179 26 C 3.312838 2.515549 1.525465 2.537307 2.998126 27 C 3.737159 3.583754 2.536301 3.621042 3.662774 28 C 4.395191 4.718873 3.806042 4.763715 4.652208 29 C 4.696297 5.076331 4.348339 5.118544 5.092271 30 C 4.360242 4.386169 3.844252 4.417103 4.634693 31 C 3.670215 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222006 6.637351 7.638458 33 H 1.080377 2.860910 3.596871 4.875092 5.921870 34 H 4.398304 2.663159 1.930601 2.483087 3.078385 35 H 4.910986 2.738475 2.163866 1.091745 2.153379 36 H 8.161851 5.770186 5.884934 4.952565 5.661669 37 H 8.608511 6.547878 6.811057 6.305425 7.047638 38 H 10.071944 8.327712 8.545716 8.269223 8.869947 39 H 8.615326 7.278265 6.938606 7.076339 7.229083 40 H 6.857410 5.149328 4.634089 4.619148 4.804663 41 H 4.031808 3.830089 2.733258 3.865105 3.816626 42 H 5.526358 6.123269 5.431144 6.168449 6.055143 43 H 5.001476 5.062518 4.689727 5.088633 5.345507 44 H 2.721168 1.089682 2.184854 2.813639 4.225607 45 H 3.297894 1.089290 2.176761 2.737410 4.183104 46 H 6.078148 4.222279 2.783732 2.169244 1.091266 47 H 6.848161 4.710950 3.512017 2.171325 1.091859 48 H 5.883815 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737694 6.605568 5.699798 0.000000 20 C 3.598304 2.533178 1.473584 4.226290 0.000000 21 C 4.717634 3.027194 2.500960 3.716560 1.399087 22 C 5.973101 4.402258 3.771760 2.452007 2.418986 23 C 6.320180 5.196430 4.265792 1.434014 2.792276 24 C 5.542291 4.933601 3.763179 2.452215 2.418908 25 C 4.160895 3.753902 2.487134 3.717497 1.398299 26 C 3.869698 6.254486 5.762258 10.289553 6.767929 27 C 4.877449 7.243608 6.562396 10.531975 7.378788 28 C 6.126999 8.530921 7.911053 11.867738 8.756129 29 C 6.576006 8.989275 8.554292 12.911498 9.549890 30 C 5.870042 8.218761 7.962998 12.723874 9.093440 31 C 4.531300 6.861289 6.611914 11.480050 7.764789 32 H 6.783723 7.981312 7.079338 8.876217 7.159780 33 H 5.740076 7.647956 7.230400 11.273064 8.084900 34 H 2.442196 4.191655 3.177051 7.095482 3.782121 35 H 2.120322 4.266942 4.331941 9.798163 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820340 2.742066 2.723901 4.581659 2.158266 38 H 6.858930 5.066275 4.644224 2.672822 3.401479 39 H 6.184364 5.870694 4.631904 2.673274 3.401474 40 H 3.784256 4.022114 2.686753 4.590302 2.148011 41 H 4.899969 7.146125 6.291431 9.776894 6.921502 42 H 7.639189 10.054558 9.629841 13.929532 10.619719 43 H 6.510718 8.774869 8.659406 13.612233 9.864804 44 H 3.388132 5.161115 5.010910 9.859621 6.123408 45 H 2.569087 3.955608 3.546949 8.106547 4.479189 46 H 2.769365 4.791844 4.198430 8.597361 5.102310 47 H 2.685189 4.464839 4.392073 9.447417 5.587845 48 H 3.436919 5.698816 5.407272 10.257805 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032427 9.071577 9.026776 7.926107 6.719297 27 C 8.703343 9.610450 9.367400 8.153321 7.070770 28 C 10.083450 10.991903 10.726406 9.491406 8.431873 29 C 10.839691 11.847098 11.707867 10.528270 9.388216 30 C 10.316906 11.423188 11.445982 10.361321 9.133626 31 C 8.963308 10.092332 10.174545 9.141099 7.882791 32 H 7.927768 8.366125 8.089290 7.331384 6.835786 33 H 9.088200 10.046051 10.105960 9.215008 8.166639 34 H 5.106431 5.996923 5.840256 4.727580 3.540142 35 H 6.797107 8.065535 8.393974 7.543045 6.170790 36 H 2.929186 4.246252 5.260321 5.271192 4.275171 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264977 9.057841 8.683175 7.416193 6.434536 42 H 11.916427 12.913107 12.745515 11.545503 10.426886 43 H 11.040939 12.199304 12.305697 11.267737 10.007558 44 H 7.077493 8.229737 8.540634 7.772364 6.543773 45 H 5.410130 6.503485 6.798442 6.086491 4.904936 46 H 6.455422 7.445029 7.325314 6.172206 4.940615 47 H 6.782295 7.941036 8.096754 7.135116 5.821169 48 H 7.837374 8.942406 8.944955 7.837980 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628165 5.615797 6.433718 7.193967 7.204580 33 H 3.163612 3.684545 4.089195 4.080344 3.605685 34 H 3.200498 3.617211 4.999593 5.880557 5.636223 35 H 2.762428 4.037160 4.988914 5.045922 4.093914 36 H 7.308995 8.319239 9.601312 10.029619 9.215262 37 H 8.331990 9.143352 10.509188 11.151487 10.504556 38 H 10.046909 10.631517 12.014707 12.839859 12.369468 39 H 8.150160 8.193457 9.479069 10.608535 10.582945 40 H 5.905571 6.140428 7.479512 8.485578 8.323433 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739246 3.987095 4.919341 4.974359 4.039231 45 H 3.460955 4.488625 5.708052 6.128963 5.423104 46 H 3.319658 3.649153 4.728178 5.434023 5.217845 47 H 4.008033 4.724399 5.634190 5.957526 5.405625 48 H 2.672063 3.194735 3.927608 4.237052 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469317 0.000000 33 H 3.109189 4.161249 0.000000 34 H 4.434734 5.019566 4.977606 0.000000 35 H 2.827615 7.126662 4.781718 3.484907 0.000000 36 H 7.860480 8.791898 8.575389 5.232238 5.211302 37 H 9.129096 8.388942 9.262238 5.634275 6.806502 38 H 11.023208 9.118787 10.880981 7.019157 8.931714 39 H 9.438477 7.377998 9.491070 5.013335 8.081842 40 H 7.131123 6.475359 7.588284 2.757584 5.632765 41 H 3.363394 5.280690 4.246734 3.182436 4.521076 42 H 3.383813 7.972701 4.844703 6.933306 6.052136 43 H 2.132467 7.990536 4.104382 6.554245 4.562395 44 H 2.799284 5.158585 2.679460 3.644364 2.562164 45 H 4.098634 4.601359 3.784782 2.558882 3.028511 46 H 4.242481 7.413631 6.257014 2.654908 3.060089 47 H 4.429261 8.595243 6.840423 3.883519 2.514430 48 H 3.070035 7.888264 5.749668 3.755774 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316914 0.000000 38 H 4.708625 2.456094 0.000000 39 H 6.282638 4.951591 4.297981 0.000000 40 H 4.744304 4.292191 4.950894 2.470332 0.000000 41 H 8.222075 8.816264 10.101263 7.353688 5.458227 42 H 11.090896 12.233750 13.911051 11.584783 9.504004 43 H 9.722477 11.144750 13.113699 11.542217 9.239775 44 H 6.056787 7.088086 9.033719 8.287136 6.107760 45 H 4.864091 5.513260 7.319438 6.656356 4.598408 46 H 5.799435 6.885694 8.469055 6.399431 4.061783 47 H 5.351834 6.962854 8.869228 7.554783 5.163914 48 H 6.691986 8.110931 9.929683 8.105645 5.719825 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477819 5.973438 4.512985 0.000000 45 H 4.571464 7.186709 6.069034 1.770219 0.000000 46 H 3.490837 6.387819 6.051262 4.763350 4.411027 47 H 4.893578 6.870724 5.983908 4.909979 4.828811 48 H 3.557772 5.132185 4.545766 4.418207 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724509 0.0654826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594275462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 857 39. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000666 0.000000198 2 9 0.000000326 0.000001049 0.000000617 3 9 -0.000000351 0.000000470 -0.000000007 4 8 -0.000000154 0.000000033 -0.000000080 5 7 0.000000635 -0.000000194 0.000000380 6 7 0.000000530 -0.000000434 0.000000254 7 7 0.000001012 -0.000000439 0.000000439 8 7 -0.000000218 -0.000000103 0.000000072 9 7 -0.000000451 -0.000002058 -0.000001052 10 6 0.000000874 -0.000000751 0.000000375 11 6 0.000000889 -0.000000166 0.000000557 12 6 0.000000485 0.000000193 0.000000407 13 6 0.000000129 0.000000388 0.000000146 14 6 -0.000000167 0.000000569 0.000000064 15 6 -0.000000511 0.000000792 -0.000000093 16 6 -0.000000164 0.000000435 0.000000103 17 6 -0.000000036 0.000000203 0.000000068 18 6 -0.000000064 -0.000000032 -0.000000410 19 6 -0.000000503 -0.000001648 -0.000000984 20 6 -0.000000249 -0.000000515 -0.000000327 21 6 -0.000000085 -0.000000678 -0.000000399 22 6 -0.000000100 -0.000001092 -0.000000519 23 6 -0.000000380 -0.000001297 -0.000000719 24 6 -0.000000502 -0.000001151 -0.000000701 25 6 -0.000000465 -0.000000732 -0.000000522 26 6 0.000000030 0.000000510 0.000000245 27 6 -0.000000127 0.000000407 0.000000038 28 6 -0.000000094 0.000000587 0.000000088 29 6 -0.000000003 0.000000949 0.000000378 30 6 0.000000188 0.000001099 0.000000473 31 6 0.000000151 0.000000915 0.000000483 32 1 0.000000908 -0.000001035 0.000000240 33 1 0.000000866 0.000000193 0.000000629 34 1 -0.000000159 -0.000000154 -0.000000142 35 1 -0.000000034 0.000000893 0.000000304 36 1 -0.000000071 0.000000187 0.000000028 37 1 0.000000031 -0.000000501 -0.000000166 38 1 -0.000000070 -0.000001203 -0.000000517 39 1 -0.000000632 -0.000001316 -0.000000885 40 1 -0.000000520 -0.000000611 -0.000000549 41 1 -0.000000247 0.000000127 -0.000000116 42 1 -0.000000012 0.000001100 0.000000402 43 1 0.000000283 0.000001377 0.000000699 44 1 0.000000596 0.000000437 0.000000577 45 1 0.000000496 0.000000020 0.000000324 46 1 -0.000000704 0.000000537 -0.000000278 47 1 -0.000000703 0.000000985 -0.000000102 48 1 -0.000000570 0.000000989 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000593 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 0.000000057 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= 4.00D-11 DEPred=-7.94D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.69879440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15774 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 -0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 A76 2.09951 -0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00000 0.00000 3.11347 D3 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D4 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26881 0.00000 0.00000 0.00002 0.00002 1.26883 D6 -0.83886 0.00000 0.00000 0.00002 0.00002 -0.83884 D7 -2.93756 -0.00000 0.00000 0.00002 0.00002 -2.93754 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 -0.00000 0.00000 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0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 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 0.000047 0.000004 NO Predicted change in Energy=-4.475293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926429 6.673211 2 9 0 -1.990511 10.818684 2.821759 3 9 0 2.366490 9.377841 -0.055838 4 8 0 1.084617 8.418795 4.468695 5 7 0 1.126017 11.196774 5.089688 6 7 0 2.141833 10.917923 5.937949 7 7 0 2.704291 12.620372 4.567924 8 7 0 -0.492100 7.381579 6.489919 9 7 0 3.768876 4.254772 11.990740 10 6 0 3.060101 11.794847 5.586320 11 6 0 1.482631 12.211044 4.283775 12 6 0 -0.101956 10.427926 5.115417 13 6 0 -0.055171 9.191395 4.179112 14 6 0 -1.350969 8.338841 4.373505 15 6 0 -1.368156 7.117336 3.443822 16 6 0 -1.477977 7.879391 5.803048 17 6 0 -2.193714 7.228979 8.033984 18 6 0 -0.874370 7.013043 7.765465 19 6 0 2.985230 4.722737 11.279105 20 6 0 0.121157 6.430270 8.682389 21 6 0 -0.114471 6.371693 10.060247 22 6 0 0.818127 5.810359 10.914302 23 6 0 2.013886 5.302235 10.397590 24 6 0 2.264546 5.362480 9.024177 25 6 0 1.322721 5.922988 8.178259 26 6 0 0.069150 9.649636 2.729422 27 6 0 1.178330 9.295793 1.965428 28 6 0 1.282406 9.735489 0.657634 29 6 0 0.319154 10.525747 0.057531 30 6 0 -0.792655 10.886029 0.808266 31 6 0 -0.894028 10.445757 2.114494 32 1 0 4.017894 11.846057 6.084983 33 1 0 0.829228 12.615806 3.524535 34 1 0 0.914569 7.975127 5.322581 35 1 0 -2.207738 8.973998 4.140204 36 1 0 -2.743966 7.003264 8.934612 37 1 0 -1.027620 6.782463 10.475259 38 1 0 0.628742 5.771033 11.980543 39 1 0 3.191954 4.968438 8.625186 40 1 0 1.511646 5.964405 7.112849 41 1 0 1.953731 8.678756 2.398041 42 1 0 0.439320 10.848505 -0.969362 43 1 0 -1.581463 11.502770 0.394734 44 1 0 -0.929553 11.081286 4.840444 45 1 0 -0.240739 10.104605 6.146317 46 1 0 -0.485600 6.499242 3.616783 47 1 0 -2.258757 6.512946 3.627395 48 1 0 -1.376605 7.427126 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714877 5.416645 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481309 3.872880 5.596760 2.846843 0.000000 6 N 5.975048 5.176558 6.192560 3.085782 1.352474 7 N 7.665019 5.323189 5.657499 4.504047 2.188566 8 N 2.551392 5.245410 7.416437 2.765357 4.374318 9 N 9.342163 12.661978 13.165582 9.006969 10.139064 10 C 7.252814 5.839894 6.177132 4.068089 2.084470 11 C 6.630503 4.017321 5.257422 3.817560 1.343656 12 C 4.117669 2.996698 5.825614 2.421325 1.449037 13 C 4.045115 2.869846 4.882008 1.407085 2.499180 14 C 2.847034 2.994420 5.875210 2.438757 3.849176 15 C 3.697950 3.804506 5.595094 2.959773 5.056836 16 C 1.734685 4.217846 7.166019 2.939106 4.277230 17 C 1.718449 6.332027 9.531961 4.987424 5.952553 18 C 2.540095 6.337894 8.790234 4.084417 5.353965 19 C 8.187594 11.551851 12.269220 7.978399 9.147607 20 C 3.984893 7.619994 9.491380 4.757910 6.052835 21 C 4.699827 8.700055 10.840999 6.074034 7.037519 22 C 6.072425 9.922753 11.639085 6.958505 7.939420 23 C 6.758343 10.191154 11.225375 6.762269 7.981712 24 C 6.291582 9.292237 9.928755 5.611213 7.128495 25 C 4.977368 7.977308 8.990318 4.477344 6.114801 26 C 5.273269 2.370106 3.620679 2.360342 3.013546 27 C 6.427483 3.618570 2.346054 2.654101 3.657522 28 C 7.590124 4.070470 1.346178 4.036953 4.669359 29 C 7.835444 3.614045 2.349921 4.948086 5.140420 30 C 6.923299 2.343832 3.605760 4.796888 4.701961 31 C 5.609938 1.357046 4.059774 3.683188 3.673743 32 H 8.040552 6.914119 6.821209 4.791933 3.126520 33 H 6.811649 3.416792 5.066228 4.309474 2.133410 34 H 4.120413 4.772779 5.744830 0.977179 3.236968 35 H 2.847220 2.277795 6.220403 3.354961 4.117788 36 H 2.453750 7.245144 10.610541 6.050306 6.880824 37 H 4.423548 8.705992 11.364857 6.574035 7.288941 38 H 6.769142 10.780658 12.684766 7.977864 8.784636 39 H 7.115257 9.734633 9.771612 5.798469 7.453859 40 H 4.919223 7.364957 7.985761 3.632896 5.623129 41 H 6.569928 4.507313 2.584688 2.260651 3.777630 42 H 8.867061 4.503062 2.590630 5.991024 6.107776 43 H 7.359314 2.554554 4.506071 5.763337 5.428322 44 H 4.184237 2.295579 6.143224 3.359158 2.073844 45 H 3.537522 3.824173 6.767020 2.722672 2.043849 46 H 4.194059 4.642672 5.468902 2.622217 5.180113 47 H 3.433960 4.388666 6.570139 3.939314 5.960976 48 H 4.592921 3.472683 4.882114 3.366121 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430858 0.000000 9 N 9.147740 11.234537 7.628360 0.000000 10 C 1.317518 1.358390 5.736859 9.918250 0.000000 11 C 2.200682 1.319373 5.664836 11.310459 2.087643 12 C 2.439518 3.602998 3.364773 10.018046 3.476899 13 C 3.301702 4.418563 2.967519 10.000756 4.296873 14 C 4.615063 5.900376 2.476533 10.045631 5.733448 15 C 5.743270 6.937711 3.180567 10.374641 6.788141 16 C 4.727991 6.441569 1.300600 8.885655 5.997659 17 C 6.066188 8.066669 2.302805 7.749471 7.378399 18 C 5.261691 7.380598 1.381653 6.857168 6.564631 19 C 8.223114 10.367812 6.488264 1.157375 9.078994 20 C 5.635079 7.868848 2.467387 5.383664 6.855780 21 C 6.538536 8.783907 3.729573 4.825820 7.713917 22 C 7.252827 9.497916 4.874484 3.505066 8.320332 23 C 7.172219 9.381727 5.086603 2.591389 8.148429 24 C 6.356321 8.528105 4.254213 3.505784 7.336697 25 C 5.535279 7.732931 2.876032 4.827176 6.649464 26 C 4.024824 4.375996 4.427236 11.338630 4.659355 27 C 4.397791 4.489362 5.188986 11.516497 4.785101 28 C 5.478913 5.063070 6.534930 12.831995 5.629663 29 C 6.168896 5.515432 7.205522 13.914999 6.300073 30 C 5.909812 5.419558 6.682266 13.777839 6.204794 31 C 4.904916 4.867872 5.356779 12.554330 5.432196 32 H 2.098250 2.150949 6.358898 9.621205 1.081043 33 H 3.229598 2.145820 6.159265 12.256633 3.146701 34 H 3.247292 5.034970 1.921899 8.151837 4.388978 35 H 5.092102 6.132456 3.316681 10.937181 6.148054 36 H 6.940863 8.961216 3.345228 7.701379 8.237568 37 H 6.909026 9.105216 4.065545 5.629589 8.107723 38 H 8.080400 10.303799 5.830703 3.487061 9.115038 39 H 6.612139 8.674750 4.894372 3.488425 7.473416 40 H 5.129802 7.225023 2.532080 5.640190 6.222705 41 H 4.192875 4.561587 4.940468 10.718500 4.593387 42 H 7.114374 6.239483 8.278164 14.917356 7.123273 43 H 6.703149 6.085412 7.437890 14.684242 6.970078 44 H 3.265672 3.955740 4.074305 10.945468 4.121024 45 H 2.526173 4.182536 2.756105 9.189931 3.750474 46 H 5.640564 6.967662 3.005574 9.657193 6.670420 47 H 6.641361 7.925724 3.474139 10.553542 7.747652 48 H 6.090951 6.952277 4.187138 11.338853 6.994981 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390291 1.551730 0.000000 14 C 4.799093 2.544551 1.563243 0.000000 15 C 5.897318 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976794 2.526440 1.506924 2.481680 17 C 7.238822 4.809027 4.825399 3.916774 4.665147 18 C 6.685569 4.390991 4.275305 3.672912 4.351011 19 C 10.356987 8.948237 8.923163 8.919986 9.277809 20 C 7.390451 5.362306 5.285301 4.937234 5.489326 21 C 8.367579 6.395664 6.522422 6.143096 6.775307 22 C 9.239817 7.469641 7.586622 7.340315 7.892788 23 C 9.240812 7.658384 7.620763 7.538755 7.942776 24 C 8.365742 6.821839 6.596691 6.599956 6.885957 25 C 7.398123 5.630735 5.345489 5.240336 5.575140 26 C 3.312817 2.515549 1.525464 2.537307 2.998125 27 C 3.737114 3.583753 2.536300 3.621042 3.662774 28 C 4.395152 4.718872 3.806042 4.763715 4.652208 29 C 4.696280 5.076329 4.348338 5.118545 5.092273 30 C 4.360247 4.386168 3.844251 4.417104 4.634695 31 C 3.670221 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222014 6.637349 7.638459 33 H 1.080377 2.860914 3.596836 4.875083 5.921839 34 H 4.398273 2.663168 1.930602 2.483082 3.078372 35 H 4.910998 2.738478 2.163867 1.091745 2.153379 36 H 8.161825 5.770163 5.884923 4.952566 5.661683 37 H 8.608445 6.547836 6.811026 6.305416 7.047639 38 H 10.071896 8.327696 8.545697 8.269215 8.869935 39 H 8.615392 7.278347 6.938643 7.076338 7.229032 40 H 6.857478 5.149415 4.634134 4.619147 4.804610 41 H 4.031747 3.830089 2.733258 3.865105 3.816624 42 H 5.526342 6.123267 5.431143 6.168450 6.055145 43 H 5.001496 5.062517 4.689727 5.088634 5.345509 44 H 2.721188 1.089682 2.184856 2.813650 4.225616 45 H 3.297901 1.089290 2.176761 2.737407 4.183101 46 H 6.078116 4.222280 2.783733 2.169244 1.091266 47 H 6.848148 4.710952 3.512018 2.171325 1.091859 48 H 5.883795 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431540 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027199 2.500960 3.716560 1.399087 22 C 5.973098 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289554 6.767927 27 C 4.877447 7.243602 6.562389 10.531966 7.378781 28 C 6.126997 8.530916 7.911046 11.867727 8.756122 29 C 6.576006 8.989271 8.554288 12.911491 9.549886 30 C 5.870041 8.218757 7.962996 12.723877 9.093440 31 C 4.531298 6.861283 6.611912 11.480056 7.764791 32 H 6.783695 7.981233 7.079286 8.876203 7.159736 33 H 5.740074 7.647955 7.230400 11.273076 8.084904 34 H 2.442190 4.191642 3.177041 7.095481 3.782115 35 H 2.120322 4.266944 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820335 2.742075 2.723901 4.581660 2.158265 38 H 6.858927 5.066280 4.644224 2.672822 3.401478 39 H 6.184365 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686750 4.590302 2.148010 41 H 4.899967 7.146118 6.291422 9.776879 6.921491 42 H 7.639189 10.054555 9.629837 13.929524 10.619714 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388142 5.161111 5.010927 9.859667 6.123437 45 H 2.569080 3.955581 3.546955 8.106595 4.479215 46 H 2.769365 4.791851 4.198416 8.597314 5.102282 47 H 2.685191 4.464858 4.392066 9.447376 5.587825 48 H 3.436919 5.698825 5.407263 10.257768 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032410 9.071564 9.026776 7.926122 6.719313 27 C 8.703320 9.610428 9.367391 8.153328 7.070780 28 C 10.083428 10.991880 10.726395 9.491409 8.431879 29 C 10.839674 11.847081 11.707861 10.528277 9.388225 30 C 10.316894 11.423178 11.445984 10.361335 9.133640 31 C 8.963297 10.092324 10.174550 9.141117 7.882808 32 H 7.927662 8.366031 8.089267 7.331430 6.835825 33 H 9.088182 10.046038 10.105970 9.215039 8.166670 34 H 5.106408 5.996904 5.840254 4.727597 3.540164 35 H 6.797107 8.065536 8.393976 7.543048 6.170794 36 H 2.929195 4.246257 5.260319 5.271185 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057814 8.683161 7.416196 6.434543 42 H 11.916409 12.913089 12.745508 11.545508 10.426893 43 H 11.040931 12.199299 12.305702 11.267752 10.007573 44 H 7.077497 8.229751 8.540675 7.772428 6.543836 45 H 5.410122 6.503493 6.798486 6.086566 4.905010 46 H 6.455404 7.445002 7.325271 6.172150 4.940563 47 H 6.782293 7.941023 8.096717 7.135061 5.821116 48 H 7.837362 8.942387 8.944923 7.837938 6.554822 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628200 5.615843 6.433778 7.194030 7.204635 33 H 3.163557 3.684450 4.089097 4.080275 3.605655 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762428 4.037160 4.988914 5.045922 4.093914 36 H 7.308987 8.319233 9.601307 10.029615 9.215258 37 H 8.331961 9.143318 10.509155 11.151459 10.504533 38 H 10.046887 10.631486 12.014677 12.839835 12.369451 39 H 8.150187 8.193477 9.479084 10.608552 10.582969 40 H 5.905604 6.140455 7.479534 8.485600 8.323458 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919332 4.974350 4.039224 45 H 3.460954 4.488627 5.708052 6.128961 5.423101 46 H 3.319659 3.649155 4.728181 5.434027 5.217849 47 H 4.008033 4.724398 5.634190 5.957527 5.405626 48 H 2.672062 3.194733 3.927607 4.237053 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469358 0.000000 33 H 3.109170 4.161249 0.000000 34 H 4.434733 5.019560 4.977566 0.000000 35 H 2.827616 7.126666 4.781733 3.484905 0.000000 36 H 7.860474 8.791802 8.575388 5.232224 5.211304 37 H 9.129072 8.388785 9.262199 5.634238 6.806499 38 H 11.023194 9.118656 10.880955 7.019130 8.931714 39 H 9.438505 7.378106 9.491120 5.013368 8.081847 40 H 7.131153 6.475463 7.588336 2.757637 5.632770 41 H 3.363395 5.280729 4.246630 3.182434 4.521076 42 H 3.383813 7.972771 4.844635 6.933305 6.052137 43 H 2.132468 7.990593 4.104380 6.554245 4.562396 44 H 2.799279 5.158583 2.679492 3.644375 2.562178 45 H 4.098631 4.601344 3.784798 2.558898 3.028506 46 H 4.242484 7.413629 6.256967 2.654893 3.060090 47 H 4.429261 8.595240 6.840404 3.883507 2.514429 48 H 3.070036 7.888277 5.749631 3.755761 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.708635 2.456096 0.000000 39 H 6.282628 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816225 10.101227 7.353706 5.458255 42 H 11.090893 12.233722 13.911026 11.584798 9.504023 43 H 9.722474 11.144731 13.113687 11.542242 9.239799 44 H 6.056779 7.088063 9.033719 8.287220 6.107844 45 H 4.864058 5.513216 7.319428 6.656454 4.598511 46 H 5.799446 6.885688 8.469034 6.399364 4.061714 47 H 5.351859 6.962871 8.869226 7.554711 5.163838 48 H 6.692000 8.110930 9.929668 8.105594 5.719776 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477813 5.973429 4.512978 0.000000 45 H 4.571468 7.186707 6.069030 1.770219 0.000000 46 H 3.490837 6.387824 6.051265 4.763357 4.411026 47 H 4.893577 6.870725 5.983909 4.909990 4.828808 48 H 3.557768 5.132187 4.545769 4.418213 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4601273240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000009 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1345. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3513 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2264 1346. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000145 0.000000624 0.000000286 2 9 0.000000305 0.000001077 0.000000669 3 9 -0.000000237 0.000000427 -0.000000064 4 8 -0.000000103 -0.000000021 -0.000000182 5 7 0.000000809 -0.000000453 0.000000553 6 7 0.000000628 -0.000000678 0.000000088 7 7 0.000001100 -0.000000475 0.000000454 8 7 -0.000000328 0.000000164 -0.000000244 9 7 -0.000000407 -0.000002060 -0.000001017 10 6 0.000000758 -0.000000518 0.000000323 11 6 0.000000565 -0.000000039 0.000000593 12 6 0.000000631 0.000000506 0.000000377 13 6 -0.000000035 -0.000000043 0.000000256 14 6 -0.000000055 0.000000961 0.000000016 15 6 -0.000000727 0.000000699 -0.000000122 16 6 0.000000145 0.000000180 0.000000029 17 6 0.000000024 0.000000168 0.000000040 18 6 -0.000000257 -0.000000155 0.000000106 19 6 -0.000000520 -0.000001680 -0.000000961 20 6 -0.000000274 -0.000000459 -0.000000519 21 6 -0.000000126 -0.000000727 -0.000000247 22 6 -0.000000403 -0.000000984 -0.000000442 23 6 -0.000000179 -0.000001382 -0.000000730 24 6 -0.000000435 -0.000001142 -0.000000798 25 6 -0.000000454 -0.000000639 -0.000000566 26 6 0.000000088 0.000000649 0.000000133 27 6 -0.000000185 0.000000402 0.000000127 28 6 -0.000000189 0.000000643 0.000000041 29 6 0.000000025 0.000000928 0.000000371 30 6 0.000000093 0.000001109 0.000000603 31 6 0.000000286 0.000000868 0.000000289 32 1 0.000000911 -0.000001103 0.000000258 33 1 0.000000883 0.000000228 0.000000663 34 1 -0.000000179 -0.000000118 -0.000000136 35 1 0.000000061 0.000000898 0.000000351 36 1 -0.000000112 0.000000223 0.000000015 37 1 0.000000062 -0.000000571 -0.000000163 38 1 -0.000000101 -0.000001223 -0.000000509 39 1 -0.000000604 -0.000001275 -0.000000906 40 1 -0.000000461 -0.000000623 -0.000000531 41 1 -0.000000262 0.000000118 -0.000000114 42 1 0.000000007 0.000001101 0.000000378 43 1 0.000000290 0.000001382 0.000000724 44 1 0.000000604 0.000000387 0.000000553 45 1 0.000000346 0.000000074 0.000000330 46 1 -0.000000625 0.000000546 -0.000000236 47 1 -0.000000641 0.000001029 -0.000000105 48 1 -0.000000579 0.000000977 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 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= 4.55D-12 DEPred=-4.48D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.12370314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425805D-03 Quartic linear search produced a step of -0.59971. 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 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93234 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 -0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86311 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.821846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977895 7.926412 6.673206 2 9 0 -1.990498 10.818694 2.821768 3 9 0 2.366486 9.377829 -0.055843 4 8 0 1.084616 8.418775 4.468689 5 7 0 1.126031 11.196767 5.089679 6 7 0 2.141872 10.917898 5.937904 7 7 0 2.704280 12.620394 4.567916 8 7 0 -0.492102 7.381582 6.489923 9 7 0 3.768875 4.254789 11.990754 10 6 0 3.060123 11.794841 5.586277 11 6 0 1.482614 12.211065 4.283788 12 6 0 -0.101940 10.427916 5.115421 13 6 0 -0.055166 9.191387 4.179112 14 6 0 -1.350971 8.338845 4.373507 15 6 0 -1.368174 7.117343 3.443819 16 6 0 -1.477979 7.879389 5.803049 17 6 0 -2.193721 7.228963 8.033980 18 6 0 -0.874374 7.013037 7.765466 19 6 0 2.985228 4.722750 11.279116 20 6 0 0.121153 6.430269 8.682392 21 6 0 -0.114491 6.371662 10.060246 22 6 0 0.818107 5.810333 10.914304 23 6 0 2.013884 5.302243 10.397598 24 6 0 2.264561 5.362518 9.024190 25 6 0 1.322735 5.923021 8.178270 26 6 0 0.069154 9.649631 2.729423 27 6 0 1.178330 9.295784 1.965426 28 6 0 1.282405 9.735482 0.657632 29 6 0 0.319157 10.525747 0.057533 30 6 0 -0.792648 10.886034 0.808272 31 6 0 -0.894020 10.445760 2.114499 32 1 0 4.017929 11.846042 6.084915 33 1 0 0.829187 12.615845 3.524579 34 1 0 0.914570 7.975115 5.322579 35 1 0 -2.207735 8.974011 4.140213 36 1 0 -2.743976 7.003242 8.934605 37 1 0 -1.027655 6.782405 10.475254 38 1 0 0.628709 5.770984 11.980542 39 1 0 3.191982 4.968503 8.625204 40 1 0 1.511674 5.964460 7.112863 41 1 0 1.953729 8.678741 2.398036 42 1 0 0.439322 10.848507 -0.969359 43 1 0 -1.581453 11.502782 0.394744 44 1 0 -0.929539 11.081277 4.840456 45 1 0 -0.240714 10.104595 6.146322 46 1 0 -0.485621 6.499242 3.616772 47 1 0 -2.258778 6.512960 3.627396 48 1 0 -1.376627 7.427137 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916688 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648260 4.234180 4.799412 0.000000 5 N 5.481331 3.872869 5.596754 2.846854 0.000000 6 N 5.975088 5.176546 6.192517 3.085774 1.352474 7 N 7.665039 5.323166 5.657515 4.504082 2.188566 8 N 2.551392 5.245406 7.416439 2.765356 4.374319 9 N 9.342164 12.661971 13.165588 9.006969 10.139058 10 C 7.252849 5.839876 6.177102 4.068101 2.084469 11 C 6.630514 4.017301 5.257457 3.817597 1.343656 12 C 4.117686 2.996698 5.825614 2.421327 1.449036 13 C 4.045122 2.869847 4.882008 1.407084 2.499182 14 C 2.847034 2.994418 5.875212 2.438756 3.849176 15 C 3.697937 3.804501 5.595097 2.959774 5.056838 16 C 1.734686 4.217846 7.166020 2.939107 4.277238 17 C 1.718449 6.332030 9.531964 4.987429 5.952573 18 C 2.540095 6.337894 8.790238 4.084419 5.353975 19 C 8.187594 11.551845 12.269225 7.978399 9.147603 20 C 3.984893 7.619990 9.491384 4.757911 6.052840 21 C 4.699826 8.700061 10.841012 6.074047 7.037547 22 C 6.072424 9.922755 11.639098 6.958516 7.939442 23 C 6.758344 10.191148 11.225380 6.762269 7.981710 24 C 6.291583 9.292223 9.928751 5.611201 7.128470 25 C 4.977370 7.977295 8.990312 4.477330 6.114775 26 C 5.273274 2.370106 3.620679 2.360342 3.013540 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590127 4.070470 1.346178 4.036953 4.669351 29 C 7.835447 3.614045 2.349921 4.948086 5.140409 30 C 6.923303 2.343832 3.605760 4.796888 4.701949 31 C 5.609943 1.357046 4.059773 3.683188 3.673733 32 H 8.040594 6.914100 6.821162 4.791938 3.126520 33 H 6.811646 3.416771 5.066306 4.309522 2.133411 34 H 4.120419 4.772779 5.744831 0.977179 3.236974 35 H 2.847221 2.277793 6.220406 3.354960 4.117782 36 H 2.453749 7.245148 10.610543 6.050311 6.880847 37 H 4.423546 8.706006 11.364876 6.574057 7.288990 38 H 6.769141 10.780665 12.684784 7.977881 8.784670 39 H 7.115259 9.734614 9.771600 5.798448 7.453815 40 H 4.919226 7.364937 7.985746 3.632864 5.623080 41 H 6.569931 4.507313 2.584688 2.260651 3.777629 42 H 8.867064 4.503062 2.590630 5.991023 6.107766 43 H 7.359318 2.554553 4.506071 5.763337 5.428309 44 H 4.184246 2.295579 6.143228 3.359158 2.073842 45 H 3.537548 3.824178 6.767017 2.722671 2.043851 46 H 4.194048 4.642666 5.468901 2.622216 5.180117 47 H 3.433939 4.388662 6.570144 3.939314 5.960978 48 H 4.592908 3.472676 4.882120 3.366125 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443881 6.430872 0.000000 9 N 9.147740 11.234555 7.628361 0.000000 10 C 1.317518 1.358390 5.736874 9.918267 0.000000 11 C 2.200682 1.319373 5.664842 11.310466 2.087643 12 C 2.439519 3.602997 3.364764 10.018029 3.476899 13 C 3.301692 4.418575 2.967516 10.000751 4.296873 14 C 4.615063 5.900382 2.476534 10.045634 5.733451 15 C 5.743266 6.937726 3.180577 10.374660 6.788145 16 C 4.728007 6.441582 1.300600 8.885656 5.997676 17 C 6.066230 8.066693 2.302805 7.749472 7.378439 18 C 5.261717 7.380619 1.381654 6.857168 6.564661 19 C 8.223117 10.367831 6.488265 1.157375 9.079013 20 C 5.635099 7.868869 2.467387 5.383664 6.855808 21 C 6.538589 8.783952 3.729576 4.825820 7.713977 22 C 7.252870 9.497958 4.874486 3.505066 8.320386 23 C 7.172227 9.381747 5.086604 2.591389 8.148451 24 C 6.356294 8.528101 4.254212 3.505784 7.336685 25 C 5.535253 7.732925 2.876030 4.827177 6.649452 26 C 4.024799 4.376000 4.427235 11.338628 4.659338 27 C 4.397755 4.489377 5.188987 11.516499 4.785080 28 C 5.478874 5.063078 6.534932 12.831998 5.629634 29 C 6.168860 5.515425 7.205522 13.915000 6.300040 30 C 5.909784 5.419541 6.682265 13.777837 6.204764 31 C 4.904893 4.867859 5.356777 12.554327 5.432173 32 H 2.098250 2.150949 6.358916 9.621231 1.081043 33 H 3.229598 2.145821 6.159268 12.256637 3.146701 34 H 3.247287 5.034997 1.921900 8.151836 4.388991 35 H 5.092099 6.132449 3.316680 10.937180 6.148049 36 H 6.940912 8.961242 3.345228 7.701381 8.237614 37 H 6.909107 9.105279 4.065550 5.629589 8.107807 38 H 8.080462 10.303855 5.830706 3.487061 9.115110 39 H 6.612081 8.674727 4.894369 3.488426 7.473376 40 H 5.129740 7.224993 2.532076 5.640190 6.222660 41 H 4.192838 4.561616 4.940470 10.718505 4.593372 42 H 7.114336 6.239474 8.278164 14.917358 7.123238 43 H 6.703123 6.085387 7.437888 14.684238 6.970046 44 H 3.265678 3.955730 4.074290 10.945446 4.121022 45 H 2.526187 4.182536 2.756094 9.189908 3.750481 46 H 5.640558 6.967686 3.005588 9.657219 6.670429 47 H 6.641359 7.925735 3.474149 10.553563 7.747657 48 H 6.090940 6.952289 4.187147 11.338874 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390307 1.551730 0.000000 14 C 4.799098 2.544550 1.563242 0.000000 15 C 5.897333 3.918864 2.562479 1.535149 0.000000 16 C 5.462297 2.976795 2.526441 1.506924 2.481680 17 C 7.238834 4.809037 4.825404 3.916774 4.665143 18 C 6.685579 4.390990 4.275306 3.672913 4.351017 19 C 10.356994 8.948222 8.923159 8.919989 9.277827 20 C 7.390460 5.362298 5.285299 4.937236 5.489337 21 C 8.367606 6.395675 6.522431 6.143101 6.775313 22 C 9.239841 7.469646 7.586628 7.340319 7.892797 23 C 9.240819 7.658370 7.620760 7.538758 7.942792 24 C 8.365731 6.821808 6.596677 6.599957 6.885979 25 C 7.398111 5.630704 5.345473 5.240336 5.575161 26 C 3.312833 2.515549 1.525465 2.537307 2.998125 27 C 3.737145 3.583753 2.536300 3.621043 3.662777 28 C 4.395179 4.718872 3.806042 4.763716 4.652210 29 C 4.696292 5.076329 4.348339 5.118545 5.092272 30 C 4.360245 4.386169 3.844252 4.417103 4.634692 31 C 3.670219 3.103746 2.557295 3.122661 3.615283 32 H 3.131313 4.463667 5.222010 6.637352 7.638461 33 H 1.080377 2.860911 3.596862 4.875090 5.921861 34 H 4.398299 2.663164 1.930601 2.483085 3.078381 35 H 4.910989 2.738475 2.163866 1.091745 2.153379 36 H 8.161837 5.770175 5.884929 4.952566 5.661677 37 H 8.608487 6.547864 6.811045 6.305422 7.047639 38 H 10.071932 8.327710 8.545709 8.269221 8.869941 39 H 8.615366 7.278303 6.938621 7.076338 7.229059 40 H 6.857448 5.149366 4.634106 4.619146 4.804638 41 H 4.031789 3.830087 2.733258 3.865107 3.816629 42 H 5.526353 6.123268 5.431144 6.168450 6.055143 43 H 5.001484 5.062518 4.689727 5.088632 5.345504 44 H 2.721173 1.089682 2.184854 2.813642 4.225608 45 H 3.297895 1.089290 2.176761 2.737409 4.183103 46 H 6.078140 4.222279 2.783732 2.169244 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883810 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226290 0.000000 21 C 4.717633 3.027196 2.500960 3.716560 1.399087 22 C 5.973100 4.402259 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933600 3.763179 2.452215 2.418908 25 C 4.160894 3.753900 2.487133 3.717497 1.398299 26 C 3.869697 6.254483 5.762256 10.289553 6.767927 27 C 4.877449 7.243605 6.562392 10.531968 7.378783 28 C 6.126999 8.530919 7.911049 11.867730 8.756124 29 C 6.576006 8.989273 8.554290 12.911492 9.549887 30 C 5.870042 8.218760 7.962997 12.723875 9.093439 31 C 4.531299 6.861287 6.611913 11.480053 7.764790 32 H 6.783715 7.981282 7.079324 8.876231 7.159773 33 H 5.740075 7.647952 7.230401 11.273079 8.084906 34 H 2.442192 4.191647 3.177044 7.095480 3.782117 35 H 2.120322 4.266943 4.331942 9.798164 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742070 2.723901 4.581659 2.158266 38 H 6.858929 5.066277 4.644224 2.672822 3.401479 39 H 6.184363 5.870692 4.631903 2.673274 3.401474 40 H 3.784255 4.022111 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291426 9.776883 6.921495 42 H 7.639190 10.054557 9.629838 13.929525 10.619716 43 H 6.510718 8.774869 8.659406 13.612236 9.864805 44 H 3.388136 5.161112 5.010918 9.859646 6.123423 45 H 2.569086 3.955596 3.546953 8.106574 4.479204 46 H 2.769365 4.791849 4.198425 8.597339 5.102298 47 H 2.685189 4.464848 4.392069 9.447395 5.587835 48 H 3.436919 5.698821 5.407268 10.257787 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032420 9.071571 9.026775 7.926111 6.719302 27 C 8.703332 9.610439 9.367393 8.153320 7.070771 28 C 10.083439 10.991891 10.726398 9.491403 8.431872 29 C 10.839683 11.847090 11.707862 10.528270 9.388217 30 C 10.316902 11.423184 11.445982 10.361325 9.133630 31 C 8.963305 10.092330 10.174547 9.141106 7.882797 32 H 7.927736 8.366100 8.089298 7.331421 6.835816 33 H 9.088196 10.046052 10.105973 9.215030 8.166659 34 H 5.106419 5.996913 5.840253 4.727585 3.540149 35 H 6.797108 8.065537 8.393975 7.543046 6.170791 36 H 2.929190 4.246254 5.260321 5.271190 4.275168 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264963 9.057826 8.683165 7.416190 6.434535 42 H 11.916419 12.913098 12.745509 11.545501 10.426885 43 H 11.040938 12.199303 12.305699 11.267742 10.007563 44 H 7.077499 8.229748 8.540656 7.772394 6.543802 45 H 5.410131 6.503494 6.798466 6.086528 4.904971 46 H 6.455414 7.445016 7.325294 6.172180 4.940591 47 H 6.782292 7.941028 8.096735 7.135089 5.821144 48 H 7.837369 8.942398 8.944940 7.837961 6.554842 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628177 5.615811 6.433736 7.193986 7.204598 33 H 3.163597 3.684517 4.089166 4.080324 3.605678 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762429 4.037162 4.988916 5.045923 4.093914 36 H 7.308992 8.319236 9.601310 10.029617 9.215261 37 H 8.331979 9.143337 10.509174 11.151476 10.504548 38 H 10.046900 10.631502 12.014692 12.839849 12.369462 39 H 8.150169 8.193461 9.479070 10.608538 10.582952 40 H 5.905582 6.140436 7.479517 8.485583 8.323440 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987091 4.919336 4.974354 4.039228 45 H 3.460954 4.488625 5.708051 6.128962 5.423103 46 H 3.319656 3.649154 4.728179 5.434022 5.217843 47 H 4.008034 4.724402 5.634193 5.957527 5.405625 48 H 2.672063 3.194739 3.927611 4.237053 3.851067 31 32 33 34 35 31 C 0.000000 32 H 6.469331 0.000000 33 H 3.109186 4.161250 0.000000 34 H 4.434733 5.019570 4.977598 0.000000 35 H 2.827615 7.126663 4.781721 3.484906 0.000000 36 H 7.860478 8.791860 8.575383 5.232230 5.211303 37 H 9.129088 8.388886 9.262223 5.634257 6.806502 38 H 11.023204 9.118747 10.880975 7.019144 8.931716 39 H 9.438487 7.378062 9.491103 5.013348 8.081843 40 H 7.131133 6.475416 7.588314 2.757605 5.632766 41 H 3.363394 5.280701 4.246703 3.182435 4.521078 42 H 3.383813 7.972722 4.844683 6.933305 6.052138 43 H 2.132467 7.990555 4.104383 6.554245 4.562395 44 H 2.799282 5.158584 2.679468 3.644369 2.562166 45 H 4.098633 4.601354 3.784786 2.558890 3.028508 46 H 4.242478 7.413634 6.257001 2.654903 3.060090 47 H 4.429260 8.595244 6.840418 3.883514 2.514430 48 H 3.070032 7.888272 5.749658 3.755771 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316922 0.000000 38 H 4.708629 2.456095 0.000000 39 H 6.282634 4.951592 4.297980 0.000000 40 H 4.744299 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816246 10.101244 7.353690 5.458235 42 H 11.090895 12.233739 13.911040 11.584784 9.504008 43 H 9.722476 11.144745 13.113696 11.542225 9.239782 44 H 6.056782 7.088080 9.033724 8.287175 6.107796 45 H 4.864075 5.513245 7.319440 6.656403 4.598455 46 H 5.799442 6.885692 8.469045 6.399400 4.061752 47 H 5.351846 6.962860 8.869225 7.554748 5.163879 48 H 6.691993 8.110931 9.929676 8.105621 5.719803 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477815 5.973434 4.512983 0.000000 45 H 4.571464 7.186708 6.069033 1.770219 0.000000 46 H 3.490839 6.387818 6.051258 4.763351 4.411028 47 H 4.893582 6.870726 5.983906 4.909981 4.828810 48 H 3.557778 5.132186 4.545762 4.418206 4.744741 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299615 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4595523481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-43334.chk" B after Tr= 0.000002 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3508 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000203 0.000000690 0.000000217 2 9 0.000000334 0.000001065 0.000000613 3 9 -0.000000239 0.000000432 -0.000000081 4 8 -0.000000100 0.000000005 -0.000000094 5 7 0.000000508 -0.000000156 0.000000402 6 7 0.000000820 -0.000000468 0.000000535 7 7 0.000001032 -0.000000581 0.000000502 8 7 -0.000000170 0.000000046 -0.000000386 9 7 -0.000000481 -0.000002044 -0.000001075 10 6 0.000000790 -0.000000651 0.000000259 11 6 0.000000945 0.000000008 0.000000349 12 6 0.000000308 0.000000057 0.000000340 13 6 0.000000011 0.000000337 0.000000093 14 6 -0.000000148 0.000000602 0.000000265 15 6 -0.000000549 0.000000797 -0.000000084 16 6 -0.000000324 0.000000516 -0.000000164 17 6 -0.000000120 0.000000192 -0.000000071 18 6 -0.000000350 -0.000000174 0.000000347 19 6 -0.000000402 -0.000001706 -0.000000899 20 6 -0.000000203 -0.000000501 -0.000000390 21 6 -0.000000068 -0.000000655 -0.000000272 22 6 -0.000000169 -0.000001052 -0.000000516 23 6 -0.000000444 -0.000001263 -0.000000731 24 6 -0.000000477 -0.000001168 -0.000000760 25 6 -0.000000374 -0.000000813 -0.000000537 26 6 0.000000011 0.000000575 0.000000183 27 6 -0.000000187 0.000000430 0.000000108 28 6 -0.000000178 0.000000606 0.000000181 29 6 0.000000011 0.000000959 0.000000320 30 6 0.000000129 0.000001113 0.000000547 31 6 0.000000281 0.000000837 0.000000479 32 1 0.000000865 -0.000001058 0.000000235 33 1 0.000000874 0.000000170 0.000000649 34 1 -0.000000129 -0.000000143 -0.000000174 35 1 0.000000016 0.000000832 0.000000343 36 1 -0.000000046 0.000000200 0.000000024 37 1 0.000000044 -0.000000476 -0.000000170 38 1 -0.000000071 -0.000001166 -0.000000529 39 1 -0.000000644 -0.000001341 -0.000000906 40 1 -0.000000507 -0.000000636 -0.000000595 41 1 -0.000000247 0.000000130 -0.000000140 42 1 -0.000000012 0.000001103 0.000000385 43 1 0.000000275 0.000001374 0.000000691 44 1 0.000000639 0.000000452 0.000000603 45 1 0.000000483 0.000000028 0.000000317 46 1 -0.000000699 0.000000532 -0.000000279 47 1 -0.000000669 0.000000998 -0.000000119 48 1 -0.000000571 0.000000964 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000094 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= 2.73D-12 DEPred=-1.82D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.30645474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28801 0.71199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 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0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.852860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926433 6.673213 2 9 0 -1.990508 10.818683 2.821759 3 9 0 2.366493 9.377839 -0.055838 4 8 0 1.084618 8.418790 4.468694 5 7 0 1.126019 11.196773 5.089685 6 7 0 2.141843 10.917919 5.937935 7 7 0 2.704282 12.620385 4.567924 8 7 0 -0.492101 7.381579 6.489920 9 7 0 3.768874 4.254767 11.990741 10 6 0 3.060103 11.794851 5.586309 11 6 0 1.482621 12.211054 4.283780 12 6 0 -0.101953 10.427924 5.115417 13 6 0 -0.055169 9.191392 4.179112 14 6 0 -1.350968 8.338842 4.373505 15 6 0 -1.368158 7.117336 3.443822 16 6 0 -1.477977 7.879391 5.803049 17 6 0 -2.193714 7.228983 8.033986 18 6 0 -0.874371 7.013044 7.765466 19 6 0 2.985228 4.722733 11.279106 20 6 0 0.121156 6.430270 8.682390 21 6 0 -0.114474 6.371687 10.060248 22 6 0 0.818124 5.810352 10.914302 23 6 0 2.013884 5.302232 10.397591 24 6 0 2.264547 5.362483 9.024179 25 6 0 1.322723 5.922992 8.178261 26 6 0 0.069152 9.649634 2.729422 27 6 0 1.178332 9.295791 1.965428 28 6 0 1.282408 9.735487 0.657634 29 6 0 0.319156 10.525745 0.057530 30 6 0 -0.792652 10.886027 0.808266 31 6 0 -0.894025 10.445755 2.114493 32 1 0 4.017900 11.846060 6.084965 33 1 0 0.829210 12.615821 3.524550 34 1 0 0.914570 7.975123 5.322580 35 1 0 -2.207736 8.974000 4.140205 36 1 0 -2.743966 7.003270 8.934615 37 1 0 -1.027625 6.782453 10.475260 38 1 0 0.628737 5.771022 11.980543 39 1 0 3.191957 4.968445 8.625188 40 1 0 1.511651 5.964413 7.112852 41 1 0 1.953733 8.678754 2.398041 42 1 0 0.439322 10.848503 -0.969362 43 1 0 -1.581461 11.502769 0.394734 44 1 0 -0.929550 11.081283 4.840444 45 1 0 -0.240735 10.104604 6.146317 46 1 0 -0.485603 6.499241 3.616782 47 1 0 -2.258760 6.512947 3.627398 48 1 0 -1.376609 7.427126 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714879 5.416645 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481309 3.872878 5.596758 2.846846 0.000000 6 N 5.975054 5.176555 6.192546 3.085780 1.352474 7 N 7.665018 5.323183 5.657507 4.504060 2.188566 8 N 2.551392 5.245409 7.416438 2.765358 4.374321 9 N 9.342164 12.661979 13.165584 9.006970 10.139068 10 C 7.252817 5.839890 6.177124 4.068094 2.084469 11 C 6.630499 4.017317 5.257435 3.817573 1.343656 12 C 4.117668 2.996698 5.825614 2.421326 1.449037 13 C 4.045115 2.869846 4.882008 1.407084 2.499181 14 C 2.847035 2.994418 5.875212 2.438756 3.849176 15 C 3.697950 3.804504 5.595097 2.959773 5.056836 16 C 1.734685 4.217845 7.166020 2.939106 4.277231 17 C 1.718449 6.332026 9.531963 4.987425 5.952554 18 C 2.540095 6.337894 8.790236 4.084418 5.353967 19 C 8.187594 11.551852 12.269221 7.978400 9.147611 20 C 3.984893 7.619993 9.491382 4.757910 6.052837 21 C 4.699827 8.700057 10.841002 6.074037 7.037526 22 C 6.072425 9.922754 11.639089 6.958508 7.939427 23 C 6.758344 10.191154 11.225376 6.762269 7.981716 24 C 6.291582 9.292235 9.928755 5.611211 7.128494 25 C 4.977368 7.977305 8.990317 4.477342 6.114799 26 C 5.273269 2.370106 3.620679 2.360342 3.013545 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669357 29 C 7.835444 3.614045 2.349921 4.948086 5.140417 30 C 6.923299 2.343832 3.605760 4.796888 4.701958 31 C 5.609937 1.357046 4.059773 3.683188 3.673741 32 H 8.040557 6.914115 6.821196 4.791936 3.126520 33 H 6.811641 3.416787 5.066255 4.309491 2.133411 34 H 4.120414 4.772779 5.744830 0.977179 3.236971 35 H 2.847220 2.277794 6.220405 3.354960 4.117785 36 H 2.453750 7.245142 10.610542 6.050306 6.880824 37 H 4.423548 8.705996 11.364861 6.574040 7.288952 38 H 6.769142 10.780661 12.684770 7.977868 8.784645 39 H 7.115257 9.734630 9.771610 5.798466 7.453855 40 H 4.919224 7.364953 7.985759 3.632891 5.623123 41 H 6.569929 4.507313 2.584688 2.260651 3.777629 42 H 8.867062 4.503062 2.590630 5.991024 6.107774 43 H 7.359313 2.554553 4.506071 5.763337 5.428319 44 H 4.184234 2.295579 6.143224 3.359158 2.073843 45 H 3.537522 3.824174 6.767019 2.722673 2.043850 46 H 4.194059 4.642669 5.468904 2.622216 5.180113 47 H 3.433960 4.388664 6.570144 3.939313 5.960976 48 H 4.592920 3.472680 4.882118 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430865 0.000000 9 N 9.147747 11.234551 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918264 0.000000 11 C 2.200682 1.319373 5.664840 11.310468 2.087643 12 C 2.439518 3.602997 3.364772 10.018046 3.476899 13 C 3.301699 4.418568 2.967519 10.000756 4.296874 14 C 4.615063 5.900379 2.476533 10.045632 5.733449 15 C 5.743268 6.937718 3.180568 10.374643 6.788144 16 C 4.727995 6.441572 1.300600 8.885655 5.997664 17 C 6.066195 8.066670 2.302805 7.749472 7.378405 18 C 5.261697 7.380604 1.381654 6.857168 6.564639 19 C 8.223121 10.367825 6.488265 1.157375 9.079008 20 C 5.635086 7.868856 2.467387 5.383664 6.855790 21 C 6.538551 8.783919 3.729574 4.825820 7.713933 22 C 7.252841 9.497929 4.874485 3.505066 8.320349 23 C 7.172227 9.381739 5.086603 2.591389 8.148442 24 C 6.356321 8.528113 4.254212 3.505784 7.336703 25 C 5.535278 7.732937 2.876031 4.827176 6.649468 26 C 4.024817 4.375999 4.427237 11.338631 4.659351 27 C 4.397779 4.489369 5.188987 11.516498 4.785096 28 C 5.478901 5.063076 6.534931 12.831996 5.629655 29 C 6.168885 5.515433 7.205523 13.915000 6.300065 30 C 5.909804 5.419555 6.682266 13.777840 6.204787 31 C 4.904910 4.867870 5.356779 12.554331 5.432191 32 H 2.098250 2.150949 6.358906 9.621223 1.081043 33 H 3.229598 2.145821 6.159268 12.256641 3.146701 34 H 3.247292 5.034981 1.921900 8.151838 4.388985 35 H 5.092100 6.132454 3.316681 10.937181 6.148052 36 H 6.940871 8.961215 3.345228 7.701380 8.237574 37 H 6.909046 9.105229 4.065547 5.629589 8.107742 38 H 8.080418 10.303814 5.830704 3.487061 9.115058 39 H 6.612133 8.674757 4.894371 3.488426 7.473419 40 H 5.129794 7.225025 2.532078 5.640190 6.222704 41 H 4.192862 4.561598 4.940469 10.718502 4.593383 42 H 7.114362 6.239483 8.278164 14.917357 7.123264 43 H 6.703142 6.085407 7.437890 14.684243 6.970070 44 H 3.265674 3.955735 4.074303 10.945467 4.121023 45 H 2.526179 4.182536 2.756105 9.189931 3.750477 46 H 5.640561 6.967671 3.005575 9.657195 6.670423 47 H 6.641360 7.925729 3.474139 10.553542 7.747654 48 H 6.090948 6.952284 4.187139 11.338856 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976793 2.526440 1.506924 2.481680 17 C 7.238820 4.809026 4.825399 3.916775 4.665148 18 C 6.685571 4.390991 4.275305 3.672912 4.351013 19 C 10.356995 8.948237 8.923164 8.919986 9.277810 20 C 7.390455 5.362305 5.285301 4.937235 5.489327 21 C 8.367586 6.395668 6.522424 6.143098 6.775308 22 C 9.239825 7.469644 7.586624 7.340316 7.892788 23 C 9.240819 7.658384 7.620763 7.538755 7.942777 24 C 8.365746 6.821835 6.596689 6.599956 6.885959 25 C 7.398126 5.630730 5.345486 5.240335 5.575142 26 C 3.312824 2.515549 1.525464 2.537307 2.998126 27 C 3.737126 3.583753 2.536301 3.621043 3.662776 28 C 4.395163 4.718872 3.806042 4.763716 4.652211 29 C 4.696287 5.076329 4.348339 5.118545 5.092274 30 C 4.360249 4.386168 3.844251 4.417103 4.634695 31 C 3.670223 3.103746 2.557294 3.122662 3.615285 32 H 3.131313 4.463666 5.222014 6.637350 7.638461 33 H 1.080377 2.860912 3.596845 4.875086 5.921848 34 H 4.398284 2.663168 1.930602 2.483082 3.078373 35 H 4.910995 2.738477 2.163866 1.091745 2.153379 36 H 8.161821 5.770161 5.884923 4.952567 5.661684 37 H 8.608453 6.547842 6.811031 6.305418 7.047640 38 H 10.071906 8.327701 8.545700 8.269217 8.869935 39 H 8.615395 7.278341 6.938639 7.076337 7.229034 40 H 6.857478 5.149407 4.634129 4.619147 4.804613 41 H 4.031762 3.830087 2.733258 3.865107 3.816627 42 H 5.526348 6.123267 5.431144 6.168450 6.055146 43 H 5.001495 5.062517 4.689727 5.088633 5.345508 44 H 2.721181 1.089682 2.184855 2.813647 4.225613 45 H 3.297898 1.089290 2.176761 2.737407 4.183101 46 H 6.078124 4.222279 2.783732 2.169244 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883802 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289555 6.767928 27 C 4.877448 7.243603 6.562391 10.531967 7.378782 28 C 6.126999 8.530918 7.911048 11.867728 8.756123 29 C 6.576006 8.989271 8.554289 12.911493 9.549886 30 C 5.870041 8.218758 7.962997 12.723878 9.093440 31 C 4.531298 6.861283 6.611913 11.480057 7.764791 32 H 6.783701 7.981242 7.079296 8.876221 7.159749 33 H 5.740073 7.647948 7.230400 11.273083 8.084906 34 H 2.442190 4.191643 3.177042 7.095482 3.782116 35 H 2.120322 4.266944 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820337 2.742074 2.723901 4.581660 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291424 9.776880 6.921493 42 H 7.639189 10.054556 9.629838 13.929525 10.619715 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388140 5.161108 5.010925 9.859666 6.123435 45 H 2.569080 3.955580 3.546954 8.106595 4.479214 46 H 2.769365 4.791853 4.198418 8.597317 5.102284 47 H 2.685190 4.464858 4.392066 9.447376 5.587825 48 H 3.436919 5.698826 5.407264 10.257770 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071566 9.026777 7.926120 6.719311 27 C 8.703323 9.610431 9.367392 8.153327 7.070779 28 C 10.083431 10.991883 10.726396 9.491409 8.431879 29 C 10.839676 11.847084 11.707862 10.528276 9.388224 30 C 10.316897 11.423180 11.445985 10.361333 9.133638 31 C 8.963300 10.092327 10.174550 9.141115 7.882806 32 H 7.927682 8.366052 8.089283 7.331439 6.835832 33 H 9.088185 10.046043 10.105975 9.215043 8.166673 34 H 5.106411 5.996907 5.840254 4.727595 3.540161 35 H 6.797108 8.065537 8.393976 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264953 9.057816 8.683162 7.416195 6.434542 42 H 11.916412 12.913092 12.745509 11.545507 10.426891 43 H 11.040933 12.199301 12.305702 11.267751 10.007571 44 H 7.077499 8.229753 8.540674 7.772424 6.543831 45 H 5.410126 6.503496 6.798486 6.086562 4.905004 46 H 6.455405 7.445003 7.325274 6.172154 4.940566 47 H 6.782291 7.941022 8.096717 7.135063 5.821118 48 H 7.837363 8.942389 8.944925 7.837941 6.554825 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628194 5.615835 6.433767 7.194019 7.204625 33 H 3.163572 3.684474 4.089122 4.080294 3.605666 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762428 4.037161 4.988915 5.045922 4.093914 36 H 7.308988 8.319234 9.601308 10.029615 9.215258 37 H 8.331966 9.143323 10.509160 11.151464 10.504537 38 H 10.046891 10.631490 12.014680 12.839839 12.369454 39 H 8.150184 8.193474 9.479082 10.608550 10.582966 40 H 5.905600 6.140452 7.479531 8.485597 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649156 4.728182 5.434026 5.217847 47 H 4.008034 4.724401 5.634193 5.957529 5.405627 48 H 2.672063 3.194737 3.927610 4.237055 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469351 0.000000 33 H 3.109178 4.161250 0.000000 34 H 4.434733 5.019565 4.977578 0.000000 35 H 2.827615 7.126665 4.781729 3.484905 0.000000 36 H 7.860474 8.791811 8.575379 5.232225 5.211304 37 H 9.129077 8.388809 9.262202 5.634242 6.806501 38 H 11.023197 9.118682 10.880960 7.019133 8.931716 39 H 9.438502 7.378110 9.491125 5.013365 8.081846 40 H 7.131149 6.475462 7.588337 2.757632 5.632768 41 H 3.363394 5.280721 4.246654 3.182434 4.521076 42 H 3.383813 7.972758 4.844654 6.933305 6.052137 43 H 2.132468 7.990583 4.104384 6.554245 4.562395 44 H 2.799280 5.158583 2.679482 3.644374 2.562174 45 H 4.098631 4.601348 3.784793 2.558898 3.028505 46 H 4.242482 7.413631 6.256979 2.654893 3.060090 47 H 4.429261 8.595242 6.840410 3.883506 2.514430 48 H 3.070035 7.888277 5.749642 3.755763 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316932 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282630 4.951592 4.297980 0.000000 40 H 4.744293 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816230 10.101231 7.353703 5.458252 42 H 11.090893 12.233727 13.911030 11.584795 9.504021 43 H 9.722473 11.144735 13.113690 11.542239 9.239796 44 H 6.056776 7.088068 9.033723 8.287213 6.107836 45 H 4.864056 5.513223 7.319433 6.656448 4.598502 46 H 5.799448 6.885689 8.469035 6.399368 4.061719 47 H 5.351859 6.962869 8.869224 7.554714 5.163843 48 H 6.692001 8.110931 9.929670 8.105597 5.719780 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973429 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490839 6.387823 6.051263 4.763355 4.411026 47 H 4.893580 6.870727 5.983909 4.909987 4.828807 48 H 3.557773 5.132188 4.545767 4.418211 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598398328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1284 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000188 0.000000666 0.000000276 2 9 0.000000356 0.000001074 0.000000634 3 9 -0.000000265 0.000000424 -0.000000052 4 8 -0.000000074 -0.000000042 -0.000000143 5 7 0.000000702 -0.000000142 0.000000410 6 7 0.000000621 -0.000000626 0.000000212 7 7 0.000001014 -0.000000477 0.000000507 8 7 -0.000000234 0.000000113 -0.000000168 9 7 -0.000000466 -0.000002036 -0.000001059 10 6 0.000000865 -0.000000615 0.000000249 11 6 0.000000769 -0.000000118 0.000000592 12 6 0.000000508 0.000000278 0.000000376 13 6 -0.000000035 0.000000183 0.000000191 14 6 -0.000000150 0.000000709 0.000000067 15 6 -0.000000592 0.000000767 -0.000000094 16 6 0.000000139 0.000000260 0.000000165 17 6 -0.000000066 0.000000179 -0.000000043 18 6 -0.000000205 -0.000000074 -0.000000129 19 6 -0.000000461 -0.000001686 -0.000000938 20 6 -0.000000222 -0.000000508 -0.000000391 21 6 -0.000000135 -0.000000708 -0.000000314 22 6 -0.000000229 -0.000001065 -0.000000505 23 6 -0.000000313 -0.000001318 -0.000000741 24 6 -0.000000449 -0.000001133 -0.000000714 25 6 -0.000000437 -0.000000688 -0.000000556 26 6 0.000000034 0.000000578 0.000000246 27 6 -0.000000071 0.000000384 0.000000029 28 6 -0.000000216 0.000000648 0.000000106 29 6 0.000000021 0.000000931 0.000000377 30 6 0.000000184 0.000001102 0.000000516 31 6 0.000000121 0.000000937 0.000000387 32 1 0.000000919 -0.000001073 0.000000249 33 1 0.000000869 0.000000211 0.000000681 34 1 -0.000000167 -0.000000136 -0.000000128 35 1 0.000000002 0.000000897 0.000000335 36 1 -0.000000084 0.000000198 0.000000016 37 1 0.000000037 -0.000000545 -0.000000176 38 1 -0.000000097 -0.000001220 -0.000000507 39 1 -0.000000621 -0.000001281 -0.000000899 40 1 -0.000000492 -0.000000599 -0.000000548 41 1 -0.000000244 0.000000106 -0.000000124 42 1 -0.000000011 0.000001098 0.000000405 43 1 0.000000297 0.000001374 0.000000714 44 1 0.000000584 0.000000429 0.000000554 45 1 0.000000427 0.000000033 0.000000345 46 1 -0.000000677 0.000000533 -0.000000265 47 1 -0.000000688 0.000000997 -0.000000106 48 1 -0.000000578 0.000000984 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000028 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= -6.23D-11 DEPred=-5.85D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.30818602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82633 0.17367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 -0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 0.00000 0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 -0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 -0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 -0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.391101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926428 6.673212 2 9 0 -1.990507 10.818685 2.821760 3 9 0 2.366492 9.377839 -0.055839 4 8 0 1.084618 8.418787 4.468692 5 7 0 1.126021 11.196772 5.089684 6 7 0 2.141848 10.917915 5.937930 7 7 0 2.704282 12.620386 4.567922 8 7 0 -0.492101 7.381579 6.489921 9 7 0 3.768874 4.254771 11.990744 10 6 0 3.060107 11.794849 5.586303 11 6 0 1.482620 12.211055 4.283781 12 6 0 -0.101951 10.427922 5.115417 13 6 0 -0.055169 9.191391 4.179111 14 6 0 -1.350969 8.338842 4.373506 15 6 0 -1.368162 7.117338 3.443822 16 6 0 -1.477977 7.879390 5.803049 17 6 0 -2.193715 7.228979 8.033985 18 6 0 -0.874371 7.013043 7.765466 19 6 0 2.985228 4.722737 11.279108 20 6 0 0.121156 6.430270 8.682391 21 6 0 -0.114477 6.371683 10.060248 22 6 0 0.818121 5.810349 10.914303 23 6 0 2.013884 5.302234 10.397593 24 6 0 2.264550 5.362489 9.024181 25 6 0 1.322725 5.922997 8.178263 26 6 0 0.069152 9.649633 2.729422 27 6 0 1.178332 9.295790 1.965427 28 6 0 1.282407 9.735487 0.657633 29 6 0 0.319156 10.525746 0.057531 30 6 0 -0.792652 10.886029 0.808267 31 6 0 -0.894025 10.445756 2.114494 32 1 0 4.017905 11.846056 6.084956 33 1 0 0.829207 12.615824 3.524554 34 1 0 0.914570 7.975121 5.322580 35 1 0 -2.207736 8.974002 4.140207 36 1 0 -2.743968 7.003265 8.934613 37 1 0 -1.027630 6.782445 10.475259 38 1 0 0.628732 5.771016 11.980543 39 1 0 3.191961 4.968455 8.625192 40 1 0 1.511655 5.964421 7.112854 41 1 0 1.953732 8.678752 2.398040 42 1 0 0.439323 10.848505 -0.969362 43 1 0 -1.581460 11.502772 0.394736 44 1 0 -0.929548 11.081282 4.840446 45 1 0 -0.240732 10.104602 6.146318 46 1 0 -0.485606 6.499241 3.616780 47 1 0 -2.258763 6.512949 3.627397 48 1 0 -1.376613 7.427128 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916681 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481313 3.872877 5.596757 2.846848 0.000000 6 N 5.975060 5.176554 6.192540 3.085779 1.352474 7 N 7.665022 5.323180 5.657506 4.504064 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374320 9 N 9.342164 12.661978 13.165586 9.006971 10.139067 10 C 7.252823 5.839888 6.177119 4.068095 2.084469 11 C 6.630502 4.017314 5.257437 3.817577 1.343656 12 C 4.117672 2.996698 5.825613 2.421326 1.449036 13 C 4.045116 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994419 5.875212 2.438756 3.849176 15 C 3.697947 3.804503 5.595098 2.959773 5.056836 16 C 1.734686 4.217846 7.166020 2.939106 4.277232 17 C 1.718449 6.332027 9.531963 4.987426 5.952557 18 C 2.540095 6.337894 8.790237 4.084419 5.353968 19 C 8.187594 11.551851 12.269223 7.978401 9.147610 20 C 3.984893 7.619993 9.491383 4.757911 6.052838 21 C 4.699827 8.700058 10.841004 6.074039 7.037530 22 C 6.072424 9.922755 11.639091 6.958510 7.939430 23 C 6.758344 10.191153 11.225378 6.762270 7.981715 24 C 6.291582 9.292233 9.928755 5.611210 7.128490 25 C 4.977369 7.977304 8.990317 4.477340 6.114795 26 C 5.273270 2.370106 3.620679 2.360342 3.013544 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140415 30 C 6.923299 2.343832 3.605760 4.796888 4.701957 31 C 5.609939 1.357046 4.059773 3.683188 3.673740 32 H 8.040564 6.914112 6.821189 4.791936 3.126520 33 H 6.811642 3.416784 5.066262 4.309496 2.133410 34 H 4.120415 4.772779 5.744830 0.977179 3.236971 35 H 2.847220 2.277794 6.220405 3.354960 4.117784 36 H 2.453749 7.245143 10.610543 6.050307 6.880829 37 H 4.423547 8.705998 11.364864 6.574043 7.288958 38 H 6.769142 10.780662 12.684773 7.977871 8.784650 39 H 7.115258 9.734628 9.771609 5.798463 7.453848 40 H 4.919224 7.364951 7.985757 3.632887 5.623115 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590630 5.991024 6.107772 43 H 7.359314 2.554553 4.506071 5.763337 5.428317 44 H 4.184236 2.295579 6.143224 3.359158 2.073843 45 H 3.537526 3.824174 6.767019 2.722673 2.043850 46 H 4.194057 4.642669 5.468904 2.622216 5.180114 47 H 3.433956 4.388664 6.570145 3.939314 5.960976 48 H 4.592918 3.472679 4.882120 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430866 0.000000 9 N 9.147746 11.234552 7.628361 0.000000 10 C 1.317518 1.358390 5.736867 9.918265 0.000000 11 C 2.200682 1.319373 5.664840 11.310468 2.087643 12 C 2.439518 3.602997 3.364771 10.018043 3.476899 13 C 3.301698 4.418569 2.967519 10.000756 4.296874 14 C 4.615063 5.900379 2.476533 10.045633 5.733450 15 C 5.743268 6.937719 3.180570 10.374647 6.788144 16 C 4.727997 6.441573 1.300600 8.885655 5.997666 17 C 6.066201 8.066674 2.302805 7.749472 7.378411 18 C 5.261701 7.380606 1.381654 6.857168 6.564643 19 C 8.223121 10.367826 6.488265 1.157375 9.079009 20 C 5.635089 7.868859 2.467387 5.383664 6.855793 21 C 6.538557 8.783925 3.729574 4.825820 7.713941 22 C 7.252846 9.497934 4.874485 3.505066 8.320356 23 C 7.172227 9.381740 5.086604 2.591389 8.148443 24 C 6.356317 8.528111 4.254212 3.505784 7.336700 25 C 5.535274 7.732935 2.876031 4.827176 6.649465 26 C 4.024814 4.375999 4.427237 11.338631 4.659348 27 C 4.397775 4.489369 5.188987 11.516499 4.785092 28 C 5.478896 5.063074 6.534932 12.831997 5.629651 29 C 6.168881 5.515430 7.205523 13.915001 6.300060 30 C 5.909800 5.419552 6.682266 13.777840 6.204783 31 C 4.904907 4.867868 5.356779 12.554331 5.432188 32 H 2.098250 2.150949 6.358907 9.621225 1.081043 33 H 3.229598 2.145821 6.159267 12.256640 3.146701 34 H 3.247291 5.034984 1.921900 8.151839 4.388985 35 H 5.092100 6.132453 3.316680 10.937181 6.148051 36 H 6.940879 8.961221 3.345228 7.701380 8.237581 37 H 6.909056 9.105238 4.065547 5.629589 8.107754 38 H 8.080425 10.303821 5.830705 3.487061 9.115067 39 H 6.612124 8.674752 4.894371 3.488426 7.473412 40 H 5.129785 7.225020 2.532078 5.640190 6.222696 41 H 4.192858 4.561600 4.940470 10.718503 4.593381 42 H 7.114357 6.239480 8.278165 14.917358 7.123259 43 H 6.703139 6.085403 7.437890 14.684243 6.970066 44 H 3.265675 3.955734 4.074301 10.945464 4.121023 45 H 2.526180 4.182536 2.756103 9.189928 3.750478 46 H 5.640561 6.967673 3.005578 9.657200 6.670424 47 H 6.641360 7.925729 3.474141 10.553546 7.747654 48 H 6.090947 6.952285 4.187141 11.338860 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390298 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976794 2.526440 1.506924 2.481680 17 C 7.238823 4.809028 4.825400 3.916774 4.665147 18 C 6.685572 4.390991 4.275305 3.672913 4.351014 19 C 10.356995 8.948235 8.923163 8.919987 9.277814 20 C 7.390456 5.362304 5.285301 4.937235 5.489330 21 C 8.367590 6.395669 6.522425 6.143099 6.775310 22 C 9.239828 7.469645 7.586625 7.340317 7.892791 23 C 9.240819 7.658382 7.620763 7.538756 7.942781 24 C 8.365744 6.821831 6.596687 6.599957 6.885964 25 C 7.398123 5.630726 5.345484 5.240336 5.575146 26 C 3.312825 2.515549 1.525465 2.537308 2.998126 27 C 3.737128 3.583753 2.536301 3.621043 3.662777 28 C 4.395164 4.718872 3.806042 4.763717 4.652211 29 C 4.696286 5.076329 4.348339 5.118545 5.092274 30 C 4.360247 4.386168 3.844252 4.417104 4.634694 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222013 6.637350 7.638461 33 H 1.080377 2.860912 3.596847 4.875086 5.921850 34 H 4.398286 2.663168 1.930602 2.483083 3.078374 35 H 4.910993 2.738476 2.163866 1.091745 2.153379 36 H 8.161824 5.770164 5.884924 4.952566 5.661682 37 H 8.608459 6.547846 6.811033 6.305419 7.047640 38 H 10.071910 8.327703 8.545702 8.269218 8.869937 39 H 8.615390 7.278335 6.938636 7.076338 7.229040 40 H 6.857473 5.149400 4.634125 4.619147 4.804619 41 H 4.031765 3.830087 2.733258 3.865107 3.816628 42 H 5.526348 6.123267 5.431144 6.168451 6.055146 43 H 5.001492 5.062517 4.689727 5.088633 5.345508 44 H 2.721180 1.089682 2.184855 2.813646 4.225612 45 H 3.297898 1.089290 2.176761 2.737407 4.183101 46 H 6.078127 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877448 7.243604 6.562391 10.531968 7.378782 28 C 6.126999 8.530918 7.911049 11.867729 8.756124 29 C 6.576007 8.989272 8.554289 12.911493 9.549887 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861284 6.611913 11.480057 7.764792 32 H 6.783703 7.981249 7.079301 8.876223 7.159753 33 H 5.740073 7.647949 7.230400 11.273082 8.084906 34 H 2.442191 4.191644 3.177043 7.095482 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146120 6.291425 9.776882 6.921494 42 H 7.639190 10.054556 9.629838 13.929526 10.619716 43 H 6.510718 8.774867 8.659406 13.612240 9.864806 44 H 3.388140 5.161109 5.010924 9.859663 6.123433 45 H 2.569081 3.955583 3.546954 8.106592 4.479213 46 H 2.769365 4.791853 4.198420 8.597322 5.102287 47 H 2.685190 4.464856 4.392067 9.447380 5.587827 48 H 3.436919 5.698825 5.407265 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026777 7.926120 6.719310 27 C 8.703325 9.610433 9.367393 8.153327 7.070778 28 C 10.083433 10.991885 10.726397 9.491409 8.431878 29 C 10.839678 11.847086 11.707863 10.528276 9.388223 30 C 10.316898 11.423181 11.445985 10.361333 9.133638 31 C 8.963301 10.092328 10.174550 9.141114 7.882805 32 H 7.927691 8.366061 8.089286 7.331435 6.835829 33 H 9.088187 10.046044 10.105975 9.215041 8.166670 34 H 5.106413 5.996909 5.840255 4.727594 3.540160 35 H 6.797108 8.065537 8.393976 7.543048 6.170792 36 H 2.929193 4.246257 5.260321 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264955 9.057819 8.683164 7.416195 6.434542 42 H 11.916414 12.913094 12.745510 11.545507 10.426891 43 H 11.040934 12.199301 12.305702 11.267750 10.007570 44 H 7.077499 8.229752 8.540672 7.772419 6.543826 45 H 5.410127 6.503496 6.798483 6.086556 4.904999 46 H 6.455408 7.445007 7.325278 6.172160 4.940572 47 H 6.782292 7.941024 8.096721 7.135068 5.821124 48 H 7.837365 8.942391 8.944928 7.837945 6.554829 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628191 5.615830 6.433761 7.194012 7.204620 33 H 3.163575 3.684480 4.089128 4.080297 3.605667 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308988 8.319234 9.601309 10.029616 9.215259 37 H 8.331968 9.143326 10.509163 11.151466 10.504539 38 H 10.046893 10.631493 12.014683 12.839841 12.369456 39 H 8.150182 8.193473 9.479081 10.608549 10.582964 40 H 5.905598 6.140450 7.479530 8.485595 8.323453 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739241 3.987088 4.919332 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319658 3.649156 4.728182 5.434026 5.217847 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672063 3.194738 3.927612 4.237055 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469348 0.000000 33 H 3.109179 4.161249 0.000000 34 H 4.434734 5.019566 4.977580 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860474 8.791820 8.575380 5.232226 5.211303 37 H 9.129079 8.388823 9.262206 5.634246 6.806501 38 H 11.023199 9.118693 10.880963 7.019136 8.931715 39 H 9.438501 7.378102 9.491121 5.013362 8.081845 40 H 7.131147 6.475453 7.588333 2.757628 5.632768 41 H 3.363394 5.280717 4.246661 3.182434 4.521077 42 H 3.383813 7.972751 4.844657 6.933305 6.052138 43 H 2.132467 7.990578 4.104383 6.554245 4.562396 44 H 2.799280 5.158583 2.679479 3.644374 2.562172 45 H 4.098632 4.601349 3.784792 2.558897 3.028505 46 H 4.242481 7.413632 6.256982 2.654895 3.060090 47 H 4.429261 8.595242 6.840411 3.883508 2.514430 48 H 3.070035 7.888277 5.749644 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316931 0.000000 38 H 4.708634 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744294 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816233 10.101234 7.353702 5.458250 42 H 11.090894 12.233729 13.911032 11.584794 9.504020 43 H 9.722474 11.144737 13.113691 11.542238 9.239794 44 H 6.056777 7.088070 9.033723 8.287207 6.107829 45 H 4.864060 5.513227 7.319435 6.656441 4.598494 46 H 5.799447 6.885690 8.469038 6.399375 4.061727 47 H 5.351857 6.962868 8.869224 7.554721 5.163850 48 H 6.691999 8.110931 9.929671 8.105602 5.719785 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477812 5.973429 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763354 4.411026 47 H 4.893581 6.870728 5.983909 4.909986 4.828808 48 H 3.557775 5.132189 4.545767 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597591317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1509. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 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 -0.000000114 0.000000674 0.000000261 2 9 0.000000362 0.000001046 0.000000622 3 9 -0.000000293 0.000000441 -0.000000033 4 8 -0.000000077 -0.000000019 -0.000000094 5 7 0.000000689 -0.000000093 0.000000352 6 7 0.000000573 -0.000000548 0.000000335 7 7 0.000000940 -0.000000512 0.000000473 8 7 -0.000000257 0.000000022 -0.000000145 9 7 -0.000000552 -0.000001998 -0.000001146 10 6 0.000000897 -0.000000636 0.000000286 11 6 0.000000851 -0.000000160 0.000000524 12 6 0.000000506 0.000000237 0.000000376 13 6 -0.000000004 0.000000228 0.000000193 14 6 -0.000000163 0.000000660 0.000000080 15 6 -0.000000568 0.000000786 -0.000000084 16 6 0.000000040 0.000000331 0.000000116 17 6 -0.000000082 0.000000216 0.000000014 18 6 -0.000000177 -0.000000066 -0.000000194 19 6 -0.000000221 -0.000001822 -0.000000713 20 6 -0.000000222 -0.000000520 -0.000000322 21 6 -0.000000129 -0.000000653 -0.000000353 22 6 -0.000000307 -0.000000997 -0.000000478 23 6 -0.000000405 -0.000001273 -0.000000799 24 6 -0.000000468 -0.000001146 -0.000000856 25 6 -0.000000452 -0.000000730 -0.000000567 26 6 0.000000019 0.000000570 0.000000240 27 6 -0.000000052 0.000000381 0.000000016 28 6 -0.000000185 0.000000635 0.000000091 29 6 0.000000006 0.000000933 0.000000378 30 6 0.000000202 0.000001082 0.000000507 31 6 0.000000095 0.000000968 0.000000407 32 1 0.000000919 -0.000001058 0.000000261 33 1 0.000000891 0.000000189 0.000000664 34 1 -0.000000170 -0.000000135 -0.000000140 35 1 -0.000000012 0.000000897 0.000000320 36 1 -0.000000063 0.000000200 0.000000022 37 1 0.000000058 -0.000000516 -0.000000173 38 1 -0.000000073 -0.000001204 -0.000000479 39 1 -0.000000612 -0.000001324 -0.000000893 40 1 -0.000000507 -0.000000619 -0.000000546 41 1 -0.000000246 0.000000119 -0.000000114 42 1 -0.000000013 0.000001094 0.000000407 43 1 0.000000289 0.000001367 0.000000710 44 1 0.000000582 0.000000430 0.000000550 45 1 0.000000449 0.000000022 0.000000343 46 1 -0.000000684 0.000000533 -0.000000269 47 1 -0.000000689 0.000000992 -0.000000106 48 1 -0.000000573 0.000000978 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000058 Search for a local minimum. Step number 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= 1.82D-12 DEPred=-2.39D-12 R=-7.61D-01 Trust test=-7.61D-01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.60588129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93234 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -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 0.000212 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.401939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977877 7.926468 6.673227 2 9 0 -1.990524 10.818663 2.821738 3 9 0 2.366511 9.377851 -0.055823 4 8 0 1.084620 8.418817 4.468708 5 7 0 1.125996 11.196791 5.089691 6 7 0 2.141791 10.917961 5.937983 7 7 0 2.704281 12.620378 4.567932 8 7 0 -0.492099 7.381576 6.489917 9 7 0 3.768872 4.254718 11.990713 10 6 0 3.060066 11.794878 5.586357 11 6 0 1.482628 12.211042 4.283763 12 6 0 -0.101976 10.427940 5.115409 13 6 0 -0.055174 9.191403 4.179113 14 6 0 -1.350965 8.338839 4.373505 15 6 0 -1.368136 7.117327 3.443830 16 6 0 -1.477974 7.879398 5.803051 17 6 0 -2.193701 7.229017 8.033999 18 6 0 -0.874364 7.013056 7.765469 19 6 0 2.985228 4.722695 11.279084 20 6 0 0.121162 6.430271 8.682388 21 6 0 -0.114444 6.371726 10.060250 22 6 0 0.818152 5.810379 10.914299 23 6 0 2.013886 5.302208 10.397575 24 6 0 2.264524 5.362421 9.024157 25 6 0 1.322702 5.922943 8.178245 26 6 0 0.069150 9.649636 2.729420 27 6 0 1.178339 9.295801 1.965435 28 6 0 1.282417 9.735491 0.657639 29 6 0 0.319161 10.525735 0.057526 30 6 0 -0.792656 10.886009 0.808252 31 6 0 -0.894033 10.445743 2.114482 32 1 0 4.017847 11.846101 6.085042 33 1 0 0.829243 12.615785 3.524497 34 1 0 0.914568 7.975142 5.322589 35 1 0 -2.207739 8.973986 4.140196 36 1 0 -2.743949 7.003317 8.934634 37 1 0 -1.027573 6.782533 10.475271 38 1 0 0.628785 5.771079 11.980545 39 1 0 3.191913 4.968342 8.625157 40 1 0 1.511609 5.964336 7.112831 41 1 0 1.953744 8.678775 2.398057 42 1 0 0.439329 10.848489 -0.969368 43 1 0 -1.581469 11.502739 0.394712 44 1 0 -0.929572 11.081296 4.840422 45 1 0 -0.240770 10.104626 6.146310 46 1 0 -0.485575 6.499243 3.616799 47 1 0 -2.258732 6.512930 3.627403 48 1 0 -1.376583 7.427110 2.397530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916668 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648247 4.234180 4.799414 0.000000 5 N 5.481274 3.872891 5.596762 2.846835 0.000000 6 N 5.974999 5.176570 6.192589 3.085790 1.352474 7 N 7.664984 5.323210 5.657490 4.504028 2.188565 8 N 2.551392 5.245415 7.416434 2.765358 4.374326 9 N 9.342163 12.661995 13.165567 9.006969 10.139096 10 C 7.252768 5.839912 6.177155 4.068085 2.084470 11 C 6.630476 4.017340 5.257397 3.817536 1.343656 12 C 4.117641 2.996699 5.825613 2.421324 1.449037 13 C 4.045103 2.869846 4.882008 1.407084 2.499179 14 C 2.847036 2.994418 5.875213 2.438757 3.849175 15 C 3.697970 3.804504 5.595098 2.959774 5.056835 16 C 1.734685 4.217844 7.166019 2.939104 4.277223 17 C 1.718449 6.332022 9.531959 4.987416 5.952526 18 C 2.540095 6.337897 8.790230 4.084412 5.353958 19 C 8.187594 11.551866 12.269206 7.978399 9.147635 20 C 3.984893 7.620001 9.491373 4.757906 6.052840 21 C 4.699829 8.700056 10.840981 6.074017 7.037499 22 C 6.072426 9.922757 11.639066 6.958492 7.939412 23 C 6.758343 10.191166 11.225362 6.762267 7.981734 24 C 6.291580 9.292255 9.928752 5.611225 7.128544 25 C 4.977366 7.977324 8.990318 4.477359 6.114845 26 C 5.273262 2.370106 3.620679 2.360342 3.013551 27 C 6.427481 3.618571 2.346054 2.654102 3.657523 28 C 7.590123 4.070470 1.346177 4.036954 4.669363 29 C 7.835442 3.614045 2.349921 4.948086 5.140427 30 C 6.923294 2.343832 3.605760 4.796888 4.701971 31 C 5.609930 1.357046 4.059774 3.683189 3.673753 32 H 8.040500 6.914138 6.821246 4.791934 3.126520 33 H 6.811634 3.416812 5.066172 4.309442 2.133410 34 H 4.120403 4.772780 5.744828 0.977179 3.236969 35 H 2.847219 2.277794 6.220406 3.354961 4.117789 36 H 2.453750 7.245137 10.610539 6.050296 6.880791 37 H 4.423552 8.705985 11.364833 6.574009 7.288896 38 H 6.769145 10.780660 12.684741 7.977844 8.784613 39 H 7.115254 9.734658 9.771616 5.798493 7.453932 40 H 4.919218 7.364979 7.985772 3.632931 5.623200 41 H 6.569926 4.507313 2.584688 2.260652 3.777627 42 H 8.867061 4.503062 2.590630 5.991024 6.107784 43 H 7.359309 2.554554 4.506071 5.763337 5.428333 44 H 4.184216 2.295578 6.143216 3.359157 2.073845 45 H 3.537481 3.824169 6.767021 2.722676 2.043848 46 H 4.194079 4.642670 5.468906 2.622218 5.180109 47 H 3.433993 4.388664 6.570145 3.939315 5.960975 48 H 4.592939 3.472680 4.882119 3.366123 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430857 0.000000 9 N 9.147772 11.234558 7.628359 0.000000 10 C 1.317518 1.358390 5.736858 9.918276 0.000000 11 C 2.200682 1.319373 5.664839 11.310485 2.087643 12 C 2.439517 3.602998 3.364789 10.018081 3.476899 13 C 3.301710 4.418557 2.967523 10.000764 4.296876 14 C 4.615064 5.900373 2.476531 10.045627 5.733447 15 C 5.743275 6.937706 3.180553 10.374612 6.788142 16 C 4.727978 6.441558 1.300600 8.885654 5.997645 17 C 6.066143 8.066637 2.302805 7.749472 7.378354 18 C 5.261671 7.380583 1.381653 6.857168 6.564609 19 C 8.223141 10.367829 6.488263 1.157375 9.079014 20 C 5.635074 7.868842 2.467386 5.383664 6.855769 21 C 6.538496 8.783873 3.729571 4.825821 7.713871 22 C 7.252802 9.497892 4.874482 3.505067 8.320299 23 C 7.172238 9.381737 5.086602 2.591389 8.148440 24 C 6.356379 8.528146 4.254213 3.505784 7.336747 25 C 5.535331 7.732966 2.876032 4.827176 6.649507 26 C 4.024844 4.375997 4.427238 11.338634 4.659370 27 C 4.397816 4.489354 5.188984 11.516491 4.785118 28 C 5.478941 5.063068 6.534929 12.831987 5.629686 29 C 6.168923 5.515442 7.205522 13.914996 6.300100 30 C 5.909835 5.419576 6.682268 13.777844 6.204821 31 C 4.904935 4.867887 5.356782 12.554338 5.432217 32 H 2.098250 2.150949 6.358893 9.621228 1.081043 33 H 3.229598 2.145820 6.159270 12.256658 3.146701 34 H 3.247303 5.034958 1.921897 8.151839 4.388977 35 H 5.092101 6.132461 3.316682 10.937184 6.148055 36 H 6.940808 8.961176 3.345228 7.701379 8.237512 37 H 6.908952 9.105154 4.065541 5.629591 8.107643 38 H 8.080355 10.303757 5.830701 3.487061 9.114983 39 H 6.612232 8.674820 4.894373 3.488425 7.473505 40 H 5.129893 7.225087 2.532082 5.640191 6.222786 41 H 4.192898 4.561568 4.940465 10.718489 4.593398 42 H 7.114401 6.239495 8.278163 14.917351 7.123303 43 H 6.703170 6.085437 7.437893 14.684250 6.970106 44 H 3.265669 3.955745 4.074328 10.945510 4.121023 45 H 2.526165 4.182536 2.756127 9.189978 3.750469 46 H 5.640569 6.967649 3.005555 9.657155 6.670418 47 H 6.641362 7.925719 3.474122 10.553505 7.747651 48 H 6.090961 6.952276 4.187125 11.338824 6.994989 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390281 1.551730 0.000000 14 C 4.799089 2.544551 1.563243 0.000000 15 C 5.897310 3.918864 2.562479 1.535149 0.000000 16 C 5.462283 2.976792 2.526438 1.506924 2.481681 17 C 7.238801 4.809011 4.825392 3.916775 4.665156 18 C 6.685562 4.390995 4.275304 3.672910 4.351006 19 C 10.357010 8.948270 8.923171 8.919982 9.277782 20 C 7.390453 5.362321 5.285303 4.937232 5.489312 21 C 8.367559 6.395661 6.522413 6.143093 6.775300 22 C 9.239806 7.469648 7.586617 7.340311 7.892774 23 C 9.240829 7.658412 7.620769 7.538751 7.942751 24 C 8.365782 6.821885 6.596708 6.599954 6.885925 25 C 7.398159 5.630779 5.345506 5.240334 5.575110 26 C 3.312809 2.515548 1.525464 2.537308 2.998126 27 C 3.737093 3.583752 2.536301 3.621044 3.662777 28 C 4.395134 4.718871 3.806042 4.763717 4.652212 29 C 4.696275 5.076328 4.348338 5.118546 5.092275 30 C 4.360253 4.386168 3.844251 4.417104 4.634696 31 C 3.670228 3.103745 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222020 6.637348 7.638463 33 H 1.080376 2.860915 3.596819 4.875078 5.921825 34 H 4.398261 2.663176 1.930604 2.483078 3.078363 35 H 4.911003 2.738478 2.163867 1.091745 2.153379 36 H 8.161798 5.770143 5.884914 4.952567 5.661695 37 H 8.608402 6.547812 6.811007 6.305412 7.047640 38 H 10.071873 8.327692 8.545687 8.269211 8.869925 39 H 8.615454 7.278409 6.938669 7.076336 7.228992 40 H 6.857536 5.149478 4.634164 4.619146 4.804570 41 H 4.031717 3.830087 2.733258 3.865107 3.816627 42 H 5.526338 6.123266 5.431144 6.168451 6.055148 43 H 5.001510 5.062517 4.689727 5.088634 5.345510 44 H 2.721196 1.089682 2.184856 2.813655 4.225619 45 H 3.297903 1.089290 2.176761 2.737404 4.183098 46 H 6.078101 4.222280 2.783733 2.169244 1.091266 47 H 6.848143 4.710952 3.512018 2.171325 1.091859 48 H 5.883788 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717630 3.027202 2.500960 3.716560 1.399086 22 C 5.973097 4.402264 3.771760 2.452007 2.418985 23 C 6.320177 5.196429 4.265790 1.434015 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869695 6.254474 5.762253 10.289558 6.767927 27 C 4.877447 7.243598 6.562386 10.531960 7.378776 28 C 6.126998 8.530914 7.911043 11.867719 8.756117 29 C 6.576006 8.989268 8.554286 12.911489 9.549883 30 C 5.870041 8.218755 7.962996 12.723881 9.093441 31 C 4.531298 6.861279 6.611913 11.480064 7.764794 32 H 6.783679 7.981180 7.079257 8.876220 7.159719 33 H 5.740071 7.647945 7.230400 11.273098 8.084912 34 H 2.442185 4.191633 3.177035 7.095482 3.782111 35 H 2.120323 4.266944 4.331944 9.798168 5.703137 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820333 2.742082 2.723901 4.581661 2.158265 38 H 6.858926 5.066284 4.644225 2.672822 3.401478 39 H 6.184364 5.870686 4.631902 2.673273 3.401474 40 H 3.784256 4.022101 2.686749 4.590303 2.148010 41 H 4.899967 7.146114 6.291417 9.776869 6.921484 42 H 7.639189 10.054553 9.629835 13.929519 10.619711 43 H 6.510718 8.774864 8.659406 13.612247 9.864809 44 H 3.388148 5.161105 5.010940 9.859707 6.123461 45 H 2.569075 3.955558 3.546960 8.106640 4.479238 46 H 2.769365 4.791860 4.198407 8.597278 5.102262 47 H 2.685193 4.464873 4.392060 9.447342 5.587807 48 H 3.436920 5.698833 5.407258 10.257741 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421838 1.397399 0.000000 25 C 2.410132 2.784463 2.405924 1.384478 0.000000 26 C 8.032401 9.071557 9.026778 7.926133 6.719325 27 C 8.703306 9.610415 9.367385 8.153332 7.070787 28 C 10.083414 10.991866 10.726388 9.491411 8.431884 29 C 10.839663 11.847072 11.707858 10.528282 9.388231 30 C 10.316889 11.423174 11.445987 10.361345 9.133650 31 C 8.963293 10.092322 10.174556 9.141130 7.882821 32 H 7.927603 8.365985 8.089273 7.331483 6.835869 33 H 9.088173 10.046036 10.105988 9.215073 8.166701 34 H 5.106392 5.996892 5.840253 4.727610 3.540179 35 H 6.797109 8.065538 8.393978 7.543051 6.170796 36 H 2.929201 4.246262 5.260319 5.271182 4.275158 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868083 39 H 3.867942 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867266 3.388250 2.140642 1.082823 41 H 8.264931 9.057795 8.683151 7.416198 6.434548 42 H 11.916398 12.913079 12.745503 11.545511 10.426897 43 H 11.040928 12.199298 12.305708 11.267764 10.007584 44 H 7.077506 8.229768 8.540711 7.772478 6.543883 45 H 5.410123 6.503506 6.798525 6.086626 4.905067 46 H 6.455390 7.444981 7.325238 6.172108 4.940524 47 H 6.782288 7.941010 8.096686 7.135016 5.821075 48 H 7.837354 8.942373 8.944898 7.837907 6.554794 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628220 5.615870 6.433813 7.194067 7.204667 33 H 3.163531 3.684404 4.089050 4.080243 3.605644 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037161 4.988916 5.045923 4.093915 36 H 7.308981 8.319228 9.601304 10.029612 9.215255 37 H 8.331943 9.143296 10.509134 11.151442 10.504520 38 H 10.046875 10.631467 12.014657 12.839821 12.369443 39 H 8.150206 8.193489 9.479093 10.608563 10.582984 40 H 5.905626 6.140474 7.479549 8.485613 8.323474 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905805 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163475 1.083327 44 H 2.739238 3.987083 4.919325 4.974342 4.039217 45 H 3.460954 4.488628 5.708053 6.128960 5.423099 46 H 3.319659 3.649157 4.728184 5.434028 5.217849 47 H 4.008034 4.724401 5.634194 5.957530 5.405628 48 H 2.672062 3.194736 3.927611 4.237056 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469383 0.000000 33 H 3.109164 4.161250 0.000000 34 H 4.434734 5.019562 4.977548 0.000000 35 H 2.827616 7.126668 4.781741 3.484903 0.000000 36 H 7.860469 8.791736 8.575376 5.232214 5.211305 37 H 9.129060 8.388688 9.262173 5.634213 6.806499 38 H 11.023187 9.118585 10.880943 7.019112 8.931716 39 H 9.438525 7.378205 9.491170 5.013391 8.081850 40 H 7.131173 6.475549 7.588382 2.757674 5.632771 41 H 3.363395 5.280751 4.246577 3.182432 4.521077 42 H 3.383813 7.972811 4.844604 6.933304 6.052138 43 H 2.132468 7.990626 4.104383 6.554245 4.562396 44 H 2.799275 5.158582 2.679505 3.644384 2.562183 45 H 4.098628 4.601337 3.784805 2.558911 3.028500 46 H 4.242483 7.413631 6.256944 2.654881 3.060090 47 H 4.429262 8.595240 6.840396 3.883497 2.514430 48 H 3.070036 7.888289 5.749615 3.755753 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316949 0.000000 38 H 4.708643 2.456096 0.000000 39 H 6.282623 4.951592 4.297981 0.000000 40 H 4.744283 4.292190 4.950895 2.470334 0.000000 41 H 8.222063 8.816199 10.101202 7.353716 5.458275 42 H 11.090891 12.233706 13.911011 11.584806 9.504035 43 H 9.722471 11.144722 13.113683 11.542259 9.239815 44 H 6.056769 7.088053 9.033728 8.287283 6.107904 45 H 4.864029 5.513190 7.319430 6.656531 4.598587 46 H 5.799458 6.885684 8.469018 6.399314 4.061664 47 H 5.351879 6.962882 8.869220 7.554655 5.163781 48 H 6.692012 8.110930 9.929658 8.105555 5.719740 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477808 5.973420 4.512973 0.000000 45 H 4.571471 7.186706 6.069026 1.770219 0.000000 46 H 3.490841 6.387826 6.051265 4.763360 4.411026 47 H 4.893580 6.870729 5.983910 4.909995 4.828804 48 H 3.557772 5.132190 4.545769 4.418214 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4601941824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000011 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 1486. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000244 0.000000652 0.000000246 2 9 0.000000298 0.000001102 0.000000662 3 9 -0.000000201 0.000000410 -0.000000100 4 8 -0.000000129 -0.000000046 -0.000000192 5 7 0.000000710 -0.000000531 0.000000624 6 7 0.000000751 -0.000000664 0.000000048 7 7 0.000001250 -0.000000439 0.000000522 8 7 -0.000000353 0.000000193 -0.000000140 9 7 -0.000000281 -0.000002127 -0.000000890 10 6 0.000000727 -0.000000557 0.000000282 11 6 0.000000500 0.000000012 0.000000577 12 6 0.000000561 0.000000441 0.000000370 13 6 -0.000000013 0.000000067 0.000000199 14 6 -0.000000036 0.000000968 0.000000001 15 6 -0.000000734 0.000000680 -0.000000137 16 6 0.000000201 0.000000156 0.000000026 17 6 0.000000161 0.000000116 -0.000000025 18 6 -0.000000242 -0.000000178 0.000000191 19 6 -0.000000863 -0.000001477 -0.000001284 20 6 -0.000000298 -0.000000427 -0.000000630 21 6 -0.000000092 -0.000000768 -0.000000257 22 6 -0.000000218 -0.000001086 -0.000000473 23 6 -0.000000136 -0.000001407 -0.000000647 24 6 -0.000000455 -0.000001133 -0.000000620 25 6 -0.000000475 -0.000000618 -0.000000516 26 6 0.000000136 0.000000620 0.000000108 27 6 -0.000000270 0.000000418 0.000000191 28 6 -0.000000218 0.000000628 0.000000118 29 6 0.000000053 0.000000932 0.000000328 30 6 0.000000059 0.000001132 0.000000614 31 6 0.000000361 0.000000792 0.000000343 32 1 0.000000888 -0.000001108 0.000000228 33 1 0.000000855 0.000000249 0.000000653 34 1 -0.000000162 -0.000000118 -0.000000139 35 1 0.000000052 0.000000898 0.000000365 36 1 -0.000000126 0.000000218 0.000000030 37 1 0.000000025 -0.000000565 -0.000000153 38 1 -0.000000117 -0.000001221 -0.000000547 39 1 -0.000000619 -0.000001253 -0.000000910 40 1 -0.000000454 -0.000000615 -0.000000525 41 1 -0.000000271 0.000000121 -0.000000136 42 1 0.000000005 0.000001107 0.000000367 43 1 0.000000284 0.000001396 0.000000710 44 1 0.000000634 0.000000387 0.000000563 45 1 0.000000363 0.000000093 0.000000311 46 1 -0.000000637 0.000000549 -0.000000238 47 1 -0.000000646 0.000001027 -0.000000103 48 1 -0.000000583 0.000000975 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000605 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 0.000000084 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= 5.18D-11 DEPred=-3.40D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.38148697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39777 0.60223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 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-0.00000 0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 0.00000 -0.00000 -3.12662 D102 0.01484 0.00000 -0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D105 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.591812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926448 6.673220 2 9 0 -1.990514 10.818673 2.821749 3 9 0 2.366502 9.377844 -0.055831 4 8 0 1.084619 8.418800 4.468699 5 7 0 1.126010 11.196781 5.089686 6 7 0 2.141824 10.917935 5.937951 7 7 0 2.704279 12.620386 4.567927 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768872 4.254743 11.990729 10 6 0 3.060088 11.794864 5.586326 11 6 0 1.482621 12.211052 4.283774 12 6 0 -0.101962 10.427931 5.115413 13 6 0 -0.055171 9.191396 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368151 7.117333 3.443826 16 6 0 -1.477975 7.879394 5.803050 17 6 0 -2.193708 7.228998 8.033992 18 6 0 -0.874367 7.013049 7.765468 19 6 0 2.985228 4.722715 11.279097 20 6 0 0.121159 6.430271 8.682390 21 6 0 -0.114462 6.371702 10.060249 22 6 0 0.818135 5.810361 10.914301 23 6 0 2.013885 5.302221 10.397585 24 6 0 2.264538 5.362458 9.024170 25 6 0 1.322715 5.922973 8.178255 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178336 9.295795 1.965431 28 6 0 1.282413 9.735489 0.657636 29 6 0 0.319159 10.525740 0.057528 30 6 0 -0.792653 10.886018 0.808260 31 6 0 -0.894028 10.445749 2.114488 32 1 0 4.017879 11.846078 6.084992 33 1 0 0.829219 12.615810 3.524532 34 1 0 0.914569 7.975130 5.322584 35 1 0 -2.207737 8.973996 4.140203 36 1 0 -2.743959 7.003291 8.934624 37 1 0 -1.027604 6.782483 10.475265 38 1 0 0.628755 5.771042 11.980544 39 1 0 3.191939 4.968404 8.625176 40 1 0 1.511635 5.964384 7.112844 41 1 0 1.953739 8.678763 2.398048 42 1 0 0.439327 10.848496 -0.969365 43 1 0 -1.581463 11.502755 0.394724 44 1 0 -0.929559 11.081288 4.840433 45 1 0 -0.240749 10.104614 6.146314 46 1 0 -0.485593 6.499242 3.616788 47 1 0 -2.258750 6.512941 3.627401 48 1 0 -1.376601 7.427120 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916675 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648252 4.234180 4.799413 0.000000 5 N 5.481294 3.872884 5.596758 2.846843 0.000000 6 N 5.975032 5.176561 6.192559 3.085783 1.352474 7 N 7.665003 5.323194 5.657501 4.504051 2.188566 8 N 2.551392 5.245412 7.416437 2.765358 4.374323 9 N 9.342164 12.661986 13.165577 9.006970 10.139082 10 C 7.252798 5.839899 6.177134 4.068092 2.084469 11 C 6.630489 4.017326 5.257422 3.817562 1.343656 12 C 4.117657 2.996699 5.825612 2.421326 1.449036 13 C 4.045110 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697958 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166020 2.939105 4.277228 17 C 1.718449 6.332025 9.531962 4.987421 5.952542 18 C 2.540095 6.337895 8.790234 4.084416 5.353964 19 C 8.187594 11.551859 12.269215 7.978400 9.147623 20 C 3.984893 7.619997 9.491378 4.757909 6.052839 21 C 4.699828 8.700058 10.840994 6.074030 7.037518 22 C 6.072425 9.922757 11.639080 6.958502 7.939423 23 C 6.758344 10.191160 11.225371 6.762269 7.981725 24 C 6.291581 9.292243 9.928754 5.611217 7.128516 25 C 4.977367 7.977313 8.990317 4.477348 6.114818 26 C 5.273267 2.370106 3.620679 2.360342 3.013547 27 C 6.427483 3.618570 2.346054 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835444 3.614045 2.349921 4.948086 5.140420 30 C 6.923297 2.343832 3.605760 4.796888 4.701963 31 C 5.609935 1.357046 4.059773 3.683189 3.673746 32 H 8.040535 6.914124 6.821212 4.791936 3.126520 33 H 6.811636 3.416797 5.066228 4.309475 2.133410 34 H 4.120409 4.772779 5.744829 0.977179 3.236971 35 H 2.847219 2.277793 6.220406 3.354961 4.117786 36 H 2.453750 7.245140 10.610542 6.050302 6.880811 37 H 4.423549 8.705994 11.364851 6.574028 7.288932 38 H 6.769144 10.780662 12.684759 7.977860 8.784636 39 H 7.115256 9.734641 9.771611 5.798476 7.453887 40 H 4.919221 7.364963 7.985763 3.632906 5.623153 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867062 4.503062 2.590630 5.991024 6.107777 43 H 7.359312 2.554553 4.506071 5.763337 5.428324 44 H 4.184227 2.295578 6.143219 3.359158 2.073844 45 H 3.537504 3.824172 6.767020 2.722675 2.043849 46 H 4.194068 4.642668 5.468905 2.622216 5.180112 47 H 3.433973 4.388663 6.570147 3.939314 5.960976 48 H 4.592927 3.472678 4.882122 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430864 0.000000 9 N 9.147761 11.234559 7.628360 0.000000 10 C 1.317518 1.358390 5.736865 9.918275 0.000000 11 C 2.200682 1.319373 5.664841 11.310479 2.087643 12 C 2.439518 3.602997 3.364780 10.018062 3.476899 13 C 3.301702 4.418565 2.967521 10.000760 4.296875 14 C 4.615063 5.900377 2.476532 10.045630 5.733449 15 C 5.743271 6.937715 3.180562 10.374631 6.788144 16 C 4.727988 6.441567 1.300600 8.885655 5.997657 17 C 6.066175 8.066657 2.302805 7.749472 7.378386 18 C 5.261688 7.380597 1.381654 6.857168 6.564629 19 C 8.223133 10.367832 6.488264 1.157375 9.079016 20 C 5.635084 7.868853 2.467387 5.383664 6.855785 21 C 6.538533 8.783904 3.729573 4.825821 7.713913 22 C 7.252829 9.497918 4.874484 3.505067 8.320334 23 C 7.172235 9.381743 5.086603 2.591389 8.148446 24 C 6.356346 8.528130 4.254212 3.505784 7.336724 25 C 5.535300 7.732951 2.876031 4.827176 6.649486 26 C 4.024826 4.376000 4.427238 11.338633 4.659358 27 C 4.397791 4.489365 5.188986 11.516496 4.785103 28 C 5.478913 5.063074 6.534931 12.831993 5.629665 29 C 6.168898 5.515437 7.205523 13.914999 6.300077 30 C 5.909815 5.419564 6.682267 13.777842 6.204799 31 C 4.904919 4.867877 5.356780 12.554335 5.432200 32 H 2.098250 2.150949 6.358903 9.621232 1.081043 33 H 3.229598 2.145821 6.159270 12.256651 3.146701 34 H 3.247296 5.034975 1.921899 8.151839 4.388984 35 H 5.092100 6.132456 3.316681 10.937182 6.148052 36 H 6.940847 8.961199 3.345228 7.701380 8.237550 37 H 6.909012 9.105202 4.065545 5.629590 8.107707 38 H 8.080397 10.303796 5.830703 3.487061 9.115034 39 H 6.612174 8.674786 4.894371 3.488425 7.473456 40 H 5.129833 7.225052 2.532080 5.640190 6.222738 41 H 4.192873 4.561588 4.940468 10.718497 4.593387 42 H 7.114375 6.239488 8.278164 14.917355 7.123277 43 H 6.703152 6.085418 7.437891 14.684247 6.970083 44 H 3.265673 3.955737 4.074314 10.945487 4.121023 45 H 2.526175 4.182536 2.756115 9.189953 3.750475 46 H 5.640564 6.967665 3.005568 9.657180 6.670423 47 H 6.641360 7.925726 3.474132 10.553527 7.747653 48 H 6.090953 6.952283 4.187134 11.338844 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390292 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897320 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976793 2.526439 1.506924 2.481680 17 C 7.238811 4.809020 4.825396 3.916775 4.665152 18 C 6.685568 4.390993 4.275305 3.672912 4.351010 19 C 10.357005 8.948252 8.923167 8.919985 9.277800 20 C 7.390456 5.362312 5.285302 4.937234 5.489322 21 C 8.367577 6.395667 6.522420 6.143096 6.775305 22 C 9.239820 7.469647 7.586622 7.340315 7.892783 23 C 9.240826 7.658397 7.620766 7.538754 7.942768 24 C 8.365763 6.821856 6.596697 6.599955 6.885946 25 C 7.398141 5.630750 5.345494 5.240335 5.575130 26 C 3.312820 2.515548 1.525465 2.537308 2.998126 27 C 3.737115 3.583752 2.536301 3.621044 3.662778 28 C 4.395154 4.718871 3.806042 4.763717 4.652212 29 C 4.696283 5.076328 4.348339 5.118546 5.092275 30 C 4.360251 4.386168 3.844252 4.417104 4.634695 31 C 3.670226 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222016 6.637349 7.638462 33 H 1.080377 2.860912 3.596837 4.875083 5.921841 34 H 4.398277 2.663172 1.930603 2.483080 3.078369 35 H 4.910997 2.738476 2.163866 1.091745 2.153379 36 H 8.161810 5.770154 5.884919 4.952567 5.661689 37 H 8.608434 6.547833 6.811023 6.305416 7.047640 38 H 10.071896 8.327700 8.545696 8.269215 8.869932 39 H 8.615422 7.278369 6.938650 7.076337 7.229018 40 H 6.857503 5.149435 4.634142 4.619146 4.804597 41 H 4.031747 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123266 5.431144 6.168451 6.055147 43 H 5.001501 5.062517 4.689727 5.088633 5.345508 44 H 2.721185 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176761 2.737405 4.183100 46 H 6.078117 4.222279 2.783732 2.169244 1.091266 47 H 6.848150 4.710951 3.512017 2.171325 1.091859 48 H 5.883799 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289557 6.767928 27 C 4.877448 7.243602 6.562389 10.531965 7.378780 28 C 6.126999 8.530917 7.911047 11.867725 8.756121 29 C 6.576007 8.989271 8.554288 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723880 9.093441 31 C 4.531299 6.861282 6.611913 11.480061 7.764793 32 H 6.783693 7.981218 7.079283 8.876226 7.159740 33 H 5.740073 7.647945 7.230400 11.273092 8.084909 34 H 2.442188 4.191639 3.177039 7.095483 3.782114 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742077 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644225 2.672822 3.401479 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784256 4.022105 2.686750 4.590302 2.148010 41 H 4.899968 7.146117 6.291421 9.776876 6.921489 42 H 7.639190 10.054555 9.629837 13.929523 10.619714 43 H 6.510718 8.774866 8.659406 13.612244 9.864808 44 H 3.388144 5.161107 5.010932 9.859685 6.123447 45 H 2.569078 3.955571 3.546957 8.106616 4.479225 46 H 2.769365 4.791857 4.198415 8.597302 5.102276 47 H 2.685191 4.464864 4.392063 9.447362 5.587818 48 H 3.436920 5.698829 5.407262 10.257760 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032409 9.071563 9.026778 7.926126 6.719317 27 C 8.703317 9.610425 9.367390 8.153329 7.070782 28 C 10.083425 10.991877 10.726393 9.491410 8.431880 29 C 10.839672 11.847080 11.707861 10.528279 9.388226 30 C 10.316895 11.423179 11.445986 10.361338 9.133643 31 C 8.963298 10.092326 10.174553 9.141121 7.882812 32 H 7.927655 8.366031 8.089284 7.331460 6.835849 33 H 9.088181 10.046042 10.105983 9.215058 8.166686 34 H 5.106404 5.996902 5.840254 4.727601 3.540168 35 H 6.797109 8.065538 8.393977 7.543049 6.170794 36 H 2.929196 4.246259 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264944 9.057808 8.683158 7.416196 6.434544 42 H 11.916407 12.913088 12.745507 11.545508 10.426893 43 H 11.040932 12.199301 12.305705 11.267756 10.007576 44 H 7.077504 8.229762 8.540691 7.772447 6.543852 45 H 5.410127 6.503503 6.798504 6.086589 4.905031 46 H 6.455400 7.444996 7.325261 6.172137 4.940551 47 H 6.782289 7.941017 8.096705 7.135044 5.821101 48 H 7.837360 8.942383 8.944915 7.837928 6.554814 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628203 5.615846 6.433782 7.194035 7.204640 33 H 3.163559 3.684451 4.089099 4.080278 3.605660 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308985 8.319232 9.601307 10.029615 9.215257 37 H 8.331958 9.143313 10.509151 11.151456 10.504532 38 H 10.046886 10.631482 12.014672 12.839833 12.369451 39 H 8.150193 8.193480 9.479086 10.608555 10.582973 40 H 5.905610 6.140460 7.479538 8.485603 8.323462 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919328 4.974346 4.039220 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469363 0.000000 33 H 3.109175 4.161250 0.000000 34 H 4.434734 5.019566 4.977569 0.000000 35 H 2.827616 7.126665 4.781733 3.484904 0.000000 36 H 7.860472 8.791782 8.575376 5.232220 5.211304 37 H 9.129072 8.388766 9.262191 5.634231 6.806501 38 H 11.023195 9.118649 10.880955 7.019126 8.931716 39 H 9.438511 7.378151 9.491146 5.013375 8.081847 40 H 7.131158 6.475498 7.588357 2.757648 5.632769 41 H 3.363395 5.280731 4.246629 3.182433 4.521078 42 H 3.383813 7.972776 4.844638 6.933304 6.052139 43 H 2.132467 7.990598 4.104385 6.554245 4.562396 44 H 2.799277 5.158582 2.679488 3.644378 2.562176 45 H 4.098630 4.601345 3.784796 2.558905 3.028501 46 H 4.242481 7.413632 6.256968 2.654889 3.060090 47 H 4.429261 8.595241 6.840406 3.883503 2.514430 48 H 3.070035 7.888283 5.749634 3.755760 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316938 0.000000 38 H 4.708637 2.456096 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744290 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816218 10.101220 7.353708 5.458261 42 H 11.090893 12.233720 13.911023 11.584799 9.504026 43 H 9.722472 11.144731 13.113689 11.542247 9.239803 44 H 6.056773 7.088065 9.033728 8.287242 6.107863 45 H 4.864045 5.513212 7.319435 6.656483 4.598537 46 H 5.799453 6.885688 8.469029 6.399348 4.061699 47 H 5.351867 6.962873 8.869221 7.554691 5.163819 48 H 6.692005 8.110931 9.929666 8.105582 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973424 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770219 0.000000 46 H 3.490841 6.387824 6.051262 4.763356 4.411026 47 H 4.893583 6.870729 5.983909 4.909989 4.828805 48 H 3.557777 5.132190 4.545767 4.418211 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598510718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000061 0.000000644 0.000000215 2 9 0.000000290 0.000001090 0.000000655 3 9 -0.000000251 0.000000424 -0.000000068 4 8 -0.000000153 -0.000000061 -0.000000097 5 7 0.000000552 -0.000000419 0.000000589 6 7 0.000000486 -0.000000433 0.000000141 7 7 0.000001376 -0.000000442 0.000000585 8 7 -0.000000296 0.000000176 -0.000000434 9 7 -0.000000389 -0.000002091 -0.000000988 10 6 0.000000904 -0.000000598 0.000000207 11 6 0.000000634 -0.000000214 0.000000585 12 6 0.000000528 0.000000267 0.000000382 13 6 0.000000025 0.000000392 0.000000181 14 6 -0.000000150 0.000000615 0.000000191 15 6 -0.000000579 0.000000751 -0.000000104 16 6 -0.000000032 0.000000359 0.000000028 17 6 -0.000000139 0.000000208 -0.000000005 18 6 -0.000000344 -0.000000115 0.000000100 19 6 -0.000000708 -0.000001531 -0.000001175 20 6 -0.000000181 -0.000000508 -0.000000434 21 6 -0.000000055 -0.000000756 -0.000000102 22 6 -0.000000004 -0.000001146 -0.000000571 23 6 -0.000000382 -0.000001298 -0.000000654 24 6 -0.000000507 -0.000001148 -0.000000559 25 6 -0.000000267 -0.000000788 -0.000000548 26 6 0.000000057 0.000000524 0.000000248 27 6 -0.000000168 0.000000420 0.000000071 28 6 -0.000000251 0.000000660 0.000000128 29 6 0.000000045 0.000000920 0.000000367 30 6 0.000000178 0.000001110 0.000000486 31 6 0.000000293 0.000000833 0.000000419 32 1 0.000000889 -0.000001058 0.000000235 33 1 0.000000830 0.000000241 0.000000575 34 1 -0.000000116 -0.000000117 -0.000000171 35 1 0.000000012 0.000000878 0.000000342 36 1 -0.000000065 0.000000194 0.000000036 37 1 -0.000000001 -0.000000484 -0.000000180 38 1 -0.000000095 -0.000001177 -0.000000587 39 1 -0.000000665 -0.000001297 -0.000000911 40 1 -0.000000518 -0.000000612 -0.000000589 41 1 -0.000000243 0.000000119 -0.000000130 42 1 -0.000000016 0.000001096 0.000000407 43 1 0.000000276 0.000001378 0.000000702 44 1 0.000000647 0.000000399 0.000000581 45 1 0.000000455 0.000000070 0.000000257 46 1 -0.000000711 0.000000548 -0.000000280 47 1 -0.000000674 0.000001003 -0.000000111 48 1 -0.000000577 0.000000971 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000060 Search for a local minimum. Step number 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= -2.64D-11 DEPred=-4.59D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.82262821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71700 0.28300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 -0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 -0.00000 0.00000 -0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 -0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 -0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A11 2.15209 0.00000 -0.00000 0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91598 0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 0.00000 1.89655 A21 1.91536 0.00000 -0.00000 0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 -0.00000 0.00000 0.00000 1.92790 A27 1.94757 0.00000 -0.00000 0.00000 0.00000 1.94757 A28 1.93276 -0.00000 -0.00000 0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 0.00000 -0.00000 0.00000 1.92372 A34 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 -0.00000 0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 0.00000 0.00000 -0.00000 0.00000 2.14180 A41 2.15773 -0.00000 -0.00000 0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 -0.00000 0.00000 2.10949 A44 2.24527 0.00000 -0.00000 0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 -0.00000 0.00000 0.00000 2.20651 A48 2.11248 0.00000 0.00000 -0.00000 0.00000 2.11248 A49 2.09401 0.00000 -0.00000 0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 0.00000 2.07669 A51 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 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=-6.726019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926451 6.673221 2 9 0 -1.990518 10.818670 2.821745 3 9 0 2.366506 9.377850 -0.055828 4 8 0 1.084618 8.418804 4.468701 5 7 0 1.126006 11.196781 5.089689 6 7 0 2.141813 10.917938 5.937963 7 7 0 2.704283 12.620379 4.567932 8 7 0 -0.492100 7.381577 6.489918 9 7 0 3.768875 4.254743 11.990724 10 6 0 3.060083 11.794862 5.586338 11 6 0 1.482626 12.211046 4.283773 12 6 0 -0.101967 10.427932 5.115412 13 6 0 -0.055173 9.191397 4.179112 14 6 0 -1.350968 8.338840 4.373505 15 6 0 -1.368149 7.117332 3.443825 16 6 0 -1.477976 7.879393 5.803049 17 6 0 -2.193707 7.229001 8.033993 18 6 0 -0.874367 7.013050 7.765468 19 6 0 2.985230 4.722715 11.279093 20 6 0 0.121160 6.430271 8.682389 21 6 0 -0.114456 6.371711 10.060249 22 6 0 0.818141 5.810370 10.914301 23 6 0 2.013887 5.302221 10.397582 24 6 0 2.264535 5.362449 9.024166 25 6 0 1.322711 5.922965 8.178252 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178337 9.295798 1.965433 28 6 0 1.282415 9.735492 0.657638 29 6 0 0.319160 10.525741 0.057528 30 6 0 -0.792654 10.886017 0.808258 31 6 0 -0.894030 10.445747 2.114486 32 1 0 4.017870 11.846077 6.085011 33 1 0 0.829230 12.615801 3.524523 34 1 0 0.914568 7.975133 5.322585 35 1 0 -2.207739 8.973993 4.140201 36 1 0 -2.743957 7.003296 8.934626 37 1 0 -1.027594 6.782500 10.475266 38 1 0 0.628766 5.771057 11.980544 39 1 0 3.191932 4.968388 8.625170 40 1 0 1.511627 5.964369 7.112840 41 1 0 1.953740 8.678767 2.398051 42 1 0 0.439329 10.848497 -0.969365 43 1 0 -1.581465 11.502752 0.394720 44 1 0 -0.929562 11.081291 4.840429 45 1 0 -0.240758 10.104617 6.146312 46 1 0 -0.485590 6.499243 3.616788 47 1 0 -2.258747 6.512938 3.627401 48 1 0 -1.376600 7.427118 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648251 4.234180 4.799413 0.000000 5 N 5.481289 3.872888 5.596758 2.846840 0.000000 6 N 5.975022 5.176565 6.192567 3.085785 1.352474 7 N 7.664999 5.323202 5.657494 4.504042 2.188566 8 N 2.551392 5.245413 7.416436 2.765357 4.374322 9 N 9.342163 12.661987 13.165572 9.006968 10.139079 10 C 7.252789 5.839905 6.177138 4.068088 2.084470 11 C 6.630486 4.017333 5.257412 3.817553 1.343656 12 C 4.117654 2.996700 5.825611 2.421325 1.449036 13 C 4.045108 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697960 3.804501 5.595101 2.959775 5.056835 16 C 1.734685 4.217845 7.166021 2.939105 4.277226 17 C 1.718449 6.332024 9.531962 4.987420 5.952537 18 C 2.540095 6.337896 8.790233 4.084414 5.353959 19 C 8.187594 11.551860 12.269210 7.978398 9.147620 20 C 3.984893 7.619998 9.491376 4.757907 6.052835 21 C 4.699829 8.700057 10.840990 6.074026 7.037508 22 C 6.072426 9.922756 11.639075 6.958498 7.939414 23 C 6.758343 10.191161 11.225367 6.762267 7.981722 24 C 6.291581 9.292246 9.928753 5.611219 7.128519 25 C 4.977367 7.977316 8.990317 4.477351 6.114821 26 C 5.273266 2.370106 3.620679 2.360342 3.013548 27 C 6.427483 3.618570 2.346054 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669359 29 C 7.835445 3.614045 2.349921 4.948086 5.140422 30 C 6.923298 2.343832 3.605760 4.796888 4.701967 31 C 5.609934 1.357046 4.059773 3.683188 3.673749 32 H 8.040524 6.914130 6.821220 4.791934 3.126520 33 H 6.811638 3.416805 5.066207 4.309464 2.133410 34 H 4.120408 4.772780 5.744829 0.977179 3.236968 35 H 2.847219 2.277793 6.220408 3.354961 4.117786 36 H 2.453750 7.245140 10.610541 6.050300 6.880804 37 H 4.423550 8.705991 11.364845 6.574022 7.288917 38 H 6.769144 10.780660 12.684752 7.977854 8.784623 39 H 7.115255 9.734646 9.771612 5.798481 7.453895 40 H 4.919220 7.364968 7.985766 3.632913 5.623164 41 H 6.569928 4.507313 2.584688 2.260651 3.777625 42 H 8.867063 4.503062 2.590630 5.991024 6.107779 43 H 7.359312 2.554553 4.506071 5.763337 5.428329 44 H 4.184227 2.295579 6.143216 3.359157 2.073844 45 H 3.537498 3.824170 6.767020 2.722677 2.043849 46 H 4.194070 4.642667 5.468906 2.622217 5.180110 47 H 3.433977 4.388662 6.570149 3.939315 5.960975 48 H 4.592930 3.472676 4.882124 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430859 0.000000 9 N 9.147755 11.234548 7.628360 0.000000 10 C 1.317518 1.358390 5.736859 9.918264 0.000000 11 C 2.200681 1.319373 5.664838 11.310473 2.087643 12 C 2.439517 3.602998 3.364782 10.018064 3.476899 13 C 3.301704 4.418562 2.967521 10.000760 4.296875 14 C 4.615062 5.900376 2.476532 10.045629 5.733447 15 C 5.743272 6.937712 3.180561 10.374628 6.788143 16 C 4.727984 6.441564 1.300600 8.885654 5.997652 17 C 6.066163 8.066650 2.302805 7.749472 7.378374 18 C 5.261679 7.380590 1.381654 6.857167 6.564619 19 C 8.223127 10.367821 6.488264 1.157375 9.079005 20 C 5.635075 7.868844 2.467387 5.383663 6.855774 21 C 6.538515 8.783888 3.729572 4.825820 7.713893 22 C 7.252814 9.497902 4.874483 3.505066 8.320315 23 C 7.172228 9.381732 5.086603 2.591389 8.148434 24 C 6.356349 8.528127 4.254213 3.505784 7.336722 25 C 5.535303 7.732949 2.876032 4.827176 6.649485 26 C 4.024832 4.375999 4.427237 11.338631 4.659362 27 C 4.397798 4.489360 5.188986 11.516493 4.785107 28 C 5.478921 5.063070 6.534930 12.831989 5.629671 29 C 6.168906 5.515438 7.205522 13.914996 6.300084 30 C 5.909822 5.419569 6.682267 13.777841 6.204807 31 C 4.904925 4.867882 5.356781 12.554334 5.432207 32 H 2.098250 2.150949 6.358895 9.621217 1.081043 33 H 3.229598 2.145821 6.159268 12.256646 3.146701 34 H 3.247295 5.034967 1.921898 8.151837 4.388978 35 H 5.092099 6.132458 3.316681 10.937182 6.148053 36 H 6.940833 8.961192 3.345228 7.701380 8.237537 37 H 6.908988 9.105182 4.065544 5.629590 8.107681 38 H 8.080377 10.303776 5.830702 3.487061 9.115009 39 H 6.612184 8.674788 4.894372 3.488425 7.473462 40 H 5.129846 7.225057 2.532081 5.640190 6.222746 41 H 4.192879 4.561578 4.940467 10.718493 4.593388 42 H 7.114383 6.239490 8.278164 14.917352 7.123285 43 H 6.703159 6.085427 7.437892 14.684246 6.970092 44 H 3.265672 3.955740 4.074318 10.945492 4.121023 45 H 2.526173 4.182536 2.756118 9.189958 3.750473 46 H 5.640565 6.967659 3.005567 9.657176 6.670420 47 H 6.641360 7.925724 3.474130 10.553523 7.747652 48 H 6.090956 6.952281 4.187133 11.338841 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390289 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897317 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976793 2.526439 1.506924 2.481681 17 C 7.238808 4.809018 4.825395 3.916775 4.665153 18 C 6.685564 4.390993 4.275304 3.672912 4.351010 19 C 10.356998 8.948254 8.923167 8.919984 9.277797 20 C 7.390451 5.362313 5.285302 4.937234 5.489321 21 C 8.367567 6.395663 6.522417 6.143096 6.775306 22 C 9.239810 7.469645 7.586620 7.340314 7.892783 23 C 9.240820 7.658399 7.620766 7.538753 7.942765 24 C 8.365763 6.821863 6.596699 6.599955 6.885943 25 C 7.398141 5.630757 5.345497 5.240335 5.575127 26 C 3.312816 2.515548 1.525465 2.537308 2.998126 27 C 3.737106 3.583751 2.536301 3.621044 3.662779 28 C 4.395146 4.718870 3.806042 4.763718 4.652214 29 C 4.696281 5.076328 4.348339 5.118547 5.092276 30 C 4.360253 4.386168 3.844252 4.417104 4.634695 31 C 3.670229 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222017 6.637348 7.638462 33 H 1.080377 2.860913 3.596831 4.875082 5.921836 34 H 4.398270 2.663173 1.930603 2.483081 3.078369 35 H 4.910999 2.738476 2.163866 1.091745 2.153379 36 H 8.161807 5.770151 5.884918 4.952567 5.661691 37 H 8.608421 6.547825 6.811017 6.305415 7.047642 38 H 10.071882 8.327695 8.545692 8.269214 8.869932 39 H 8.615425 7.278379 6.938655 7.076337 7.229013 40 H 6.857509 5.149447 4.634149 4.619147 4.804592 41 H 4.031735 3.830086 2.733258 3.865108 3.816631 42 H 5.526343 6.123266 5.431144 6.168452 6.055148 43 H 5.001506 5.062517 4.689727 5.088634 5.345508 44 H 2.721188 1.089682 2.184855 2.813652 4.225616 45 H 3.297900 1.089290 2.176761 2.737404 4.183099 46 H 6.078111 4.222279 2.783732 2.169244 1.091266 47 H 6.848148 4.710951 3.512018 2.171325 1.091859 48 H 5.883796 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533179 1.473584 4.226289 0.000000 21 C 4.717631 3.027201 2.500961 3.716560 1.399087 22 C 5.973098 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762254 10.289555 6.767927 27 C 4.877448 7.243601 6.562388 10.531962 7.378778 28 C 6.126999 8.530916 7.911046 11.867722 8.756119 29 C 6.576007 8.989271 8.554288 12.911489 9.549885 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783687 7.981204 7.079270 8.876211 7.159726 33 H 5.740073 7.647946 7.230399 11.273087 8.084907 34 H 2.442187 4.191637 3.177038 7.095481 3.782113 35 H 2.120322 4.266944 4.331944 9.798166 5.703136 36 H 3.489560 1.079285 2.205083 6.597056 2.932725 37 H 4.820335 2.742079 2.723901 4.581660 2.158266 38 H 6.858927 5.066283 4.644225 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784256 4.022104 2.686750 4.590302 2.148010 41 H 4.899968 7.146117 6.291420 9.776872 6.921487 42 H 7.639190 10.054555 9.629837 13.929520 10.619713 43 H 6.510719 8.774866 8.659407 13.612243 9.864808 44 H 3.388147 5.161109 5.010936 9.859689 6.123451 45 H 2.569077 3.955568 3.546958 8.106621 4.479228 46 H 2.769365 4.791859 4.198415 8.597299 5.102275 47 H 2.685191 4.464867 4.392063 9.447358 5.587817 48 H 3.436919 5.698831 5.407262 10.257757 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032406 9.071560 9.026777 7.926127 6.719319 27 C 8.703313 9.610421 9.367387 8.153329 7.070783 28 C 10.083421 10.991873 10.726390 9.491410 8.431881 29 C 10.839669 11.847076 11.707859 10.528279 9.388227 30 C 10.316892 11.423176 11.445986 10.361340 9.133645 31 C 8.963296 10.092324 10.174553 9.141123 7.882814 32 H 7.927631 8.366007 8.089269 7.331457 6.835846 33 H 9.088175 10.046036 10.105978 9.215058 8.166686 34 H 5.106400 5.996898 5.840253 4.727603 3.540171 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929199 4.246261 5.260320 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264940 9.057803 8.683155 7.416196 6.434545 42 H 11.916404 12.913084 12.745505 11.545508 10.426894 43 H 11.040931 12.199299 12.305705 11.267758 10.007578 44 H 7.077504 8.229762 8.540696 7.772455 6.543861 45 H 5.410124 6.503502 6.798509 6.086599 4.905041 46 H 6.455400 7.444995 7.325258 6.172132 4.940546 47 H 6.782291 7.941017 8.096702 7.135039 5.821096 48 H 7.837360 8.942383 8.944913 7.837925 6.554811 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628209 5.615852 6.433791 7.194045 7.204650 33 H 3.163550 3.684434 4.089081 4.080266 3.605656 34 H 3.200498 3.617209 4.999590 5.880556 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093916 36 H 7.308984 8.319231 9.601307 10.029615 9.215257 37 H 8.331953 9.143307 10.509145 11.151452 10.504528 38 H 10.046881 10.631476 12.014666 12.839828 12.369447 39 H 8.150196 8.193482 9.479088 10.608557 10.582976 40 H 5.905615 6.140464 7.479541 8.485606 8.323466 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987082 4.919325 4.974343 4.039218 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319658 3.649157 4.728184 5.434026 5.217846 47 H 4.008034 4.724404 5.634197 5.957532 5.405628 48 H 2.672064 3.194741 3.927615 4.237058 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469370 0.000000 33 H 3.109173 4.161250 0.000000 34 H 4.434734 5.019561 4.977561 0.000000 35 H 2.827616 7.126665 4.781736 3.484904 0.000000 36 H 7.860472 8.791766 8.575377 5.232219 5.211304 37 H 9.129068 8.388735 9.262183 5.634225 6.806499 38 H 11.023191 9.118619 10.880946 7.019121 8.931715 39 H 9.438515 7.378156 9.491148 5.013379 8.081848 40 H 7.131163 6.475506 7.588361 2.757655 5.632770 41 H 3.363394 5.280734 4.246609 3.182432 4.521079 42 H 3.383813 7.972787 4.844627 6.933304 6.052140 43 H 2.132468 7.990609 4.104387 6.554245 4.562397 44 H 2.799276 5.158582 2.679492 3.644380 2.562178 45 H 4.098629 4.601343 3.784798 2.558908 3.028499 46 H 4.242480 7.413630 6.256960 2.654889 3.060090 47 H 4.429261 8.595240 6.840403 3.883502 2.514430 48 H 3.070034 7.888285 5.749629 3.755760 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316943 0.000000 38 H 4.708640 2.456096 0.000000 39 H 6.282626 4.951592 4.297980 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222066 8.816212 10.101213 7.353710 5.458265 42 H 11.090893 12.233715 13.911018 11.584801 9.504029 43 H 9.722473 11.144728 13.113686 11.542250 9.239807 44 H 6.056775 7.088061 9.033726 8.287253 6.107875 45 H 4.864040 5.513204 7.319431 6.656496 4.598552 46 H 5.799456 6.885690 8.469029 6.399341 4.061692 47 H 5.351871 6.962878 8.869223 7.554683 5.163810 48 H 6.692007 8.110932 9.929665 8.105577 5.719761 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477807 5.973421 4.512974 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490842 6.387824 6.051262 4.763357 4.411027 47 H 4.893584 6.870731 5.983910 4.909992 4.828805 48 H 3.557779 5.132192 4.545766 4.418211 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4601103653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3513 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2057 718. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000255 0.000000668 0.000000242 2 9 0.000000356 0.000001071 0.000000639 3 9 -0.000000263 0.000000412 -0.000000073 4 8 -0.000000090 -0.000000063 -0.000000131 5 7 0.000000752 -0.000000033 0.000000437 6 7 0.000000816 -0.000000717 0.000000206 7 7 0.000000886 -0.000000442 0.000000582 8 7 -0.000000211 0.000000041 0.000000042 9 7 -0.000000483 -0.000002022 -0.000001066 10 6 0.000000828 -0.000000729 0.000000274 11 6 0.000000735 -0.000000022 0.000000438 12 6 0.000000440 0.000000191 0.000000354 13 6 0.000000037 0.000000235 0.000000170 14 6 -0.000000128 0.000000701 0.000000034 15 6 -0.000000583 0.000000788 -0.000000099 16 6 0.000000088 0.000000325 0.000000146 17 6 0.000000047 0.000000155 -0.000000028 18 6 -0.000000125 -0.000000094 -0.000000164 19 6 -0.000000363 -0.000001749 -0.000000858 20 6 -0.000000275 -0.000000482 -0.000000422 21 6 -0.000000164 -0.000000685 -0.000000433 22 6 -0.000000314 -0.000001059 -0.000000474 23 6 -0.000000302 -0.000001325 -0.000000721 24 6 -0.000000445 -0.000001081 -0.000000833 25 6 -0.000000514 -0.000000649 -0.000000542 26 6 0.000000031 0.000000585 0.000000204 27 6 -0.000000117 0.000000379 0.000000049 28 6 -0.000000188 0.000000606 0.000000154 29 6 0.000000017 0.000000946 0.000000333 30 6 0.000000153 0.000001121 0.000000549 31 6 0.000000174 0.000000910 0.000000421 32 1 0.000000924 -0.000001086 0.000000229 33 1 0.000000882 0.000000225 0.000000727 34 1 -0.000000196 -0.000000114 -0.000000137 35 1 -0.000000016 0.000000910 0.000000320 36 1 -0.000000087 0.000000190 0.000000016 37 1 0.000000030 -0.000000572 -0.000000174 38 1 -0.000000113 -0.000001247 -0.000000478 39 1 -0.000000583 -0.000001269 -0.000000895 40 1 -0.000000477 -0.000000579 -0.000000523 41 1 -0.000000258 0.000000108 -0.000000139 42 1 -0.000000010 0.000001098 0.000000392 43 1 0.000000294 0.000001385 0.000000712 44 1 0.000000591 0.000000431 0.000000548 45 1 0.000000431 0.000000030 0.000000368 46 1 -0.000000678 0.000000532 -0.000000262 47 1 -0.000000698 0.000000995 -0.000000099 48 1 -0.000000577 0.000000980 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000074 Search for a local minimum. Step number 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= 4.55D-12 DEPred=-6.73D-12 R=-6.76D-01 Trust test=-6.76D-01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.40182875D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28793 0.71207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 -0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.153202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926447 6.673219 2 9 0 -1.990516 10.818672 2.821748 3 9 0 2.366503 9.377847 -0.055830 4 8 0 1.084618 8.418801 4.468699 5 7 0 1.126009 11.196779 5.089688 6 7 0 2.141820 10.917934 5.937956 7 7 0 2.704282 12.620381 4.567930 8 7 0 -0.492100 7.381577 6.489919 9 7 0 3.768874 4.254747 11.990728 10 6 0 3.060087 11.794860 5.586331 11 6 0 1.482624 12.211049 4.283775 12 6 0 -0.101964 10.427931 5.115413 13 6 0 -0.055172 9.191396 4.179112 14 6 0 -1.350968 8.338840 4.373505 15 6 0 -1.368151 7.117333 3.443825 16 6 0 -1.477975 7.879393 5.803049 17 6 0 -2.193708 7.228997 8.033992 18 6 0 -0.874368 7.013049 7.765468 19 6 0 2.985229 4.722718 11.279096 20 6 0 0.121159 6.430271 8.682389 21 6 0 -0.114460 6.371705 10.060249 22 6 0 0.818137 5.810365 10.914301 23 6 0 2.013886 5.302223 10.397584 24 6 0 2.264538 5.362456 9.024169 25 6 0 1.322714 5.922971 8.178254 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178336 9.295796 1.965431 28 6 0 1.282414 9.735491 0.657637 29 6 0 0.319160 10.525741 0.057528 30 6 0 -0.792654 10.886018 0.808259 31 6 0 -0.894029 10.445749 2.114487 32 1 0 4.017877 11.846074 6.084999 33 1 0 0.829224 12.615806 3.524530 34 1 0 0.914569 7.975131 5.322584 35 1 0 -2.207738 8.973995 4.140203 36 1 0 -2.743959 7.003291 8.934624 37 1 0 -1.027601 6.782488 10.475265 38 1 0 0.628759 5.771048 11.980544 39 1 0 3.191938 4.968401 8.625174 40 1 0 1.511633 5.964380 7.112843 41 1 0 1.953739 8.678764 2.398049 42 1 0 0.439328 10.848498 -0.969365 43 1 0 -1.581464 11.502755 0.394723 44 1 0 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6.332025 9.531962 4.987421 5.952540 18 C 2.540095 6.337896 8.790234 4.084415 5.353961 19 C 8.187594 11.551858 12.269213 7.978399 9.147619 20 C 3.984893 7.619997 9.491378 4.757908 6.052836 21 C 4.699829 8.700058 10.840993 6.074029 7.037513 22 C 6.072426 9.922756 11.639078 6.958501 7.939418 23 C 6.758344 10.191160 11.225369 6.762268 7.981722 24 C 6.291581 9.292244 9.928753 5.611217 7.128514 25 C 4.977367 7.977314 8.990317 4.477349 6.114817 26 C 5.273267 2.370106 3.620679 2.360342 3.013548 27 C 6.427484 3.618570 2.346054 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669358 29 C 7.835445 3.614045 2.349921 4.948086 5.140421 30 C 6.923298 2.343832 3.605760 4.796888 4.701965 31 C 5.609935 1.357046 4.059773 3.683188 3.673747 32 H 8.040531 6.914126 6.821214 4.791934 3.126520 33 H 6.811638 3.416801 5.066220 4.309471 2.133411 34 H 4.120409 4.772780 5.744829 0.977179 3.236969 35 H 2.847219 2.277793 6.220407 3.354960 4.117786 36 H 2.453750 7.245141 10.610542 6.050302 6.880808 37 H 4.423550 8.705993 11.364849 6.574026 7.288926 38 H 6.769144 10.780661 12.684757 7.977858 8.784629 39 H 7.115256 9.734642 9.771612 5.798478 7.453887 40 H 4.919221 7.364965 7.985765 3.632908 5.623155 41 H 6.569929 4.507313 2.584688 2.260651 3.777626 42 H 8.867063 4.503062 2.590630 5.991024 6.107778 43 H 7.359312 2.554553 4.506071 5.763337 5.428327 44 H 4.184229 2.295578 6.143217 3.359158 2.073844 45 H 3.537503 3.824171 6.767020 2.722676 2.043849 46 H 4.194068 4.642667 5.468906 2.622217 5.180111 47 H 3.433973 4.388662 6.570148 3.939314 5.960975 48 H 4.592927 3.472676 4.882124 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443874 6.430860 0.000000 9 N 9.147755 11.234551 7.628360 0.000000 10 C 1.317518 1.358390 5.736861 9.918266 0.000000 11 C 2.200681 1.319373 5.664839 11.310473 2.087643 12 C 2.439518 3.602998 3.364780 10.018061 3.476899 13 C 3.301703 4.418564 2.967521 10.000759 4.296874 14 C 4.615062 5.900377 2.476532 10.045630 5.733448 15 C 5.743271 6.937713 3.180563 10.374632 6.788143 16 C 4.727986 6.441566 1.300600 8.885655 5.997655 17 C 6.066171 8.066654 2.302805 7.749472 7.378381 18 C 5.261684 7.380593 1.381654 6.857168 6.564624 19 C 8.223127 10.367824 6.488264 1.157375 9.079007 20 C 5.635078 7.868848 2.467387 5.383664 6.855778 21 C 6.538525 8.783896 3.729573 4.825820 7.713904 22 C 7.252821 9.497910 4.874484 3.505066 8.320324 23 C 7.172229 9.381735 5.086603 2.591389 8.148438 24 C 6.356344 8.528125 4.254213 3.505784 7.336719 25 C 5.535298 7.732947 2.876032 4.827176 6.649482 26 C 4.024828 4.375999 4.427237 11.338632 4.659359 27 C 4.397793 4.489362 5.188986 11.516494 4.785104 28 C 5.478916 5.063072 6.534931 12.831991 5.629667 29 C 6.168900 5.515437 7.205523 13.914998 6.300079 30 C 5.909817 5.419566 6.682267 13.777841 6.204802 31 C 4.904921 4.867879 5.356780 12.554334 5.432203 32 H 2.098250 2.150949 6.358898 9.621221 1.081043 33 H 3.229598 2.145821 6.159268 12.256646 3.146701 34 H 3.247294 5.034970 1.921899 8.151838 4.388980 35 H 5.092099 6.132457 3.316681 10.937182 6.148052 36 H 6.940842 8.961197 3.345228 7.701380 8.237545 37 H 6.909003 9.105194 4.065545 5.629590 8.107697 38 H 8.080388 10.303786 5.830703 3.487061 9.115022 39 H 6.612173 8.674782 4.894372 3.488425 7.473453 40 H 5.129834 7.225050 2.532080 5.640190 6.222737 41 H 4.192874 4.561583 4.940468 10.718495 4.593386 42 H 7.114378 6.239489 8.278164 14.917354 7.123280 43 H 6.703155 6.085422 7.437891 14.684246 6.970087 44 H 3.265672 3.955738 4.074315 10.945487 4.121023 45 H 2.526175 4.182536 2.756115 9.189954 3.750474 46 H 5.640564 6.967662 3.005569 9.657181 6.670421 47 H 6.641359 7.925725 3.474132 10.553527 7.747652 48 H 6.090954 6.952282 4.187134 11.338845 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390291 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897319 3.918864 2.562479 1.535149 0.000000 16 C 5.462287 2.976793 2.526439 1.506924 2.481681 17 C 7.238811 4.809020 4.825396 3.916775 4.665152 18 C 6.685566 4.390993 4.275305 3.672912 4.351011 19 C 10.356999 8.948251 8.923166 8.919985 9.277800 20 C 7.390452 5.362312 5.285302 4.937234 5.489322 21 C 8.367572 6.395665 6.522419 6.143096 6.775306 22 C 9.239815 7.469646 7.586621 7.340315 7.892784 23 C 9.240821 7.658397 7.620766 7.538754 7.942768 24 C 8.365760 6.821857 6.596697 6.599956 6.885947 25 C 7.398139 5.630752 5.345495 5.240335 5.575130 26 C 3.312819 2.515548 1.525465 2.537308 2.998126 27 C 3.737112 3.583752 2.536301 3.621044 3.662779 28 C 4.395151 4.718871 3.806042 4.763718 4.652213 29 C 4.696283 5.076328 4.348339 5.118546 5.092275 30 C 4.360253 4.386168 3.844252 4.417104 4.634695 31 C 3.670228 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222016 6.637348 7.638461 33 H 1.080377 2.860912 3.596835 4.875083 5.921840 34 H 4.398274 2.663172 1.930603 2.483081 3.078370 35 H 4.910998 2.738476 2.163866 1.091745 2.153379 36 H 8.161810 5.770153 5.884919 4.952567 5.661689 37 H 8.608429 6.547830 6.811021 6.305416 7.047641 38 H 10.071889 8.327697 8.545694 8.269215 8.869933 39 H 8.615419 7.278371 6.938652 7.076337 7.229018 40 H 6.857503 5.149438 4.634144 4.619147 4.804597 41 H 4.031742 3.830086 2.733258 3.865108 3.816631 42 H 5.526345 6.123266 5.431144 6.168452 6.055148 43 H 5.001504 5.062517 4.689727 5.088633 5.345507 44 H 2.721186 1.089682 2.184855 2.813651 4.225615 45 H 3.297900 1.089290 2.176761 2.737404 4.183099 46 H 6.078115 4.222279 2.783732 2.169244 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883798 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533179 1.473584 4.226289 0.000000 21 C 4.717632 3.027201 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452214 2.418907 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767927 27 C 4.877448 7.243602 6.562389 10.531963 7.378779 28 C 6.126999 8.530917 7.911047 11.867724 8.756120 29 C 6.576007 8.989271 8.554288 12.911490 9.549885 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783690 7.981213 7.079277 8.876215 7.159732 33 H 5.740073 7.647946 7.230399 11.273087 8.084907 34 H 2.442188 4.191639 3.177039 7.095482 3.782114 35 H 2.120322 4.266944 4.331943 9.798166 5.703136 36 H 3.489560 1.079285 2.205083 6.597056 2.932725 37 H 4.820336 2.742078 2.723901 4.581660 2.158266 38 H 6.858928 5.066282 4.644224 2.672822 3.401478 39 H 6.184364 5.870688 4.631903 2.673273 3.401473 40 H 3.784256 4.022105 2.686750 4.590302 2.148011 41 H 4.899968 7.146117 6.291421 9.776874 6.921489 42 H 7.639190 10.054556 9.629837 13.929522 10.619714 43 H 6.510718 8.774866 8.659407 13.612243 9.864808 44 H 3.388146 5.161109 5.010934 9.859685 6.123448 45 H 2.569077 3.955570 3.546957 8.106616 4.479226 46 H 2.769365 4.791858 4.198416 8.597303 5.102277 47 H 2.685191 4.464865 4.392064 9.447362 5.587818 48 H 3.436919 5.698829 5.407263 10.257760 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032408 9.071562 9.026777 7.926126 6.719317 27 C 8.703316 9.610424 9.367389 8.153329 7.070782 28 C 10.083424 10.991876 10.726392 9.491410 8.431881 29 C 10.839671 11.847079 11.707860 10.528279 9.388227 30 C 10.316894 11.423178 11.445986 10.361338 9.133644 31 C 8.963297 10.092325 10.174553 9.141122 7.882813 32 H 7.927644 8.366019 8.089274 7.331454 6.835844 33 H 9.088178 10.046038 10.105979 9.215055 8.166684 34 H 5.106403 5.996900 5.840254 4.727602 3.540169 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929198 4.246260 5.260320 5.271185 4.275162 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264943 9.057807 8.683157 7.416196 6.434544 42 H 11.916406 12.913086 12.745506 11.545508 10.426894 43 H 11.040932 12.199300 12.305705 11.267756 10.007577 44 H 7.077504 8.229762 8.540692 7.772449 6.543855 45 H 5.410126 6.503502 6.798505 6.086592 4.905033 46 H 6.455402 7.444997 7.325262 6.172138 4.940551 47 H 6.782291 7.941018 8.096705 7.135044 5.821101 48 H 7.837361 8.942384 8.944916 7.837929 6.554814 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628205 5.615848 6.433784 7.194039 7.204644 33 H 3.163556 3.684445 4.089092 4.080274 3.605659 34 H 3.200498 3.617209 4.999591 5.880556 5.636222 35 H 2.762430 4.037163 4.988917 5.045925 4.093916 36 H 7.308985 8.319232 9.601307 10.029615 9.215257 37 H 8.331956 9.143311 10.509149 11.151455 10.504531 38 H 10.046884 10.631480 12.014670 12.839831 12.369450 39 H 8.150194 8.193480 9.479087 10.608555 10.582974 40 H 5.905611 6.140462 7.479539 8.485604 8.323464 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987083 4.919326 4.974344 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319658 3.649157 4.728183 5.434026 5.217846 47 H 4.008034 4.724404 5.634196 5.957531 5.405628 48 H 2.672064 3.194741 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469366 0.000000 33 H 3.109175 4.161250 0.000000 34 H 4.434734 5.019562 4.977565 0.000000 35 H 2.827616 7.126665 4.781734 3.484904 0.000000 36 H 7.860472 8.791776 8.575377 5.232220 5.211303 37 H 9.129070 8.388753 9.262188 5.634230 6.806500 38 H 11.023193 9.118635 10.880951 7.019124 8.931715 39 H 9.438512 7.378147 9.491144 5.013376 8.081847 40 H 7.131160 6.475496 7.588357 2.757650 5.632770 41 H 3.363394 5.280731 4.246621 3.182433 4.521078 42 H 3.383813 7.972780 4.844634 6.933304 6.052140 43 H 2.132467 7.990603 4.104387 6.554245 4.562396 44 H 2.799276 5.158582 2.679489 3.644379 2.562177 45 H 4.098629 4.601345 3.784797 2.558906 3.028499 46 H 4.242480 7.413630 6.256965 2.654890 3.060090 47 H 4.429261 8.595240 6.840405 3.883503 2.514430 48 H 3.070034 7.888283 5.749633 3.755761 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282627 4.951592 4.297980 0.000000 40 H 4.744290 4.292190 4.950894 2.470333 0.000000 41 H 8.222067 8.816216 10.101218 7.353708 5.458262 42 H 11.090893 12.233718 13.911021 11.584800 9.504027 43 H 9.722473 11.144730 13.113687 11.542248 9.239804 44 H 6.056775 7.088064 9.033727 8.287244 6.107867 45 H 4.864044 5.513209 7.319433 6.656487 4.598541 46 H 5.799454 6.885690 8.469031 6.399348 4.061699 47 H 5.351868 6.962875 8.869223 7.554690 5.163818 48 H 6.692005 8.110932 9.929666 8.105582 5.719766 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477808 5.973422 4.512974 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490842 6.387823 6.051261 4.763356 4.411027 47 H 4.893584 6.870730 5.983909 4.909990 4.828805 48 H 3.557778 5.132191 4.545766 4.418211 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600036133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 604. 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 3.77D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2282 255. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000283 0.000000702 0.000000244 2 9 0.000000346 0.000001053 0.000000620 3 9 -0.000000274 0.000000438 -0.000000048 4 8 -0.000000081 -0.000000021 -0.000000116 5 7 0.000000732 -0.000000036 0.000000354 6 7 0.000000770 -0.000000579 0.000000403 7 7 0.000000855 -0.000000555 0.000000492 8 7 -0.000000224 -0.000000049 0.000000141 9 7 -0.000000545 -0.000001992 -0.000001135 10 6 0.000000801 -0.000000705 0.000000305 11 6 0.000000877 -0.000000018 0.000000386 12 6 0.000000434 0.000000149 0.000000357 13 6 0.000000049 0.000000238 0.000000158 14 6 -0.000000149 0.000000690 0.000000004 15 6 -0.000000572 0.000000792 -0.000000095 16 6 0.000000070 0.000000315 0.000000154 17 6 0.000000075 0.000000169 0.000000005 18 6 -0.000000057 -0.000000064 -0.000000296 19 6 -0.000000160 -0.000001867 -0.000000662 20 6 -0.000000285 -0.000000490 -0.000000380 21 6 -0.000000154 -0.000000619 -0.000000510 22 6 -0.000000391 -0.000000965 -0.000000428 23 6 -0.000000368 -0.000001291 -0.000000777 24 6 -0.000000456 -0.000001128 -0.000000968 25 6 -0.000000595 -0.000000669 -0.000000547 26 6 0.000000026 0.000000567 0.000000216 27 6 -0.000000094 0.000000385 0.000000043 28 6 -0.000000163 0.000000598 0.000000137 29 6 0.000000011 0.000000949 0.000000341 30 6 0.000000152 0.000001102 0.000000535 31 6 0.000000143 0.000000931 0.000000426 32 1 0.000000909 -0.000001068 0.000000247 33 1 0.000000900 0.000000183 0.000000700 34 1 -0.000000198 -0.000000130 -0.000000132 35 1 -0.000000028 0.000000909 0.000000315 36 1 -0.000000082 0.000000202 0.000000018 37 1 0.000000066 -0.000000533 -0.000000165 38 1 -0.000000077 -0.000001214 -0.000000446 39 1 -0.000000584 -0.000001326 -0.000000888 40 1 -0.000000496 -0.000000619 -0.000000511 41 1 -0.000000250 0.000000119 -0.000000128 42 1 -0.000000009 0.000001099 0.000000395 43 1 0.000000291 0.000001374 0.000000708 44 1 0.000000575 0.000000450 0.000000542 45 1 0.000000445 0.000000021 0.000000379 46 1 -0.000000676 0.000000530 -0.000000261 47 1 -0.000000700 0.000000992 -0.000000097 48 1 -0.000000577 0.000000983 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000596 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 0.000000057 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= 7.73D-12 DEPred=-1.15D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.01900618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70830 0.29170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 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0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D99 3.13795 -0.00000 -0.00000 0.00000 0.00000 3.13795 D100 0.00423 0.00000 -0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D105 -0.01180 -0.00000 -0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 -0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.574235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977883 7.926449 6.673220 2 9 0 -1.990517 10.818671 2.821747 3 9 0 2.366504 9.377849 -0.055830 4 8 0 1.084619 8.418801 4.468699 5 7 0 1.126008 11.196780 5.089688 6 7 0 2.141819 10.917936 5.937957 7 7 0 2.704281 12.620383 4.567930 8 7 0 -0.492099 7.381577 6.489919 9 7 0 3.768873 4.254743 11.990728 10 6 0 3.060085 11.794863 5.586332 11 6 0 1.482623 12.211049 4.283774 12 6 0 -0.101964 10.427931 5.115412 13 6 0 -0.055172 9.191396 4.179111 14 6 0 -1.350967 8.338840 4.373505 15 6 0 -1.368150 7.117332 3.443825 16 6 0 -1.477975 7.879393 5.803050 17 6 0 -2.193707 7.228999 8.033992 18 6 0 -0.874367 7.013050 7.765468 19 6 0 2.985228 4.722715 11.279096 20 6 0 0.121159 6.430271 8.682390 21 6 0 -0.114458 6.371707 10.060250 22 6 0 0.818138 5.810366 10.914301 23 6 0 2.013886 5.302221 10.397584 24 6 0 2.264536 5.362452 9.024168 25 6 0 1.322713 5.922968 8.178254 26 6 0 0.069151 9.649634 2.729420 27 6 0 1.178337 9.295797 1.965431 28 6 0 1.282414 9.735491 0.657637 29 6 0 0.319160 10.525741 0.057528 30 6 0 -0.792654 10.886018 0.808259 31 6 0 -0.894029 10.445748 2.114487 32 1 0 4.017874 11.846078 6.085002 33 1 0 0.829224 12.615805 3.524527 34 1 0 0.914569 7.975131 5.322584 35 1 0 -2.207738 8.973994 4.140202 36 1 0 -2.743957 7.003293 8.934625 37 1 0 -1.027598 6.782494 10.475266 38 1 0 0.628761 5.771052 11.980545 39 1 0 3.191935 4.968394 8.625173 40 1 0 1.511631 5.964374 7.112842 41 1 0 1.953740 8.678766 2.398049 42 1 0 0.439328 10.848498 -0.969365 43 1 0 -1.581465 11.502754 0.394722 44 1 0 -0.929560 11.081289 4.840430 45 1 0 -0.240754 10.104615 6.146313 46 1 0 -0.485591 6.499242 3.616788 47 1 0 -2.258748 6.512939 3.627401 48 1 0 -1.376601 7.427119 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648251 4.234180 4.799413 0.000000 5 N 5.481292 3.872886 5.596758 2.846841 0.000000 6 N 5.975027 5.176564 6.192563 3.085784 1.352474 7 N 7.665001 5.323198 5.657497 4.504047 2.188566 8 N 2.551392 5.245412 7.416437 2.765358 4.374322 9 N 9.342164 12.661987 13.165576 9.006970 10.139081 10 C 7.252793 5.839902 6.177135 4.068091 2.084469 11 C 6.630487 4.017330 5.257416 3.817557 1.343656 12 C 4.117655 2.996699 5.825612 2.421326 1.449036 13 C 4.045109 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697959 3.804501 5.595102 2.959774 5.056835 16 C 1.734686 4.217845 7.166021 2.939105 4.277227 17 C 1.718449 6.332024 9.531962 4.987420 5.952539 18 C 2.540095 6.337895 8.790234 4.084415 5.353961 19 C 8.187594 11.551859 12.269214 7.978400 9.147622 20 C 3.984893 7.619997 9.491378 4.757908 6.052837 21 C 4.699828 8.700057 10.840993 6.074028 7.037512 22 C 6.072425 9.922756 11.639078 6.958501 7.939418 23 C 6.758344 10.191161 11.225370 6.762269 7.981724 24 C 6.291581 9.292245 9.928755 5.611219 7.128518 25 C 4.977367 7.977315 8.990319 4.477350 6.114820 26 C 5.273266 2.370106 3.620679 2.360342 3.013548 27 C 6.427484 3.618570 2.346054 2.654102 3.657520 28 C 7.590126 4.070470 1.346178 4.036954 4.669358 29 C 7.835445 3.614045 2.349921 4.948086 5.140421 30 C 6.923297 2.343832 3.605760 4.796888 4.701965 31 C 5.609935 1.357046 4.059773 3.683189 3.673748 32 H 8.040529 6.914127 6.821216 4.791935 3.126520 33 H 6.811637 3.416801 5.066216 4.309470 2.133411 34 H 4.120408 4.772779 5.744830 0.977179 3.236969 35 H 2.847219 2.277793 6.220408 3.354960 4.117786 36 H 2.453750 7.245140 10.610542 6.050301 6.880807 37 H 4.423550 8.705991 11.364848 6.574025 7.288923 38 H 6.769144 10.780661 12.684756 7.977857 8.784628 39 H 7.115256 9.734644 9.771614 5.798480 7.453892 40 H 4.919221 7.364966 7.985767 3.632911 5.623160 41 H 6.569929 4.507313 2.584688 2.260652 3.777626 42 H 8.867063 4.503062 2.590630 5.991024 6.107778 43 H 7.359312 2.554553 4.506071 5.763337 5.428327 44 H 4.184228 2.295578 6.143217 3.359158 2.073844 45 H 3.537501 3.824170 6.767020 2.722677 2.043849 46 H 4.194069 4.642667 5.468907 2.622217 5.180111 47 H 3.433974 4.388662 6.570149 3.939314 5.960975 48 H 4.592928 3.472676 4.882125 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430861 0.000000 9 N 9.147759 11.234554 7.628360 0.000000 10 C 1.317518 1.358390 5.736861 9.918270 0.000000 11 C 2.200682 1.319373 5.664839 11.310477 2.087643 12 C 2.439518 3.602997 3.364781 10.018064 3.476899 13 C 3.301703 4.418564 2.967521 10.000761 4.296875 14 C 4.615062 5.900376 2.476533 10.045630 5.733448 15 C 5.743271 6.937713 3.180562 10.374631 6.788144 16 C 4.727985 6.441565 1.300600 8.885655 5.997654 17 C 6.066169 8.066653 2.302805 7.749472 7.378380 18 C 5.261683 7.380593 1.381654 6.857168 6.564624 19 C 8.223130 10.367827 6.488264 1.157375 9.079011 20 C 5.635079 7.868849 2.467387 5.383664 6.855779 21 C 6.538523 8.783895 3.729572 4.825821 7.713902 22 C 7.252821 9.497910 4.874483 3.505067 8.320323 23 C 7.172231 9.381738 5.086603 2.591389 8.148440 24 C 6.356349 8.528130 4.254212 3.505784 7.336725 25 C 5.535303 7.732951 2.876031 4.827176 6.649487 26 C 4.024829 4.375999 4.427238 11.338633 4.659360 27 C 4.397794 4.489362 5.188987 11.516496 4.785105 28 C 5.478917 5.063072 6.534931 12.831992 5.629668 29 C 6.168901 5.515437 7.205523 13.914999 6.300081 30 C 5.909818 5.419567 6.682268 13.777843 6.204803 31 C 4.904922 4.867880 5.356781 12.554335 5.432204 32 H 2.098250 2.150949 6.358898 9.621225 1.081043 33 H 3.229598 2.145821 6.159269 12.256649 3.146701 34 H 3.247296 5.034971 1.921898 8.151839 4.388981 35 H 5.092099 6.132456 3.316681 10.937182 6.148052 36 H 6.940840 8.961195 3.345228 7.701380 8.237543 37 H 6.908999 9.105190 4.065544 5.629590 8.107692 38 H 8.080386 10.303784 5.830702 3.487062 9.115020 39 H 6.612181 8.674789 4.894372 3.488425 7.473461 40 H 5.129841 7.225056 2.532080 5.640190 6.222744 41 H 4.192876 4.561583 4.940468 10.718497 4.593388 42 H 7.114379 6.239489 8.278165 14.917355 7.123281 43 H 6.703156 6.085423 7.437892 14.684247 6.970088 44 H 3.265672 3.955738 4.074316 10.945490 4.121022 45 H 2.526175 4.182536 2.756116 9.189957 3.750474 46 H 5.640564 6.967662 3.005568 9.657179 6.670421 47 H 6.641360 7.925725 3.474131 10.553525 7.747652 48 H 6.090955 6.952283 4.187134 11.338844 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390290 1.551730 0.000000 14 C 4.799092 2.544550 1.563242 0.000000 15 C 5.897319 3.918864 2.562479 1.535149 0.000000 16 C 5.462287 2.976793 2.526439 1.506924 2.481681 17 C 7.238809 4.809019 4.825396 3.916775 4.665152 18 C 6.685566 4.390993 4.275305 3.672912 4.351011 19 C 10.357002 8.948254 8.923168 8.919985 9.277799 20 C 7.390453 5.362313 5.285302 4.937234 5.489321 21 C 8.367571 6.395665 6.522419 6.143096 6.775306 22 C 9.239815 7.469646 7.586621 7.340314 7.892783 23 C 9.240823 7.658399 7.620767 7.538754 7.942767 24 C 8.365764 6.821860 6.596699 6.599956 6.885945 25 C 7.398142 5.630755 5.345496 5.240335 5.575129 26 C 3.312818 2.515548 1.525465 2.537308 2.998126 27 C 3.737110 3.583752 2.536301 3.621044 3.662779 28 C 4.395149 4.718870 3.806042 4.763718 4.652214 29 C 4.696282 5.076328 4.348339 5.118547 5.092276 30 C 4.360252 4.386168 3.844252 4.417104 4.634695 31 C 3.670227 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222016 6.637348 7.638462 33 H 1.080377 2.860912 3.596834 4.875083 5.921839 34 H 4.398274 2.663172 1.930603 2.483080 3.078369 35 H 4.910998 2.738475 2.163866 1.091745 2.153379 36 H 8.161808 5.770152 5.884919 4.952567 5.661689 37 H 8.608426 6.547828 6.811019 6.305415 7.047641 38 H 10.071888 8.327697 8.545694 8.269214 8.869932 39 H 8.615425 7.278375 6.938654 7.076337 7.229016 40 H 6.857508 5.149442 4.634147 4.619147 4.804595 41 H 4.031741 3.830086 2.733258 3.865109 3.816631 42 H 5.526344 6.123266 5.431144 6.168452 6.055149 43 H 5.001504 5.062517 4.689727 5.088633 5.345508 44 H 2.721186 1.089682 2.184855 2.813650 4.225615 45 H 3.297900 1.089290 2.176762 2.737404 4.183099 46 H 6.078114 4.222279 2.783732 2.169243 1.091266 47 H 6.848149 4.710951 3.512017 2.171325 1.091859 48 H 5.883798 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542290 4.933597 3.763178 2.452215 2.418907 25 C 4.160894 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254477 5.762255 10.289557 6.767928 27 C 4.877449 7.243602 6.562389 10.531965 7.378780 28 C 6.126999 8.530917 7.911047 11.867725 8.756121 29 C 6.576007 8.989271 8.554288 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723880 9.093441 31 C 4.531299 6.861282 6.611913 11.480061 7.764793 32 H 6.783689 7.981211 7.079276 8.876219 7.159733 33 H 5.740072 7.647946 7.230399 11.273090 8.084908 34 H 2.442187 4.191638 3.177039 7.095483 3.782114 35 H 2.120322 4.266943 4.331944 9.798167 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820335 2.742078 2.723901 4.581660 2.158265 38 H 6.858927 5.066282 4.644224 2.672822 3.401479 39 H 6.184364 5.870688 4.631903 2.673273 3.401474 40 H 3.784256 4.022104 2.686750 4.590302 2.148010 41 H 4.899968 7.146118 6.291422 9.776876 6.921489 42 H 7.639191 10.054556 9.629837 13.929523 10.619714 43 H 6.510718 8.774865 8.659407 13.612244 9.864808 44 H 3.388146 5.161109 5.010935 9.859688 6.123449 45 H 2.569077 3.955569 3.546957 8.106619 4.479227 46 H 2.769365 4.791858 4.198416 8.597302 5.102276 47 H 2.685191 4.464865 4.392063 9.447360 5.587817 48 H 3.436920 5.698830 5.407263 10.257759 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071562 9.026778 7.926127 6.719319 27 C 8.703315 9.610424 9.367390 8.153331 7.070784 28 C 10.083423 10.991876 10.726393 9.491411 8.431882 29 C 10.839671 11.847078 11.707861 10.528280 9.388228 30 C 10.316893 11.423178 11.445987 10.361340 9.133645 31 C 8.963297 10.092325 10.174554 9.141123 7.882814 32 H 7.927642 8.366018 8.089277 7.331460 6.835849 33 H 9.088177 10.046038 10.105981 9.215059 8.166687 34 H 5.106402 5.996900 5.840254 4.727603 3.540170 35 H 6.797108 8.065537 8.393977 7.543049 6.170794 36 H 2.929197 4.246260 5.260320 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403519 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264943 9.057807 8.683158 7.416198 6.434546 42 H 11.916406 12.913086 12.745507 11.545510 10.426895 43 H 11.040931 12.199300 12.305705 11.267758 10.007578 44 H 7.077504 8.229762 8.540694 7.772452 6.543858 45 H 5.410125 6.503502 6.798507 6.086596 4.905037 46 H 6.455401 7.444996 7.325260 6.172135 4.940549 47 H 6.782290 7.941017 8.096704 7.135041 5.821098 48 H 7.837360 8.942383 8.944915 7.837927 6.554813 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628206 5.615849 6.433786 7.194040 7.204645 33 H 3.163555 3.684442 4.089089 4.080272 3.605658 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093915 36 H 7.308985 8.319232 9.601307 10.029615 9.215257 37 H 8.331955 9.143310 10.509148 11.151454 10.504529 38 H 10.046883 10.631479 12.014670 12.839831 12.369449 39 H 8.150196 8.193483 9.479089 10.608557 10.582976 40 H 5.905614 6.140464 7.479542 8.485606 8.323465 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987083 4.919325 4.974343 4.039218 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319658 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724404 5.634197 5.957532 5.405628 48 H 2.672064 3.194741 3.927615 4.237058 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469367 0.000000 33 H 3.109174 4.161250 0.000000 34 H 4.434734 5.019563 4.977565 0.000000 35 H 2.827616 7.126665 4.781734 3.484903 0.000000 36 H 7.860472 8.791774 8.575376 5.232219 5.211303 37 H 9.129069 8.388748 9.262186 5.634228 6.806499 38 H 11.023193 9.118632 10.880950 7.019123 8.931715 39 H 9.438514 7.378156 9.491148 5.013378 8.081848 40 H 7.131162 6.475504 7.588361 2.757653 5.632770 41 H 3.363394 5.280733 4.246619 3.182433 4.521079 42 H 3.383813 7.972782 4.844632 6.933305 6.052140 43 H 2.132467 7.990604 4.104386 6.554245 4.562396 44 H 2.799275 5.158582 2.679489 3.644379 2.562176 45 H 4.098629 4.601344 3.784797 2.558907 3.028499 46 H 4.242480 7.413631 6.256964 2.654889 3.060090 47 H 4.429261 8.595240 6.840405 3.883502 2.514430 48 H 3.070034 7.888285 5.749632 3.755760 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316941 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282627 4.951592 4.297981 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222067 8.816215 10.101217 7.353711 5.458265 42 H 11.090893 12.233717 13.911021 11.584802 9.504029 43 H 9.722472 11.144729 13.113687 11.542250 9.239806 44 H 6.056774 7.088062 9.033727 8.287249 6.107871 45 H 4.864042 5.513207 7.319433 6.656492 4.598547 46 H 5.799455 6.885690 8.469030 6.399345 4.061696 47 H 5.351868 6.962876 8.869223 7.554687 5.163814 48 H 6.692006 8.110932 9.929666 8.105580 5.719764 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477808 5.973421 4.512973 0.000000 45 H 4.571470 7.186706 6.069027 1.770219 0.000000 46 H 3.490843 6.387824 6.051262 4.763356 4.411027 47 H 4.893584 6.870731 5.983910 4.909990 4.828804 48 H 3.557779 5.132192 4.545766 4.418210 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599425357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 611. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000626 0.000000215 2 9 0.000000363 0.000001070 0.000000613 3 9 -0.000000284 0.000000426 -0.000000064 4 8 -0.000000116 -0.000000033 -0.000000095 5 7 0.000000637 -0.000000147 0.000000384 6 7 0.000000670 -0.000000566 0.000000195 7 7 0.000000996 -0.000000430 0.000000455 8 7 -0.000000262 0.000000125 -0.000000199 9 7 -0.000000418 -0.000002059 -0.000001008 10 6 0.000000875 -0.000000733 0.000000306 11 6 0.000000800 -0.000000089 0.000000636 12 6 0.000000460 0.000000187 0.000000360 13 6 0.000000004 0.000000300 0.000000143 14 6 -0.000000148 0.000000681 0.000000129 15 6 -0.000000578 0.000000784 -0.000000073 16 6 -0.000000067 0.000000378 -0.000000016 17 6 -0.000000126 0.000000182 0.000000031 18 6 -0.000000194 -0.000000106 -0.000000084 19 6 -0.000000662 -0.000001569 -0.000001128 20 6 -0.000000244 -0.000000507 -0.000000346 21 6 -0.000000108 -0.000000727 -0.000000280 22 6 -0.000000092 -0.000001140 -0.000000555 23 6 -0.000000293 -0.000001331 -0.000000676 24 6 -0.000000473 -0.000001116 -0.000000598 25 6 -0.000000357 -0.000000735 -0.000000528 26 6 0.000000044 0.000000561 0.000000208 27 6 -0.000000149 0.000000390 0.000000080 28 6 -0.000000160 0.000000598 0.000000144 29 6 0.000000011 0.000000950 0.000000335 30 6 0.000000162 0.000001110 0.000000544 31 6 0.000000178 0.000000892 0.000000453 32 1 0.000000934 -0.000001064 0.000000226 33 1 0.000000880 0.000000217 0.000000692 34 1 -0.000000120 -0.000000137 -0.000000140 35 1 0.000000003 0.000000878 0.000000340 36 1 -0.000000067 0.000000185 0.000000030 37 1 0.000000013 -0.000000538 -0.000000168 38 1 -0.000000107 -0.000001222 -0.000000533 39 1 -0.000000633 -0.000001264 -0.000000894 40 1 -0.000000488 -0.000000583 -0.000000576 41 1 -0.000000254 0.000000114 -0.000000131 42 1 -0.000000008 0.000001099 0.000000392 43 1 0.000000291 0.000001385 0.000000702 44 1 0.000000606 0.000000427 0.000000569 45 1 0.000000465 0.000000035 0.000000328 46 1 -0.000000694 0.000000532 -0.000000278 47 1 -0.000000687 0.000000991 -0.000000109 48 1 -0.000000574 0.000000975 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000593 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 0.000000045 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= -1.18D-11 DEPred=-2.57D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 6.41D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.28310791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425810D-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 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96768 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 -0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 0.00000 0.00000 -0.00000 -0.00000 2.10948 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 0.00000 0.00000 -0.00000 -0.00000 2.06813 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14046 -0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 -0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 -0.00000 -0.00000 2.08139 A81 2.07803 0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00000 -0.00000 3.11348 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26883 0.00000 0.00000 -0.00001 -0.00001 1.26882 D6 -0.83883 -0.00000 0.00000 -0.00001 -0.00001 -0.83885 D7 -2.93753 0.00000 0.00000 -0.00001 -0.00001 -2.93754 D8 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D9 3.11798 -0.00000 0.00000 0.00000 0.00000 3.11798 D10 -0.00161 0.00000 0.00000 0.00000 0.00000 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0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000031 0.000004 NO Predicted change in Energy=-1.901376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977892 7.926419 6.673209 2 9 0 -1.990504 10.818688 2.821763 3 9 0 2.366491 9.377838 -0.055840 4 8 0 1.084616 8.418780 4.468689 5 7 0 1.126027 11.196767 5.089682 6 7 0 2.141859 10.917903 5.937918 7 7 0 2.704283 12.620386 4.567921 8 7 0 -0.492101 7.381580 6.489922 9 7 0 3.768875 4.254782 11.990750 10 6 0 3.060115 11.794841 5.586292 11 6 0 1.482618 12.211058 4.283787 12 6 0 -0.101946 10.427919 5.115418 13 6 0 -0.055168 9.191388 4.179111 14 6 0 -1.350970 8.338843 4.373506 15 6 0 -1.368170 7.117341 3.443819 16 6 0 -1.477977 7.879388 5.803048 17 6 0 -2.193717 7.228970 8.033982 18 6 0 -0.874372 7.013040 7.765466 19 6 0 2.985229 4.722746 11.279114 20 6 0 0.121155 6.430270 8.682392 21 6 0 -0.114483 6.371674 10.060247 22 6 0 0.818115 5.810343 10.914304 23 6 0 2.013885 5.302240 10.397596 24 6 0 2.264556 5.362504 9.024187 25 6 0 1.322731 5.923010 8.178267 26 6 0 0.069153 9.649632 2.729421 27 6 0 1.178332 9.295789 1.965426 28 6 0 1.282407 9.735488 0.657633 29 6 0 0.319157 10.525749 0.057532 30 6 0 -0.792650 10.886032 0.808269 31 6 0 -0.894023 10.445757 2.114495 32 1 0 4.017917 11.846044 6.084939 33 1 0 0.829199 12.615834 3.524568 34 1 0 0.914570 7.975117 5.322578 35 1 0 -2.207736 8.974007 4.140212 36 1 0 -2.743972 7.003253 8.934609 37 1 0 -1.027641 6.782426 10.475257 38 1 0 0.628721 5.771003 11.980543 39 1 0 3.191973 4.968479 8.625199 40 1 0 1.511666 5.964440 7.112859 41 1 0 1.953731 8.678748 2.398037 42 1 0 0.439324 10.848509 -0.969360 43 1 0 -1.581457 11.502777 0.394739 44 1 0 -0.929543 11.081280 4.840447 45 1 0 -0.240728 10.104599 6.146318 46 1 0 -0.485616 6.499242 3.616773 47 1 0 -2.258773 6.512955 3.627397 48 1 0 -1.376625 7.427133 2.397522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916685 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648258 4.234181 4.799412 0.000000 5 N 5.481321 3.872876 5.596754 2.846851 0.000000 6 N 5.975072 5.176552 6.192527 3.085776 1.352474 7 N 7.665030 5.323177 5.657507 4.504072 2.188566 8 N 2.551392 5.245408 7.416441 2.765358 4.374318 9 N 9.342164 12.661976 13.165588 9.006971 10.139059 10 C 7.252834 5.839884 6.177109 4.068098 2.084469 11 C 6.630507 4.017311 5.257445 3.817587 1.343656 12 C 4.117679 2.996699 5.825612 2.421327 1.449036 13 C 4.045119 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875214 2.438756 3.849175 15 C 3.697941 3.804500 5.595101 2.959774 5.056837 16 C 1.734686 4.217847 7.166021 2.939106 4.277234 17 C 1.718449 6.332029 9.531965 4.987428 5.952563 18 C 2.540095 6.337895 8.790239 4.084420 5.353969 19 C 8.187594 11.551849 12.269226 7.978401 9.147603 20 C 3.984893 7.619993 9.491385 4.757912 6.052836 21 C 4.699827 8.700060 10.841009 6.074044 7.037535 22 C 6.072424 9.922756 11.639096 6.958514 7.939432 23 C 6.758344 10.191152 11.225380 6.762271 7.981709 24 C 6.291583 9.292230 9.928755 5.611207 7.128477 25 C 4.977369 7.977301 8.990317 4.477336 6.114782 26 C 5.273273 2.370106 3.620679 2.360342 3.013543 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590128 4.070470 1.346178 4.036953 4.669353 29 C 7.835447 3.614045 2.349921 4.948086 5.140413 30 C 6.923302 2.343832 3.605760 4.796888 4.701955 31 C 5.609942 1.357046 4.059773 3.683188 3.673738 32 H 8.040576 6.914109 6.821174 4.791936 3.126520 33 H 6.811644 3.416781 5.066281 4.309508 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236971 35 H 2.847219 2.277793 6.220408 3.354960 4.117782 36 H 2.453749 7.245146 10.610545 6.050310 6.880836 37 H 4.423547 8.706003 11.364872 6.574051 7.288971 38 H 6.769141 10.780664 12.684779 7.977877 8.784656 39 H 7.115258 9.734622 9.771607 5.798457 7.453829 40 H 4.919226 7.364946 7.985754 3.632877 5.623096 41 H 6.569932 4.507313 2.584688 2.260651 3.777627 42 H 8.867065 4.503062 2.590631 5.991024 6.107769 43 H 7.359317 2.554553 4.506071 5.763337 5.428315 44 H 4.184244 2.295578 6.143222 3.359158 2.073842 45 H 3.537534 3.824174 6.767019 2.722676 2.043851 46 H 4.194053 4.642665 5.468904 2.622216 5.180115 47 H 3.433946 4.388662 6.570149 3.939314 5.960976 48 H 4.592912 3.472674 4.882126 3.366126 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430866 0.000000 9 N 9.147739 11.234548 7.628361 0.000000 10 C 1.317518 1.358390 5.736868 9.918261 0.000000 11 C 2.200682 1.319373 5.664839 11.310463 2.087643 12 C 2.439519 3.602997 3.364768 10.018037 3.476899 13 C 3.301695 4.418572 2.967518 10.000754 4.296873 14 C 4.615061 5.900380 2.476535 10.045635 5.733449 15 C 5.743267 6.937722 3.180576 10.374657 6.788145 16 C 4.727999 6.441576 1.300600 8.885655 5.997669 17 C 6.066213 8.066681 2.302805 7.749472 7.378422 18 C 5.261705 7.380610 1.381654 6.857168 6.564649 19 C 8.223115 10.367823 6.488265 1.157375 9.079006 20 C 5.635089 7.868860 2.467387 5.383664 6.855796 21 C 6.538569 8.783934 3.729575 4.825820 7.713954 22 C 7.252854 9.497942 4.874486 3.505066 8.320366 23 C 7.172222 9.381739 5.086604 2.591389 8.148442 24 C 6.356301 8.528101 4.254212 3.505784 7.336687 25 C 5.535259 7.732926 2.876030 4.827176 6.649454 26 C 4.024807 4.376000 4.427237 11.338631 4.659344 27 C 4.397764 4.489372 5.188988 11.516500 4.785085 28 C 5.478885 5.063075 6.534933 12.831999 5.629642 29 C 6.168871 5.515428 7.205524 13.915002 6.300051 30 C 5.909794 5.419549 6.682267 13.777840 6.204776 31 C 4.904902 4.867865 5.356779 12.554330 5.432183 32 H 2.098250 2.150949 6.358908 9.621220 1.081043 33 H 3.229598 2.145821 6.159266 12.256635 3.146701 34 H 3.247287 5.034988 1.921900 8.151838 4.388986 35 H 5.092097 6.132450 3.316680 10.937180 6.148049 36 H 6.940892 8.961229 3.345228 7.701381 8.237594 37 H 6.909077 9.105254 4.065549 5.629589 8.107776 38 H 8.080439 10.303833 5.830705 3.487061 9.115083 39 H 6.612099 8.674735 4.894370 3.488426 7.473389 40 H 5.129759 7.225003 2.532078 5.640190 6.222674 41 H 4.192846 4.561604 4.940471 10.718505 4.593374 42 H 7.114347 6.239477 8.278166 14.917359 7.123249 43 H 6.703133 6.085398 7.437890 14.684241 6.970059 44 H 3.265677 3.955731 4.074298 10.945457 4.121022 45 H 2.526186 4.182536 2.756099 9.189921 3.750481 46 H 5.640559 6.967678 3.005586 9.657214 6.670426 47 H 6.641358 7.925732 3.474146 10.553556 7.747655 48 H 6.090945 6.952289 4.187146 11.338871 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526270 0.000000 13 C 3.390303 1.551731 0.000000 14 C 4.799096 2.544549 1.563242 0.000000 15 C 5.897330 3.918864 2.562479 1.535149 0.000000 16 C 5.462293 2.976795 2.526441 1.506924 2.481680 17 C 7.238826 4.809033 4.825402 3.916775 4.665146 18 C 6.685574 4.390991 4.275306 3.672914 4.351017 19 C 10.356991 8.948229 8.923162 8.919989 9.277824 20 C 7.390455 5.362301 5.285301 4.937236 5.489335 21 C 8.367595 6.395672 6.522428 6.143100 6.775314 22 C 9.239831 7.469645 7.586627 7.340319 7.892796 23 C 9.240816 7.658377 7.620762 7.538758 7.942790 24 C 8.365734 6.821820 6.596683 6.599959 6.885975 25 C 7.398114 5.630715 5.345479 5.240337 5.575157 26 C 3.312829 2.515548 1.525465 2.537308 2.998126 27 C 3.737135 3.583752 2.536301 3.621044 3.662780 28 C 4.395171 4.718871 3.806043 4.763718 4.652213 29 C 4.696290 5.076328 4.348339 5.118546 5.092275 30 C 4.360248 4.386168 3.844252 4.417104 4.634693 31 C 3.670223 3.103746 2.557295 3.122662 3.615284 32 H 3.131313 4.463667 5.222011 6.637349 7.638461 33 H 1.080377 2.860910 3.596854 4.875088 5.921856 34 H 4.398291 2.663167 1.930602 2.483084 3.078379 35 H 4.910990 2.738473 2.163866 1.091745 2.153379 36 H 8.161828 5.770170 5.884927 4.952566 5.661680 37 H 8.608470 6.547855 6.811039 6.305421 7.047641 38 H 10.071917 8.327706 8.545706 8.269220 8.869941 39 H 8.615375 7.278320 6.938629 7.076339 7.229053 40 H 6.857458 5.149384 4.634117 4.619148 4.804632 41 H 4.031775 3.830086 2.733258 3.865108 3.816632 42 H 5.526351 6.123267 5.431144 6.168452 6.055147 43 H 5.001491 5.062517 4.689728 5.088633 5.345506 44 H 2.721174 1.089682 2.184854 2.813644 4.225610 45 H 3.297896 1.089290 2.176762 2.737406 4.183102 46 H 6.078132 4.222279 2.783731 2.169243 1.091266 47 H 6.848156 4.710950 3.512017 2.171325 1.091859 48 H 5.883808 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869698 6.254482 5.762257 10.289555 6.767928 27 C 4.877449 7.243606 6.562393 10.531969 7.378784 28 C 6.127000 8.530920 7.911051 11.867731 8.756125 29 C 6.576008 8.989274 8.554291 12.911494 9.549888 30 C 5.870043 8.218760 7.962998 12.723877 9.093441 31 C 4.531300 6.861286 6.611914 11.480056 7.764792 32 H 6.783706 7.981262 7.079308 8.876220 7.159757 33 H 5.740074 7.647950 7.230399 11.273078 8.084904 34 H 2.442191 4.191646 3.177045 7.095482 3.782117 35 H 2.120322 4.266943 4.331942 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820338 2.742072 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686752 4.590301 2.148011 41 H 4.899969 7.146122 6.291427 9.776884 6.921496 42 H 7.639191 10.054558 9.629840 13.929527 10.619717 43 H 6.510719 8.774869 8.659407 13.612239 9.864806 44 H 3.388140 5.161114 5.010924 9.859657 6.123431 45 H 2.569082 3.955589 3.546954 8.106586 4.479210 46 H 2.769365 4.791853 4.198426 8.597335 5.102296 47 H 2.685189 4.464852 4.392069 9.447390 5.587832 48 H 3.436919 5.698823 5.407269 10.257785 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032418 9.071570 9.026777 7.926117 6.719307 27 C 8.703330 9.610437 9.367394 8.153325 7.070777 28 C 10.083437 10.991889 10.726399 9.491408 8.431877 29 C 10.839682 11.847089 11.707864 10.528275 9.388222 30 C 10.316901 11.423184 11.445985 10.361330 9.133635 31 C 8.963304 10.092330 10.174550 9.141111 7.882802 32 H 7.927707 8.366074 8.089285 7.331421 6.835817 33 H 9.088189 10.046045 10.105971 9.215033 8.166663 34 H 5.106417 5.996912 5.840255 4.727591 3.540156 35 H 6.797108 8.065536 8.393975 7.543047 6.170792 36 H 2.929192 4.246256 5.260321 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264960 9.057824 8.683166 7.416194 6.434540 42 H 11.916417 12.913097 12.745511 11.545506 10.426890 43 H 11.040937 12.199303 12.305702 11.267747 10.007568 44 H 7.077502 8.229752 8.540666 7.772409 6.543816 45 H 5.410130 6.503497 6.798477 6.086545 4.904988 46 H 6.455415 7.445016 7.325291 6.172175 4.940586 47 H 6.782293 7.941027 8.096730 7.135081 5.821135 48 H 7.837369 8.942397 8.944938 7.837957 6.554839 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628184 5.615820 6.433748 7.194000 7.204611 33 H 3.163586 3.684497 4.089145 4.080311 3.605675 34 H 3.200498 3.617210 4.999592 5.880557 5.636223 35 H 2.762430 4.037163 4.988918 5.045926 4.093916 36 H 7.308991 8.319236 9.601311 10.029618 9.215261 37 H 8.331974 9.143333 10.509169 11.151472 10.504545 38 H 10.046897 10.631498 12.014689 12.839846 12.369460 39 H 8.150177 8.193469 9.479078 10.608545 10.582960 40 H 5.905592 6.140445 7.479526 8.485592 8.323449 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974348 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319656 3.649156 4.728181 5.434023 5.217843 47 H 4.008035 4.724405 5.634197 5.957531 5.405627 48 H 2.672065 3.194743 3.927616 4.237057 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469341 0.000000 33 H 3.109185 4.161250 0.000000 34 H 4.434734 5.019565 4.977587 0.000000 35 H 2.827617 7.126662 4.781724 3.484905 0.000000 36 H 7.860477 8.791836 8.575380 5.232229 5.211302 37 H 9.129085 8.388849 9.262212 5.634253 6.806501 38 H 11.023202 9.118713 10.880966 7.019141 8.931715 39 H 9.438495 7.378076 9.491110 5.013356 8.081845 40 H 7.131142 6.475429 7.588322 2.757618 5.632768 41 H 3.363394 5.280707 4.246679 3.182434 4.521079 42 H 3.383813 7.972737 4.844670 6.933305 6.052141 43 H 2.132467 7.990569 4.104386 6.554245 4.562397 44 H 2.799279 5.158583 2.679471 3.644372 2.562168 45 H 4.098632 4.601354 3.784788 2.558897 3.028502 46 H 4.242478 7.413632 6.256990 2.654901 3.060089 47 H 4.429261 8.595242 6.840415 3.883511 2.514431 48 H 3.070033 7.888276 5.749652 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316927 0.000000 38 H 4.708632 2.456095 0.000000 39 H 6.282633 4.951592 4.297981 0.000000 40 H 4.744297 4.292190 4.950894 2.470332 0.000000 41 H 8.222072 8.816240 10.101240 7.353698 5.458245 42 H 11.090896 12.233735 13.911037 11.584791 9.504016 43 H 9.722476 11.144742 13.113694 11.542233 9.239790 44 H 6.056783 7.088078 9.033726 8.287193 6.107815 45 H 4.864066 5.513236 7.319438 6.656426 4.598478 46 H 5.799447 6.885695 8.469046 6.399392 4.061744 47 H 5.351851 6.962865 8.869226 7.554737 5.163867 48 H 6.691996 8.110933 9.929676 8.105617 5.719799 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770218 0.000000 46 H 3.490842 6.387821 6.051258 4.763352 4.411028 47 H 4.893585 6.870730 5.983908 4.909984 4.828807 48 H 3.557782 5.132191 4.545763 4.418207 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596023041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000009 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 0.000000636 0.000000104 2 9 0.000000346 0.000001047 0.000000594 3 9 -0.000000302 0.000000453 -0.000000066 4 8 -0.000000211 -0.000000011 0.000000028 5 7 0.000000664 -0.000000009 0.000000442 6 7 0.000000547 -0.000000296 0.000000208 7 7 0.000001074 -0.000000280 0.000000471 8 7 -0.000000105 -0.000000022 -0.000000307 9 7 -0.000000606 -0.000001978 -0.000001181 10 6 0.000000905 -0.000001030 0.000000494 11 6 0.000000782 -0.000000334 0.000000431 12 6 0.000000394 -0.000000003 0.000000367 13 6 0.000000119 0.000000625 -0.000000004 14 6 -0.000000198 0.000000364 0.000000340 15 6 -0.000000434 0.000000862 -0.000000065 16 6 -0.000000550 0.000000684 -0.000000091 17 6 -0.000000227 0.000000271 -0.000000003 18 6 -0.000000197 -0.000000151 0.000000037 19 6 -0.000000134 -0.000001850 -0.000000672 20 6 -0.000000162 -0.000000542 -0.000000254 21 6 -0.000000100 -0.000000648 -0.000000362 22 6 -0.000000132 -0.000001072 -0.000000541 23 6 -0.000000586 -0.000001196 -0.000000762 24 6 -0.000000504 -0.000001128 -0.000000829 25 6 -0.000000382 -0.000000811 -0.000000544 26 6 0.000000015 0.000000489 0.000000207 27 6 -0.000000264 0.000000451 0.000000125 28 6 -0.000000077 0.000000516 0.000000249 29 6 -0.000000009 0.000000987 0.000000271 30 6 0.000000125 0.000001122 0.000000526 31 6 0.000000317 0.000000777 0.000000651 32 1 0.000000931 -0.000000998 0.000000220 33 1 0.000000877 0.000000216 0.000000622 34 1 -0.000000106 -0.000000104 -0.000000208 35 1 -0.000000018 0.000000837 0.000000309 36 1 -0.000000021 0.000000164 0.000000043 37 1 0.000000012 -0.000000470 -0.000000184 38 1 -0.000000067 -0.000001194 -0.000000512 39 1 -0.000000624 -0.000001338 -0.000000886 40 1 -0.000000539 -0.000000597 -0.000000600 41 1 -0.000000246 0.000000141 -0.000000160 42 1 -0.000000017 0.000001104 0.000000380 43 1 0.000000272 0.000001386 0.000000667 44 1 0.000000635 0.000000442 0.000000599 45 1 0.000000561 0.000000030 0.000000280 46 1 -0.000000763 0.000000533 -0.000000315 47 1 -0.000000712 0.000000964 -0.000000115 48 1 -0.000000567 0.000000961 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000084 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.46D-11 DEPred=-1.90D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.56882994D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32219 0.67781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.268288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926436 6.673215 2 9 0 -1.990512 10.818678 2.821754 3 9 0 2.366498 9.377846 -0.055834 4 8 0 1.084618 8.418794 4.468695 5 7 0 1.126015 11.196774 5.089687 6 7 0 2.141832 10.917923 5.937945 7 7 0 2.704284 12.620380 4.567927 8 7 0 -0.492100 7.381578 6.489919 9 7 0 3.768875 4.254761 11.990736 10 6 0 3.060097 11.794852 5.586320 11 6 0 1.482624 12.211049 4.283778 12 6 0 -0.101958 10.427926 5.115414 13 6 0 -0.055171 9.191393 4.179111 14 6 0 -1.350969 8.338841 4.373505 15 6 0 -1.368157 7.117335 3.443822 16 6 0 -1.477976 7.879391 5.803049 17 6 0 -2.193712 7.228987 8.033988 18 6 0 -0.874369 7.013045 7.765467 19 6 0 2.985230 4.722729 11.279102 20 6 0 0.121158 6.430271 8.682390 21 6 0 -0.114467 6.371696 10.060248 22 6 0 0.818130 5.810360 10.914302 23 6 0 2.013886 5.302230 10.397588 24 6 0 2.264543 5.362472 9.024175 25 6 0 1.322719 5.922983 8.178258 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178334 9.295794 1.965429 28 6 0 1.282411 9.735491 0.657635 29 6 0 0.319158 10.525745 0.057530 30 6 0 -0.792653 10.886024 0.808263 31 6 0 -0.894027 10.445752 2.114490 32 1 0 4.017890 11.846062 6.084982 33 1 0 0.829219 12.615813 3.524541 34 1 0 0.914569 7.975126 5.322581 35 1 0 -2.207737 8.973998 4.140205 36 1 0 -2.743963 7.003276 8.934618 37 1 0 -1.027614 6.782470 10.475262 38 1 0 0.628747 5.771037 11.980544 39 1 0 3.191949 4.968426 8.625183 40 1 0 1.511643 5.964397 7.112848 41 1 0 1.953736 8.678760 2.398044 42 1 0 0.439325 10.848504 -0.969363 43 1 0 -1.581463 11.502764 0.394729 44 1 0 -0.929554 11.081286 4.840437 45 1 0 -0.240745 10.104609 6.146315 46 1 0 -0.485600 6.499242 3.616781 47 1 0 -2.258757 6.512945 3.627398 48 1 0 -1.376610 7.427124 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916678 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481303 3.872883 5.596757 2.846844 0.000000 6 N 5.975043 5.176560 6.192552 3.085781 1.352474 7 N 7.665012 5.323191 5.657499 4.504053 2.188566 8 N 2.551392 5.245411 7.416438 2.765358 4.374319 9 N 9.342164 12.661982 13.165580 9.006970 10.139070 10 C 7.252808 5.839896 6.177127 4.068092 2.084469 11 C 6.630496 4.017324 5.257424 3.817565 1.343656 12 C 4.117665 2.996699 5.825612 2.421326 1.449036 13 C 4.045113 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697952 3.804501 5.595101 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939105 4.277229 17 C 1.718449 6.332026 9.531963 4.987423 5.952548 18 C 2.540095 6.337895 8.790236 4.084417 5.353963 19 C 8.187594 11.551854 12.269218 7.978400 9.147612 20 C 3.984893 7.619995 9.491381 4.757910 6.052835 21 C 4.699828 8.700057 10.840998 6.074033 7.037518 22 C 6.072425 9.922755 11.639084 6.958505 7.939420 23 C 6.758344 10.191157 11.225374 6.762269 7.981716 24 C 6.291582 9.292239 9.928755 5.611214 7.128501 25 C 4.977368 7.977310 8.990318 4.477346 6.114805 26 C 5.273269 2.370106 3.620679 2.360342 3.013546 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669357 29 C 7.835445 3.614045 2.349921 4.948086 5.140419 30 C 6.923299 2.343832 3.605760 4.796888 4.701962 31 C 5.609937 1.357046 4.059773 3.683188 3.673745 32 H 8.040546 6.914121 6.821202 4.791934 3.126520 33 H 6.811641 3.416795 5.066235 4.309481 2.133411 34 H 4.120412 4.772779 5.744830 0.977179 3.236969 35 H 2.847219 2.277793 6.220408 3.354960 4.117785 36 H 2.453750 7.245142 10.610543 6.050305 6.880818 37 H 4.423549 8.705994 11.364856 6.574034 7.288938 38 H 6.769143 10.780660 12.684764 7.977864 8.784635 39 H 7.115257 9.734636 9.771612 5.798472 7.453868 40 H 4.919223 7.364959 7.985763 3.632899 5.623136 41 H 6.569930 4.507313 2.584688 2.260651 3.777626 42 H 8.867063 4.503062 2.590631 5.991024 6.107775 43 H 7.359314 2.554553 4.506071 5.763337 5.428323 44 H 4.184235 2.295578 6.143219 3.359158 2.073843 45 H 3.537514 3.824171 6.767019 2.722676 2.043850 46 H 4.194063 4.642667 5.468906 2.622216 5.180112 47 H 3.433963 4.388662 6.570148 3.939314 5.960976 48 H 4.592922 3.472676 4.882124 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430861 0.000000 9 N 9.147747 11.234546 7.628360 0.000000 10 C 1.317518 1.358390 5.736861 9.918260 0.000000 11 C 2.200682 1.319373 5.664838 11.310467 2.087643 12 C 2.439518 3.602997 3.364775 10.018052 3.476899 13 C 3.301701 4.418566 2.967520 10.000758 4.296874 14 C 4.615062 5.900377 2.476533 10.045632 5.733448 15 C 5.743270 6.937715 3.180567 10.374641 6.788143 16 C 4.727990 6.441568 1.300600 8.885655 5.997659 17 C 6.066184 8.066663 2.302805 7.749472 7.378394 18 C 5.261690 7.380598 1.381654 6.857168 6.564631 19 C 8.223120 10.367820 6.488264 1.157375 9.079003 20 C 5.635080 7.868850 2.467387 5.383664 6.855782 21 C 6.538536 8.783906 3.729573 4.825820 7.713917 22 C 7.252828 9.497917 4.874484 3.505066 8.320334 23 C 7.172224 9.381733 5.086603 2.591389 8.148436 24 C 6.356328 8.528115 4.254213 3.505784 7.336707 25 C 5.535284 7.732938 2.876031 4.827176 6.649471 26 C 4.024822 4.375999 4.427237 11.338632 4.659355 27 C 4.397785 4.489364 5.188987 11.516497 4.785098 28 C 5.478907 5.063071 6.534932 12.831994 5.629659 29 C 6.168892 5.515434 7.205523 13.914999 6.300071 30 C 5.909811 5.419560 6.682267 13.777841 6.204794 31 C 4.904915 4.867875 5.356780 12.554332 5.432197 32 H 2.098250 2.150949 6.358899 9.621216 1.081043 33 H 3.229598 2.145821 6.159267 12.256640 3.146701 34 H 3.247291 5.034974 1.921899 8.151838 4.388980 35 H 5.092099 6.132455 3.316681 10.937181 6.148051 36 H 6.940858 8.961208 3.345228 7.701380 8.237561 37 H 6.909023 9.105210 4.065546 5.629590 8.107719 38 H 8.080400 10.303797 5.830703 3.487061 9.115038 39 H 6.612149 8.674765 4.894371 3.488425 7.473431 40 H 5.129810 7.225034 2.532080 5.640190 6.222716 41 H 4.192867 4.561588 4.940469 10.718500 4.593383 42 H 7.114369 6.239484 8.278165 14.917356 7.123271 43 H 6.703149 6.085415 7.437891 14.684244 6.970079 44 H 3.265674 3.955736 4.074309 10.945476 4.121023 45 H 2.526178 4.182536 2.756109 9.189942 3.750476 46 H 5.640562 6.967666 3.005575 9.657193 6.670422 47 H 6.641359 7.925727 3.474137 10.553538 7.747653 48 H 6.090951 6.952283 4.187139 11.338854 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976794 2.526440 1.506924 2.481680 17 C 7.238816 4.809025 4.825398 3.916775 4.665150 18 C 6.685568 4.390992 4.275305 3.672913 4.351013 19 C 10.356994 8.948243 8.923165 8.919986 9.277809 20 C 7.390452 5.362308 5.285301 4.937235 5.489327 21 C 8.367577 6.395666 6.522422 6.143097 6.775309 22 C 9.239817 7.469644 7.586623 7.340316 7.892789 23 C 9.240817 7.658389 7.620764 7.538755 7.942776 24 C 8.365750 6.821845 6.596693 6.599957 6.885957 25 C 7.398130 5.630740 5.345490 5.240336 5.575139 26 C 3.312821 2.515548 1.525465 2.537308 2.998126 27 C 3.737117 3.583752 2.536301 3.621044 3.662779 28 C 4.395155 4.718870 3.806042 4.763718 4.652213 29 C 4.696284 5.076328 4.348339 5.118546 5.092276 30 C 4.360251 4.386168 3.844252 4.417104 4.634695 31 C 3.670226 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222014 6.637348 7.638461 33 H 1.080377 2.860912 3.596840 4.875084 5.921844 34 H 4.398277 2.663170 1.930603 2.483082 3.078373 35 H 4.910996 2.738475 2.163866 1.091745 2.153379 36 H 8.161817 5.770159 5.884922 4.952567 5.661686 37 H 8.608440 6.547836 6.811026 6.305417 7.047642 38 H 10.071895 8.327698 8.545697 8.269216 8.869936 39 H 8.615404 7.278354 6.938645 7.076338 7.229030 40 H 6.857488 5.149422 4.634137 4.619148 4.804609 41 H 4.031750 3.830086 2.733258 3.865108 3.816631 42 H 5.526345 6.123266 5.431144 6.168452 6.055148 43 H 5.001499 5.062517 4.689727 5.088633 5.345507 44 H 2.721183 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176762 2.737405 4.183100 46 H 6.078119 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883801 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762256 10.289556 6.767928 27 C 4.877448 7.243603 6.562391 10.531966 7.378781 28 C 6.126999 8.530918 7.911048 11.867727 8.756122 29 C 6.576007 8.989272 8.554289 12.911492 9.549887 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783694 7.981228 7.079285 8.876212 7.159738 33 H 5.740073 7.647948 7.230399 11.273082 8.084905 34 H 2.442189 4.191642 3.177041 7.095482 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776878 6.921492 42 H 7.639191 10.054556 9.629838 13.929524 10.619715 43 H 6.510719 8.774867 8.659407 13.612242 9.864807 44 H 3.388144 5.161111 5.010931 9.859675 6.123442 45 H 2.569079 3.955577 3.546956 8.106605 4.479220 46 H 2.769365 4.791856 4.198420 8.597315 5.102284 47 H 2.685191 4.464860 4.392066 9.447372 5.587823 48 H 3.436919 5.698827 5.407265 10.257769 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071564 9.026777 7.926124 6.719315 27 C 8.703320 9.610428 9.367391 8.153329 7.070781 28 C 10.083428 10.991880 10.726395 9.491410 8.431881 29 C 10.839674 11.847082 11.707862 10.528278 9.388226 30 C 10.316895 11.423179 11.445985 10.361336 9.133642 31 C 8.963299 10.092326 10.174551 9.141119 7.882810 32 H 7.927660 8.366032 8.089274 7.331440 6.835833 33 H 9.088180 10.046038 10.105974 9.215047 8.166676 34 H 5.106407 5.996904 5.840254 4.727599 3.540165 35 H 6.797107 8.065536 8.393976 7.543049 6.170793 36 H 2.929196 4.246259 5.260321 5.271186 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264949 9.057813 8.683161 7.416197 6.434544 42 H 11.916410 12.913090 12.745508 11.545509 10.426894 43 H 11.040932 12.199300 12.305703 11.267754 10.007574 44 H 7.077502 8.229757 8.540683 7.772436 6.543842 45 H 5.410125 6.503499 6.798495 6.086576 4.905019 46 H 6.455407 7.445004 7.325272 6.172151 4.940563 47 H 6.782292 7.941022 8.096714 7.135057 5.821113 48 H 7.837364 8.942389 8.944924 7.837939 6.554823 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615840 6.433774 7.194027 7.204634 33 H 3.163564 3.684458 4.089105 4.080283 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762430 4.037163 4.988918 5.045925 4.093916 36 H 7.308987 8.319233 9.601308 10.029616 9.215258 37 H 8.331961 9.143318 10.509155 11.151460 10.504534 38 H 10.046887 10.631486 12.014676 12.839835 12.369452 39 H 8.150189 8.193478 9.479085 10.608553 10.582970 40 H 5.905606 6.140458 7.479537 8.485602 8.323460 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987084 4.919327 4.974345 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319657 3.649157 4.728183 5.434026 5.217846 47 H 4.008035 4.724404 5.634196 5.957531 5.405628 48 H 2.672064 3.194741 3.927615 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469359 0.000000 33 H 3.109177 4.161250 0.000000 34 H 4.434734 5.019561 4.977570 0.000000 35 H 2.827616 7.126664 4.781732 3.484904 0.000000 36 H 7.860473 8.791795 8.575379 5.232223 5.211303 37 H 9.129074 8.388780 9.262194 5.634237 6.806499 38 H 11.023195 9.118655 10.880953 7.019129 8.931714 39 H 9.438508 7.378122 9.491131 5.013370 8.081847 40 H 7.131155 6.475474 7.588345 2.757641 5.632770 41 H 3.363394 5.280724 4.246636 3.182434 4.521078 42 H 3.383813 7.972768 4.844643 6.933305 6.052140 43 H 2.132467 7.990593 4.104386 6.554245 4.562397 44 H 2.799276 5.158583 2.679484 3.644377 2.562174 45 H 4.098630 4.601347 3.784794 2.558903 3.028500 46 H 4.242480 7.413630 6.256972 2.654894 3.060090 47 H 4.429261 8.595240 6.840408 3.883506 2.514430 48 H 3.070034 7.888281 5.749637 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816224 10.101225 7.353707 5.458258 42 H 11.090894 12.233723 13.911026 11.584799 9.504025 43 H 9.722473 11.144732 13.113688 11.542244 9.239801 44 H 6.056778 7.088067 9.033725 8.287228 6.107851 45 H 4.864052 5.513216 7.319433 6.656467 4.598522 46 H 5.799451 6.885692 8.469036 6.399363 4.061714 47 H 5.351862 6.962873 8.869225 7.554706 5.163834 48 H 6.692002 8.110932 9.929670 8.105594 5.719777 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973423 4.512975 0.000000 45 H 4.571469 7.186706 6.069028 1.770218 0.000000 46 H 3.490842 6.387823 6.051261 4.763355 4.411027 47 H 4.893584 6.870731 5.983909 4.909988 4.828806 48 H 3.557779 5.132191 4.545766 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599326614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000122 0.000000631 0.000000236 2 9 0.000000368 0.000001047 0.000000617 3 9 -0.000000334 0.000000445 -0.000000019 4 8 -0.000000087 -0.000000019 -0.000000105 5 7 0.000000728 0.000000039 0.000000292 6 7 0.000000716 -0.000000686 0.000000278 7 7 0.000000736 -0.000000454 0.000000465 8 7 -0.000000120 0.000000002 -0.000000022 9 7 -0.000000514 -0.000002004 -0.000001097 10 6 0.000000863 -0.000000742 0.000000325 11 6 0.000000945 -0.000000064 0.000000536 12 6 0.000000464 0.000000164 0.000000387 13 6 0.000000053 0.000000245 0.000000204 14 6 -0.000000149 0.000000632 0.000000099 15 6 -0.000000552 0.000000812 -0.000000075 16 6 -0.000000112 0.000000394 0.000000150 17 6 -0.000000108 0.000000206 0.000000002 18 6 -0.000000138 -0.000000055 -0.000000299 19 6 -0.000000366 -0.000001746 -0.000000856 20 6 -0.000000249 -0.000000511 -0.000000304 21 6 -0.000000162 -0.000000670 -0.000000370 22 6 -0.000000227 -0.000001072 -0.000000523 23 6 -0.000000329 -0.000001309 -0.000000749 24 6 -0.000000465 -0.000001107 -0.000000744 25 6 -0.000000425 -0.000000719 -0.000000573 26 6 0.000000010 0.000000554 0.000000241 27 6 -0.000000043 0.000000355 -0.000000010 28 6 -0.000000128 0.000000599 0.000000079 29 6 -0.000000010 0.000000948 0.000000376 30 6 0.000000206 0.000001091 0.000000513 31 6 0.000000056 0.000000995 0.000000415 32 1 0.000000936 -0.000001071 0.000000233 33 1 0.000000893 0.000000206 0.000000724 34 1 -0.000000200 -0.000000117 -0.000000146 35 1 -0.000000021 0.000000904 0.000000300 36 1 -0.000000061 0.000000182 0.000000015 37 1 0.000000030 -0.000000552 -0.000000183 38 1 -0.000000103 -0.000001239 -0.000000482 39 1 -0.000000605 -0.000001272 -0.000000889 40 1 -0.000000502 -0.000000572 -0.000000551 41 1 -0.000000249 0.000000106 -0.000000115 42 1 -0.000000008 0.000001093 0.000000409 43 1 0.000000304 0.000001377 0.000000715 44 1 0.000000572 0.000000453 0.000000550 45 1 0.000000464 0.000000001 0.000000373 46 1 -0.000000683 0.000000526 -0.000000271 47 1 -0.000000700 0.000000988 -0.000000102 48 1 -0.000000573 0.000000983 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 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= -2.96D-11 DEPred=-4.27D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.52331379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69115 0.30885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 -0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 -0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000006 0.000004 NO Predicted change in Energy=-6.568939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926432 6.673213 2 9 0 -1.990509 10.818681 2.821757 3 9 0 2.366495 9.377842 -0.055837 4 8 0 1.084618 8.418790 4.468693 5 7 0 1.126019 11.196773 5.089685 6 7 0 2.141842 10.917918 5.937935 7 7 0 2.704282 12.620384 4.567925 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768874 4.254766 11.990741 10 6 0 3.060102 11.794850 5.586310 11 6 0 1.482621 12.211053 4.283780 12 6 0 -0.101954 10.427924 5.115415 13 6 0 -0.055170 9.191392 4.179111 14 6 0 -1.350968 8.338842 4.373506 15 6 0 -1.368160 7.117337 3.443822 16 6 0 -1.477976 7.879391 5.803049 17 6 0 -2.193713 7.228982 8.033986 18 6 0 -0.874370 7.013044 7.765467 19 6 0 2.985229 4.722733 11.279106 20 6 0 0.121157 6.430270 8.682391 21 6 0 -0.114472 6.371689 10.060248 22 6 0 0.818125 5.810354 10.914303 23 6 0 2.013885 5.302232 10.397591 24 6 0 2.264547 5.362481 9.024179 25 6 0 1.322722 5.922991 8.178261 26 6 0 0.069152 9.649633 2.729421 27 6 0 1.178333 9.295792 1.965428 28 6 0 1.282409 9.735489 0.657634 29 6 0 0.319157 10.525746 0.057530 30 6 0 -0.792652 10.886026 0.808265 31 6 0 -0.894026 10.445754 2.114492 32 1 0 4.017898 11.846059 6.084967 33 1 0 0.829211 12.615820 3.524549 34 1 0 0.914570 7.975123 5.322580 35 1 0 -2.207736 8.974001 4.140207 36 1 0 -2.743966 7.003270 8.934615 37 1 0 -1.027623 6.782456 10.475261 38 1 0 0.628739 5.771025 11.980544 39 1 0 3.191956 4.968441 8.625188 40 1 0 1.511650 5.964410 7.112852 41 1 0 1.953734 8.678755 2.398042 42 1 0 0.439324 10.848505 -0.969362 43 1 0 -1.581461 11.502768 0.394733 44 1 0 -0.929550 11.081284 4.840440 45 1 0 -0.240738 10.104606 6.146316 46 1 0 -0.485604 6.499242 3.616780 47 1 0 -2.258761 6.512947 3.627398 48 1 0 -1.376613 7.427126 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481308 3.872879 5.596757 2.846847 0.000000 6 N 5.975053 5.176556 6.192544 3.085780 1.352474 7 N 7.665017 5.323185 5.657504 4.504060 2.188566 8 N 2.551392 5.245410 7.416439 2.765358 4.374320 9 N 9.342164 12.661980 13.165584 9.006971 10.139069 10 C 7.252816 5.839891 6.177122 4.068094 2.084469 11 C 6.630499 4.017318 5.257432 3.817573 1.343656 12 C 4.117669 2.996698 5.825612 2.421326 1.449036 13 C 4.045115 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697949 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277231 17 C 1.718449 6.332026 9.531964 4.987425 5.952553 18 C 2.540095 6.337894 8.790237 4.084418 5.353966 19 C 8.187594 11.551853 12.269222 7.978401 9.147611 20 C 3.984893 7.619994 9.491383 4.757911 6.052837 21 C 4.699828 8.700058 10.841002 6.074037 7.037525 22 C 6.072425 9.922755 11.639089 6.958508 7.939426 23 C 6.758344 10.191155 11.225377 6.762270 7.981716 24 C 6.291582 9.292236 9.928756 5.611212 7.128496 25 C 4.977368 7.977307 8.990319 4.477343 6.114800 26 C 5.273270 2.370106 3.620679 2.360342 3.013545 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140417 30 C 6.923299 2.343832 3.605760 4.796888 4.701959 31 C 5.609938 1.357046 4.059773 3.683188 3.673742 32 H 8.040556 6.914116 6.821194 4.791936 3.126520 33 H 6.811641 3.416789 5.066252 4.309490 2.133410 34 H 4.120414 4.772779 5.744830 0.977179 3.236970 35 H 2.847219 2.277793 6.220407 3.354960 4.117784 36 H 2.453749 7.245143 10.610543 6.050306 6.880824 37 H 4.423548 8.705996 11.364861 6.574040 7.288950 38 H 6.769143 10.780662 12.684770 7.977868 8.784644 39 H 7.115257 9.734632 9.771611 5.798467 7.453858 40 H 4.919224 7.364955 7.985761 3.632893 5.623125 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590631 5.991024 6.107773 43 H 7.359314 2.554553 4.506071 5.763337 5.428320 44 H 4.184236 2.295577 6.143221 3.359158 2.073843 45 H 3.537520 3.824172 6.767019 2.722675 2.043850 46 H 4.194059 4.642667 5.468905 2.622216 5.180113 47 H 3.433958 4.388663 6.570147 3.939314 5.960976 48 H 4.592919 3.472677 4.882123 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430864 0.000000 9 N 9.147748 11.234551 7.628361 0.000000 10 C 1.317518 1.358390 5.736865 9.918264 0.000000 11 C 2.200682 1.319373 5.664839 11.310469 2.087643 12 C 2.439518 3.602997 3.364773 10.018048 3.476899 13 C 3.301699 4.418568 2.967519 10.000757 4.296874 14 C 4.615062 5.900378 2.476534 10.045633 5.733449 15 C 5.743268 6.937718 3.180569 10.374645 6.788144 16 C 4.727993 6.441571 1.300600 8.885655 5.997662 17 C 6.066194 8.066669 2.302805 7.749472 7.378404 18 C 5.261696 7.380603 1.381654 6.857168 6.564638 19 C 8.223122 10.367825 6.488265 1.157375 9.079008 20 C 5.635085 7.868855 2.467387 5.383664 6.855788 21 C 6.538548 8.783917 3.729574 4.825820 7.713931 22 C 7.252839 9.497927 4.874485 3.505067 8.320347 23 C 7.172226 9.381738 5.086603 2.591389 8.148441 24 C 6.356322 8.528114 4.254212 3.505784 7.336704 25 C 5.535279 7.732937 2.876031 4.827176 6.649469 26 C 4.024817 4.375999 4.427237 11.338632 4.659351 27 C 4.397779 4.489368 5.188987 11.516499 4.785095 28 C 5.478900 5.063074 6.534932 12.831997 5.629654 29 C 6.168885 5.515432 7.205523 13.915001 6.300064 30 C 5.909805 5.419556 6.682267 13.777841 6.204788 31 C 4.904910 4.867871 5.356779 12.554332 5.432192 32 H 2.098250 2.150949 6.358904 9.621222 1.081043 33 H 3.229598 2.145821 6.159267 12.256641 3.146701 34 H 3.247291 5.034980 1.921900 8.151839 4.388983 35 H 5.092099 6.132453 3.316680 10.937181 6.148051 36 H 6.940870 8.961215 3.345228 7.701380 8.237572 37 H 6.909042 9.105226 4.065547 5.629590 8.107739 38 H 8.080415 10.303811 5.830704 3.487061 9.115055 39 H 6.612136 8.674759 4.894371 3.488426 7.473421 40 H 5.129796 7.225027 2.532079 5.640190 6.222706 41 H 4.192861 4.561596 4.940470 10.718503 4.593381 42 H 7.114362 6.239483 8.278165 14.917358 7.123264 43 H 6.703143 6.085408 7.437891 14.684244 6.970071 44 H 3.265675 3.955734 4.074305 10.945471 4.121022 45 H 2.526180 4.182536 2.756106 9.189936 3.750478 46 H 5.640561 6.967671 3.005578 9.657198 6.670423 47 H 6.641359 7.925729 3.474139 10.553543 7.747654 48 H 6.090949 6.952285 4.187140 11.338858 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390297 1.551730 0.000000 14 C 4.799094 2.544550 1.563242 0.000000 15 C 5.897324 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976794 2.526440 1.506924 2.481680 17 C 7.238820 4.809027 4.825399 3.916775 4.665148 18 C 6.685570 4.390992 4.275306 3.672913 4.351014 19 C 10.356996 8.948239 8.923165 8.919987 9.277812 20 C 7.390454 5.362306 5.285301 4.937235 5.489329 21 C 8.367584 6.395668 6.522424 6.143098 6.775310 22 C 9.239824 7.469645 7.586624 7.340317 7.892790 23 C 9.240819 7.658386 7.620764 7.538756 7.942779 24 C 8.365747 6.821838 6.596690 6.599957 6.885961 25 C 7.398127 5.630733 5.345487 5.240336 5.575144 26 C 3.312824 2.515548 1.525465 2.537308 2.998126 27 C 3.737124 3.583752 2.536301 3.621044 3.662778 28 C 4.395161 4.718871 3.806042 4.763717 4.652213 29 C 4.696286 5.076328 4.348339 5.118546 5.092275 30 C 4.360249 4.386168 3.844252 4.417104 4.634694 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222014 6.637349 7.638461 33 H 1.080377 2.860911 3.596845 4.875085 5.921848 34 H 4.398283 2.663169 1.930602 2.483082 3.078374 35 H 4.910994 2.738475 2.163866 1.091745 2.153379 36 H 8.161820 5.770162 5.884923 4.952566 5.661684 37 H 8.608450 6.547842 6.811030 6.305418 7.047641 38 H 10.071904 8.327701 8.545700 8.269217 8.869937 39 H 8.615398 7.278344 6.938641 7.076338 7.229036 40 H 6.857481 5.149410 4.634131 4.619148 4.804615 41 H 4.031760 3.830087 2.733258 3.865108 3.816630 42 H 5.526347 6.123266 5.431144 6.168451 6.055147 43 H 5.001496 5.062517 4.689727 5.088633 5.345507 44 H 2.721180 1.089682 2.184855 2.813647 4.225612 45 H 3.297898 1.089290 2.176762 2.737406 4.183101 46 H 6.078124 4.222279 2.783731 2.169243 1.091266 47 H 6.848152 4.710951 3.512017 2.171325 1.091859 48 H 5.883803 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877449 7.243604 6.562392 10.531968 7.378782 28 C 6.126999 8.530919 7.911049 11.867729 8.756124 29 C 6.576007 8.989272 8.554290 12.911494 9.549887 30 C 5.870042 8.218758 7.962998 12.723879 9.093441 31 C 4.531299 6.861284 6.611914 11.480058 7.764792 32 H 6.783699 7.981240 7.079294 8.876220 7.159747 33 H 5.740073 7.647948 7.230399 11.273083 8.084906 34 H 2.442190 4.191643 3.177042 7.095483 3.782116 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742075 2.723901 4.581660 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022107 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291425 9.776881 6.921494 42 H 7.639190 10.054557 9.629839 13.929526 10.619716 43 H 6.510718 8.774867 8.659406 13.612241 9.864807 44 H 3.388142 5.161111 5.010928 9.859670 6.123438 45 H 2.569080 3.955580 3.546955 8.106599 4.479217 46 H 2.769365 4.791854 4.198420 8.597319 5.102286 47 H 2.685190 4.464857 4.392066 9.447377 5.587825 48 H 3.436919 5.698826 5.407266 10.257773 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071567 9.026778 7.926122 6.719313 27 C 8.703324 9.610432 9.367393 8.153328 7.070780 28 C 10.083431 10.991884 10.726397 9.491410 8.431880 29 C 10.839677 11.847084 11.707863 10.528278 9.388225 30 C 10.316897 11.423181 11.445986 10.361335 9.133640 31 C 8.963300 10.092327 10.174551 9.141117 7.882808 32 H 7.927678 8.366049 8.089281 7.331439 6.835832 33 H 9.088183 10.046042 10.105975 9.215045 8.166674 34 H 5.106411 5.996907 5.840255 4.727597 3.540163 35 H 6.797108 8.065536 8.393976 7.543048 6.170793 36 H 2.929195 4.246258 5.260321 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264953 9.057817 8.683163 7.416197 6.434544 42 H 11.916412 12.913092 12.745510 11.545508 10.426893 43 H 11.040934 12.199301 12.305703 11.267752 10.007572 44 H 7.077502 8.229756 8.540678 7.772427 6.543834 45 H 5.410127 6.503498 6.798489 6.086567 4.905009 46 H 6.455408 7.445006 7.325276 6.172156 4.940569 47 H 6.782292 7.941023 8.096718 7.135063 5.821119 48 H 7.837365 8.942390 8.944927 7.837943 6.554827 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628194 5.615834 6.433766 7.194019 7.204626 33 H 3.163572 3.684472 4.089120 4.080293 3.605666 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308988 8.319234 9.601309 10.029616 9.215259 37 H 8.331965 9.143323 10.509160 11.151464 10.504537 38 H 10.046891 10.631490 12.014681 12.839839 12.369455 39 H 8.150186 8.193476 9.479084 10.608551 10.582967 40 H 5.905602 6.140454 7.479534 8.485599 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987085 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319658 3.649157 4.728183 5.434026 5.217846 47 H 4.008034 4.724403 5.634196 5.957531 5.405627 48 H 2.672064 3.194740 3.927614 4.237057 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469352 0.000000 33 H 3.109179 4.161250 0.000000 34 H 4.434734 5.019564 4.977577 0.000000 35 H 2.827616 7.126664 4.781729 3.484904 0.000000 36 H 7.860474 8.791810 8.575379 5.232225 5.211303 37 H 9.129077 8.388804 9.262200 5.634242 6.806500 38 H 11.023197 9.118677 10.880959 7.019133 8.931715 39 H 9.438504 7.378112 9.491127 5.013366 8.081846 40 H 7.131151 6.475463 7.588340 2.757634 5.632769 41 H 3.363394 5.280720 4.246652 3.182434 4.521078 42 H 3.383813 7.972758 4.844652 6.933305 6.052139 43 H 2.132467 7.990584 4.104385 6.554245 4.562396 44 H 2.799277 5.158583 2.679480 3.644375 2.562173 45 H 4.098630 4.601349 3.784792 2.558900 3.028502 46 H 4.242480 7.413631 6.256978 2.654895 3.060090 47 H 4.429261 8.595241 6.840410 3.883507 2.514430 48 H 3.070034 7.888279 5.749642 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316934 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816230 10.101231 7.353705 5.458255 42 H 11.090894 12.233727 13.911030 11.584797 9.504023 43 H 9.722473 11.144735 13.113690 11.542241 9.239798 44 H 6.056779 7.088070 9.033725 8.287217 6.107840 45 H 4.864056 5.513222 7.319435 6.656454 4.598508 46 H 5.799449 6.885692 8.469038 6.399370 4.061722 47 H 5.351858 6.962870 8.869224 7.554714 5.163843 48 H 6.692000 8.110932 9.929671 8.105599 5.719783 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973425 4.512976 0.000000 45 H 4.571468 7.186706 6.069028 1.770218 0.000000 46 H 3.490841 6.387823 6.051261 4.763354 4.411027 47 H 4.893583 6.870730 5.983909 4.909987 4.828806 48 H 3.557778 5.132191 4.545766 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597811767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000651 0.000000205 2 9 0.000000342 0.000001056 0.000000606 3 9 -0.000000324 0.000000453 -0.000000027 4 8 -0.000000114 -0.000000002 -0.000000083 5 7 0.000000629 -0.000000153 0.000000318 6 7 0.000000646 -0.000000482 0.000000343 7 7 0.000000945 -0.000000515 0.000000424 8 7 -0.000000180 -0.000000006 -0.000000090 9 7 -0.000000432 -0.000002063 -0.000001029 10 6 0.000000858 -0.000000725 0.000000323 11 6 0.000000926 -0.000000049 0.000000575 12 6 0.000000447 0.000000137 0.000000375 13 6 0.000000056 0.000000344 0.000000148 14 6 -0.000000163 0.000000607 0.000000128 15 6 -0.000000544 0.000000798 -0.000000078 16 6 -0.000000189 0.000000411 0.000000065 17 6 -0.000000109 0.000000219 0.000000026 18 6 -0.000000150 -0.000000073 -0.000000232 19 6 -0.000000611 -0.000001592 -0.000001076 20 6 -0.000000241 -0.000000512 -0.000000318 21 6 -0.000000112 -0.000000676 -0.000000318 22 6 -0.000000063 -0.000001116 -0.000000557 23 6 -0.000000315 -0.000001327 -0.000000674 24 6 -0.000000505 -0.000001143 -0.000000625 25 6 -0.000000383 -0.000000766 -0.000000552 26 6 0.000000031 0.000000534 0.000000230 27 6 -0.000000115 0.000000391 0.000000047 28 6 -0.000000117 0.000000588 0.000000111 29 6 -0.000000005 0.000000953 0.000000359 30 6 0.000000179 0.000001096 0.000000510 31 6 0.000000145 0.000000924 0.000000458 32 1 0.000000911 -0.000001051 0.000000232 33 1 0.000000880 0.000000194 0.000000660 34 1 -0.000000146 -0.000000136 -0.000000143 35 1 -0.000000017 0.000000886 0.000000316 36 1 -0.000000056 0.000000188 0.000000033 37 1 0.000000024 -0.000000503 -0.000000176 38 1 -0.000000093 -0.000001198 -0.000000520 39 1 -0.000000641 -0.000001298 -0.000000899 40 1 -0.000000518 -0.000000598 -0.000000568 41 1 -0.000000246 0.000000121 -0.000000119 42 1 -0.000000009 0.000001097 0.000000400 43 1 0.000000288 0.000001376 0.000000701 44 1 0.000000593 0.000000444 0.000000570 45 1 0.000000490 0.000000019 0.000000336 46 1 -0.000000700 0.000000532 -0.000000279 47 1 -0.000000696 0.000000986 -0.000000106 48 1 -0.000000572 0.000000978 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000036 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= -1.86D-11 DEPred=-6.57D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.18946997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 -0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 -0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 0.00000 0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 -0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10949 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 -0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 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-3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.568179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977881 7.926453 6.673222 2 9 0 -1.990521 10.818667 2.821743 3 9 0 2.366508 9.377854 -0.055826 4 8 0 1.084619 8.418808 4.468703 5 7 0 1.126002 11.196783 5.089691 6 7 0 2.141804 10.917947 5.937973 7 7 0 2.704285 12.620373 4.567930 8 7 0 -0.492100 7.381576 6.489918 9 7 0 3.768874 4.254738 11.990722 10 6 0 3.060077 11.794865 5.586346 11 6 0 1.482629 12.211040 4.283767 12 6 0 -0.101971 10.427935 5.115411 13 6 0 -0.055174 9.191399 4.179112 14 6 0 -1.350967 8.338839 4.373505 15 6 0 -1.368145 7.117330 3.443826 16 6 0 -1.477975 7.879394 5.803049 17 6 0 -2.193705 7.229003 8.033994 18 6 0 -0.874366 7.013051 7.765468 19 6 0 2.985230 4.722711 11.279091 20 6 0 0.121160 6.430271 8.682388 21 6 0 -0.114450 6.371719 10.060250 22 6 0 0.818147 5.810377 10.914301 23 6 0 2.013887 5.302218 10.397580 24 6 0 2.264530 5.362437 9.024163 25 6 0 1.322707 5.922955 8.178249 26 6 0 0.069150 9.649635 2.729421 27 6 0 1.178337 9.295801 1.965434 28 6 0 1.282416 9.735494 0.657639 29 6 0 0.319160 10.525742 0.057528 30 6 0 -0.792656 10.886016 0.808257 31 6 0 -0.894032 10.445747 2.114485 32 1 0 4.017862 11.846083 6.085024 33 1 0 0.829239 12.615789 3.524509 34 1 0 0.914568 7.975135 5.322586 35 1 0 -2.207740 8.973990 4.140199 36 1 0 -2.743955 7.003299 8.934627 37 1 0 -1.027585 6.782516 10.475268 38 1 0 0.628775 5.771072 11.980545 39 1 0 3.191924 4.968369 8.625166 40 1 0 1.511619 5.964352 7.112836 41 1 0 1.953741 8.678772 2.398053 42 1 0 0.439329 10.848499 -0.969365 43 1 0 -1.581467 11.502750 0.394719 44 1 0 -0.929566 11.081292 4.840427 45 1 0 -0.240762 10.104619 6.146312 46 1 0 -0.485585 6.499242 3.616791 47 1 0 -2.258742 6.512935 3.627400 48 1 0 -1.376594 7.427116 2.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916672 0.000000 3 F 8.714880 5.416645 0.000000 4 O 4.648250 4.234180 4.799413 0.000000 5 N 5.481285 3.872890 5.596758 2.846838 0.000000 6 N 5.975015 5.176568 6.192576 3.085788 1.352474 7 N 7.664995 5.323206 5.657485 4.504033 2.188566 8 N 2.551392 5.245413 7.416436 2.765357 4.374322 9 N 9.342163 12.661989 13.165571 9.006968 10.139082 10 C 7.252782 5.839909 6.177142 4.068086 2.084470 11 C 6.630485 4.017336 5.257400 3.817543 1.343656 12 C 4.117650 2.996699 5.825611 2.421325 1.449037 13 C 4.045107 2.869846 4.882008 1.407084 2.499179 14 C 2.847035 2.994418 5.875214 2.438757 3.849175 15 C 3.697963 3.804502 5.595101 2.959774 5.056835 16 C 1.734685 4.217845 7.166020 2.939105 4.277225 17 C 1.718449 6.332023 9.531961 4.987419 5.952534 18 C 2.540095 6.337896 8.790232 4.084414 5.353958 19 C 8.187593 11.551861 12.269209 7.978398 9.147623 20 C 3.984893 7.619998 9.491376 4.757907 6.052836 21 C 4.699829 8.700055 10.840986 6.074022 7.037501 22 C 6.072426 9.922755 11.639071 6.958495 7.939410 23 C 6.758343 10.191162 11.225366 6.762267 7.981724 24 C 6.291580 9.292250 9.928754 5.611222 7.128528 25 C 4.977366 7.977320 8.990319 4.477355 6.114831 26 C 5.273265 2.370106 3.620679 2.360342 3.013549 27 C 6.427483 3.618570 2.346054 2.654101 3.657520 28 C 7.590125 4.070470 1.346178 4.036953 4.669359 29 C 7.835444 3.614045 2.349921 4.948086 5.140423 30 C 6.923297 2.343832 3.605760 4.796888 4.701968 31 C 5.609933 1.357046 4.059774 3.683188 3.673750 32 H 8.040516 6.914134 6.821229 4.791933 3.126520 33 H 6.811639 3.416808 5.066184 4.309451 2.133410 34 H 4.120407 4.772780 5.744829 0.977179 3.236968 35 H 2.847219 2.277794 6.220408 3.354961 4.117788 36 H 2.453750 7.245139 10.610541 6.050299 6.880800 37 H 4.423551 8.705986 11.364839 6.574015 7.288905 38 H 6.769145 10.780658 12.684747 7.977849 8.784615 39 H 7.115255 9.734651 9.771616 5.798487 7.453909 40 H 4.919219 7.364974 7.985771 3.632923 5.623180 41 H 6.569928 4.507313 2.584688 2.260652 3.777625 42 H 8.867063 4.503062 2.590631 5.991024 6.107780 43 H 7.359312 2.554553 4.506071 5.763337 5.428330 44 H 4.184225 2.295579 6.143215 3.359157 2.073845 45 H 3.537494 3.824170 6.767020 2.722676 2.043848 46 H 4.194073 4.642668 5.468907 2.622218 5.180110 47 H 3.433981 4.388662 6.570148 3.939315 5.960975 48 H 4.592932 3.472677 4.882124 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443873 6.430856 0.000000 9 N 9.147757 11.234546 7.628359 0.000000 10 C 1.317518 1.358390 5.736856 9.918263 0.000000 11 C 2.200682 1.319373 5.664837 11.310473 2.087643 12 C 2.439517 3.602998 3.364784 10.018068 3.476899 13 C 3.301707 4.418559 2.967522 10.000761 4.296875 14 C 4.615063 5.900374 2.476532 10.045629 5.733447 15 C 5.743274 6.937707 3.180559 10.374624 6.788142 16 C 4.727981 6.441561 1.300600 8.885654 5.997649 17 C 6.066156 8.066646 2.302805 7.749471 7.378367 18 C 5.261675 7.380586 1.381654 6.857167 6.564614 19 C 8.223128 10.367819 6.488263 1.157375 9.079003 20 C 5.635073 7.868841 2.467387 5.383663 6.855770 21 C 6.538504 8.783879 3.729571 4.825820 7.713880 22 C 7.252804 9.497894 4.874482 3.505066 8.320303 23 C 7.172228 9.381730 5.086602 2.591389 8.148432 24 C 6.356360 8.528132 4.254213 3.505784 7.336730 25 C 5.535314 7.732954 2.876033 4.827176 6.649492 26 C 4.024838 4.375996 4.427237 11.338632 4.659365 27 C 4.397806 4.489353 5.188985 11.516492 4.785110 28 C 5.478930 5.063064 6.534930 12.831988 5.629675 29 C 6.168913 5.515435 7.205522 13.914996 6.300089 30 C 5.909827 5.419569 6.682268 13.777842 6.204812 31 C 4.904929 4.867882 5.356781 12.554335 5.432211 32 H 2.098250 2.150949 6.358892 9.621215 1.081043 33 H 3.229598 2.145821 6.159267 12.256646 3.146701 34 H 3.247298 5.034960 1.921898 8.151838 4.388976 35 H 5.092100 6.132459 3.316682 10.937182 6.148054 36 H 6.940824 8.961188 3.345228 7.701379 8.237529 37 H 6.908969 9.105167 4.065542 5.629590 8.107661 38 H 8.080362 10.303763 5.830701 3.487061 9.114993 39 H 6.612203 8.674798 4.894373 3.488425 7.473477 40 H 5.129867 7.225068 2.532082 5.640190 6.222762 41 H 4.192888 4.561568 4.940467 10.718492 4.593390 42 H 7.114391 6.239487 8.278164 14.917352 7.123291 43 H 6.703164 6.085429 7.437892 14.684247 6.970097 44 H 3.265670 3.955743 4.074321 10.945496 4.121023 45 H 2.526169 4.182537 2.756120 9.189963 3.750471 46 H 5.640568 6.967652 3.005564 9.657170 6.670419 47 H 6.641361 7.925720 3.474128 10.553518 7.747651 48 H 6.090959 6.952277 4.187131 11.338836 6.994988 11 12 13 14 15 11 C 0.000000 12 C 2.526273 0.000000 13 C 3.390284 1.551730 0.000000 14 C 4.799090 2.544551 1.563242 0.000000 15 C 5.897313 3.918864 2.562479 1.535149 0.000000 16 C 5.462285 2.976793 2.526439 1.506924 2.481681 17 C 7.238807 4.809016 4.825394 3.916775 4.665154 18 C 6.685563 4.390993 4.275304 3.672911 4.351009 19 C 10.356999 8.948258 8.923168 8.919983 9.277793 20 C 7.390450 5.362315 5.285302 4.937233 5.489318 21 C 8.367561 6.395660 6.522415 6.143094 6.775304 22 C 9.239805 7.469643 7.586618 7.340312 7.892781 23 C 9.240820 7.658402 7.620767 7.538753 7.942762 24 C 8.365768 6.821871 6.596703 6.599955 6.885938 25 C 7.398147 5.630766 5.345501 5.240335 5.575121 26 C 3.312810 2.515548 1.525464 2.537308 2.998126 27 C 3.737096 3.583751 2.536301 3.621044 3.662779 28 C 4.395136 4.718870 3.806042 4.763718 4.652214 29 C 4.696274 5.076327 4.348339 5.118547 5.092277 30 C 4.360250 4.386167 3.844251 4.417105 4.634696 31 C 3.670227 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222018 6.637348 7.638462 33 H 1.080376 2.860914 3.596824 4.875079 5.921829 34 H 4.398264 2.663174 1.930603 2.483080 3.078367 35 H 4.911001 2.738477 2.163867 1.091745 2.153379 36 H 8.161806 5.770149 5.884917 4.952567 5.661692 37 H 8.608410 6.547816 6.811011 6.305413 7.047642 38 H 10.071874 8.327690 8.545688 8.269212 8.869931 39 H 8.615435 7.278391 6.938662 7.076337 7.229007 40 H 6.857520 5.149461 4.634157 4.619148 4.804585 41 H 4.031723 3.830086 2.733258 3.865108 3.816630 42 H 5.526336 6.123265 5.431144 6.168452 6.055149 43 H 5.001506 5.062517 4.689727 5.088634 5.345509 44 H 2.721192 1.089682 2.184856 2.813653 4.225617 45 H 3.297902 1.089290 2.176761 2.737404 4.183099 46 H 6.078105 4.222280 2.783732 2.169244 1.091266 47 H 6.848144 4.710951 3.512018 2.171325 1.091859 48 H 5.883791 4.244582 2.834236 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737691 6.605568 5.699796 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717630 3.027202 2.500960 3.716560 1.399087 22 C 5.973097 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265790 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452214 2.418907 25 C 4.160895 3.753895 2.487132 3.717497 1.398299 26 C 3.869696 6.254476 5.762254 10.289556 6.767927 27 C 4.877448 7.243600 6.562388 10.531961 7.378778 28 C 6.126999 8.530916 7.911045 11.867721 8.756119 29 C 6.576007 8.989270 8.554287 12.911489 9.549885 30 C 5.870042 8.218756 7.962997 12.723879 9.093441 31 C 4.531298 6.861281 6.611913 11.480061 7.764793 32 H 6.783683 7.981195 7.079264 8.876209 7.159721 33 H 5.740072 7.647948 7.230399 11.273088 8.084907 34 H 2.442186 4.191636 3.177037 7.095481 3.782113 35 H 2.120322 4.266944 4.331944 9.798166 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820334 2.742081 2.723901 4.581660 2.158265 38 H 6.858926 5.066283 4.644225 2.672822 3.401478 39 H 6.184364 5.870686 4.631902 2.673273 3.401473 40 H 3.784257 4.022102 2.686749 4.590302 2.148010 41 H 4.899968 7.146116 6.291419 9.776871 6.921487 42 H 7.639190 10.054555 9.629836 13.929520 10.619713 43 H 6.510719 8.774865 8.659407 13.612244 9.864808 44 H 3.388148 5.161109 5.010937 9.859694 6.123454 45 H 2.569076 3.955565 3.546958 8.106625 4.479231 46 H 2.769365 4.791859 4.198413 8.597293 5.102271 47 H 2.685192 4.464868 4.392063 9.447354 5.587814 48 H 3.436920 5.698831 5.407261 10.257752 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032403 9.071558 9.026777 7.926130 6.719322 27 C 8.703310 9.610418 9.367387 8.153332 7.070786 28 C 10.083417 10.991870 10.726390 9.491412 8.431884 29 C 10.839666 11.847074 11.707859 10.528282 9.388230 30 C 10.316890 11.423174 11.445986 10.361342 9.133648 31 C 8.963293 10.092322 10.174553 9.141127 7.882818 32 H 7.927615 8.365993 8.089266 7.331464 6.835854 33 H 9.088172 10.046033 10.105979 9.215062 8.166691 34 H 5.106396 5.996895 5.840253 4.727607 3.540175 35 H 6.797107 8.065536 8.393977 7.543050 6.170795 36 H 2.929200 4.246261 5.260320 5.271182 4.275159 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264936 9.057800 8.683154 7.416198 6.434548 42 H 11.916401 12.913081 12.745505 11.545511 10.426897 43 H 11.040928 12.199297 12.305706 11.267761 10.007581 44 H 7.077502 8.229762 8.540700 7.772464 6.543870 45 H 5.410121 6.503501 6.798513 6.086609 4.905051 46 H 6.455398 7.444992 7.325253 6.172125 4.940539 47 H 6.782292 7.941017 8.096698 7.135032 5.821089 48 H 7.837359 8.942380 8.944909 7.837920 6.554806 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628213 5.615859 6.433798 7.194053 7.204657 33 H 3.163538 3.684415 4.089060 4.080249 3.605646 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762430 4.037163 4.988918 5.045925 4.093916 36 H 7.308984 8.319230 9.601306 10.029614 9.215257 37 H 8.331947 9.143302 10.509140 11.151446 10.504523 38 H 10.046877 10.631472 12.014662 12.839824 12.369444 39 H 8.150202 8.193487 9.479092 10.608561 10.582981 40 H 5.905621 6.140471 7.479547 8.485612 8.323472 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987082 4.919324 4.974342 4.039217 45 H 3.460954 4.488627 5.708052 6.128959 5.423099 46 H 3.319659 3.649158 4.728185 5.434028 5.217848 47 H 4.008034 4.724403 5.634196 5.957532 5.405629 48 H 2.672063 3.194740 3.927615 4.237058 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469376 0.000000 33 H 3.109166 4.161250 0.000000 34 H 4.434734 5.019560 4.977552 0.000000 35 H 2.827617 7.126666 4.781738 3.484903 0.000000 36 H 7.860471 8.791755 8.575380 5.232217 5.211304 37 H 9.129063 8.388711 9.262176 5.634220 6.806498 38 H 11.023188 9.118599 10.880941 7.019117 8.931714 39 H 9.438520 7.378174 9.491155 5.013385 8.081849 40 H 7.131169 6.475524 7.588369 2.757665 5.632772 41 H 3.363395 5.280740 4.246589 3.182433 4.521078 42 H 3.383813 7.972796 4.844610 6.933304 6.052140 43 H 2.132468 7.990615 4.104382 6.554245 4.562397 44 H 2.799275 5.158582 2.679499 3.644381 2.562180 45 H 4.098629 4.601340 3.784802 2.558909 3.028499 46 H 4.242482 7.413630 6.256950 2.654887 3.060090 47 H 4.429262 8.595239 6.840398 3.883501 2.514430 48 H 3.070035 7.888286 5.749619 3.755758 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316947 0.000000 38 H 4.708642 2.456096 0.000000 39 H 6.282624 4.951592 4.297980 0.000000 40 H 4.744285 4.292190 4.950895 2.470333 0.000000 41 H 8.222065 8.816206 10.101208 7.353715 5.458272 42 H 11.090893 12.233710 13.911014 11.584805 9.504034 43 H 9.722472 11.144723 13.113682 11.542255 9.239812 44 H 6.056774 7.088054 9.033723 8.287265 6.107888 45 H 4.864038 5.513195 7.319427 6.656510 4.598567 46 H 5.799456 6.885689 8.469027 6.399333 4.061683 47 H 5.351873 6.962881 8.869224 7.554674 5.163800 48 H 6.692008 8.110932 9.929664 8.105571 5.719755 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477807 5.973420 4.512973 0.000000 45 H 4.571470 7.186705 6.069026 1.770219 0.000000 46 H 3.490842 6.387826 6.051264 4.763359 4.411027 47 H 4.893583 6.870731 5.983910 4.909993 4.828805 48 H 3.557777 5.132192 4.545768 4.418212 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4602604949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000002 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000130 0.000000625 0.000000253 2 9 0.000000328 0.000001070 0.000000663 3 9 -0.000000273 0.000000424 -0.000000055 4 8 -0.000000099 -0.000000050 -0.000000148 5 7 0.000000644 -0.000000297 0.000000527 6 7 0.000000746 -0.000000716 0.000000105 7 7 0.000001008 -0.000000438 0.000000565 8 7 -0.000000258 0.000000110 -0.000000158 9 7 -0.000000434 -0.000002046 -0.000001029 10 6 0.000000809 -0.000000578 0.000000268 11 6 0.000000752 -0.000000061 0.000000523 12 6 0.000000531 0.000000362 0.000000374 13 6 0.000000015 0.000000115 0.000000244 14 6 -0.000000075 0.000000828 0.000000055 15 6 -0.000000663 0.000000734 -0.000000114 16 6 0.000000043 0.000000285 0.000000079 17 6 0.000000002 0.000000170 0.000000011 18 6 -0.000000228 -0.000000120 -0.000000001 19 6 -0.000000489 -0.000001688 -0.000000950 20 6 -0.000000264 -0.000000473 -0.000000468 21 6 -0.000000132 -0.000000719 -0.000000281 22 6 -0.000000327 -0.000001031 -0.000000475 23 6 -0.000000242 -0.000001352 -0.000000708 24 6 -0.000000459 -0.000001107 -0.000000788 25 6 -0.000000434 -0.000000666 -0.000000562 26 6 0.000000062 0.000000603 0.000000172 27 6 -0.000000139 0.000000382 0.000000075 28 6 -0.000000185 0.000000633 0.000000067 29 6 0.000000025 0.000000929 0.000000367 30 6 0.000000148 0.000001108 0.000000550 31 6 0.000000212 0.000000898 0.000000352 32 1 0.000000907 -0.000001096 0.000000239 33 1 0.000000862 0.000000236 0.000000671 34 1 -0.000000183 -0.000000111 -0.000000140 35 1 0.000000027 0.000000908 0.000000331 36 1 -0.000000092 0.000000202 0.000000018 37 1 0.000000037 -0.000000563 -0.000000169 38 1 -0.000000109 -0.000001231 -0.000000509 39 1 -0.000000600 -0.000001269 -0.000000903 40 1 -0.000000474 -0.000000599 -0.000000533 41 1 -0.000000265 0.000000113 -0.000000119 42 1 -0.000000001 0.000001096 0.000000391 43 1 0.000000291 0.000001384 0.000000718 44 1 0.000000604 0.000000411 0.000000552 45 1 0.000000398 0.000000053 0.000000329 46 1 -0.000000653 0.000000542 -0.000000250 47 1 -0.000000663 0.000001015 -0.000000104 48 1 -0.000000576 0.000000977 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000053 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.18D-11 DEPred=-1.57D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.13408884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 -0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86312 -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 0.000210 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.030106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977891 7.926422 6.673210 2 9 0 -1.990502 10.818687 2.821763 3 9 0 2.366491 9.377836 -0.055841 4 8 0 1.084617 8.418779 4.468689 5 7 0 1.126027 11.196768 5.089681 6 7 0 2.141864 10.917902 5.937911 7 7 0 2.704277 12.620396 4.567922 8 7 0 -0.492100 7.381580 6.489922 9 7 0 3.768873 4.254777 11.990750 10 6 0 3.060116 11.794845 5.586287 11 6 0 1.482613 12.211065 4.283789 12 6 0 -0.101944 10.427918 5.115417 13 6 0 -0.055167 9.191387 4.179111 14 6 0 -1.350969 8.338844 4.373507 15 6 0 -1.368170 7.117340 3.443820 16 6 0 -1.477976 7.879389 5.803049 17 6 0 -2.193717 7.228973 8.033983 18 6 0 -0.874372 7.013041 7.765467 19 6 0 2.985227 4.722741 11.279114 20 6 0 0.121155 6.430270 8.682393 21 6 0 -0.114484 6.371671 10.060248 22 6 0 0.818113 5.810339 10.914304 23 6 0 2.013884 5.302237 10.397597 24 6 0 2.264555 5.362504 9.024187 25 6 0 1.322731 5.923010 8.178268 26 6 0 0.069154 9.649631 2.729421 27 6 0 1.178333 9.295787 1.965426 28 6 0 1.282408 9.735486 0.657632 29 6 0 0.319157 10.525747 0.057531 30 6 0 -0.792649 10.886030 0.808269 31 6 0 -0.894022 10.445756 2.114495 32 1 0 4.017919 11.846049 6.084930 33 1 0 0.829189 12.615842 3.524575 34 1 0 0.914571 7.975116 5.322578 35 1 0 -2.207734 8.974008 4.140211 36 1 0 -2.743971 7.003258 8.934611 37 1 0 -1.027643 6.782423 10.475258 38 1 0 0.628718 5.770997 11.980543 39 1 0 3.191972 4.968480 8.625199 40 1 0 1.511667 5.964442 7.112860 41 1 0 1.953732 8.678747 2.398037 42 1 0 0.439323 10.848507 -0.969361 43 1 0 -1.581457 11.502775 0.394739 44 1 0 -0.929541 11.081279 4.840447 45 1 0 -0.240725 10.104598 6.146318 46 1 0 -0.485615 6.499242 3.616774 47 1 0 -2.258772 6.512955 3.627399 48 1 0 -1.376625 7.427132 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916683 0.000000 3 F 8.714881 5.416646 0.000000 4 O 4.648258 4.234180 4.799413 0.000000 5 N 5.481320 3.872874 5.596754 2.846852 0.000000 6 N 5.975074 5.176550 6.192522 3.085774 1.352474 7 N 7.665028 5.323173 5.657515 4.504079 2.188566 8 N 2.551392 5.245408 7.416441 2.765358 4.374319 9 N 9.342164 12.661976 13.165590 9.006972 10.139064 10 C 7.252836 5.839882 6.177108 4.068101 2.084469 11 C 6.630505 4.017308 5.257453 3.817594 1.343656 12 C 4.117678 2.996699 5.825612 2.421328 1.449036 13 C 4.045119 2.869847 4.882009 1.407084 2.499182 14 C 2.847034 2.994417 5.875214 2.438756 3.849175 15 C 3.697942 3.804500 5.595102 2.959774 5.056837 16 C 1.734686 4.217846 7.166022 2.939106 4.277234 17 C 1.718449 6.332028 9.531966 4.987428 5.952564 18 C 2.540095 6.337894 8.790240 4.084420 5.353971 19 C 8.187594 11.551849 12.269227 7.978402 9.147608 20 C 3.984893 7.619992 9.491386 4.757912 6.052838 21 C 4.699827 8.700060 10.841011 6.074045 7.037540 22 C 6.072424 9.922756 11.639098 6.958516 7.939437 23 C 6.758344 10.191152 11.225382 6.762271 7.981714 24 C 6.291583 9.292229 9.928756 5.611206 7.128480 25 C 4.977369 7.977299 8.990317 4.477335 6.114784 26 C 5.273273 2.370106 3.620679 2.360342 3.013542 27 C 6.427487 3.618570 2.346055 2.654101 3.657517 28 C 7.590128 4.070470 1.346178 4.036953 4.669353 29 C 7.835447 3.614045 2.349921 4.948086 5.140412 30 C 6.923301 2.343832 3.605760 4.796888 4.701953 31 C 5.609941 1.357046 4.059773 3.683189 3.673737 32 H 8.040579 6.914106 6.821170 4.791939 3.126520 33 H 6.811639 3.416778 5.066297 4.309517 2.133411 34 H 4.120417 4.772779 5.744831 0.977179 3.236973 35 H 2.847220 2.277792 6.220408 3.354960 4.117781 36 H 2.453749 7.245145 10.610545 6.050310 6.880836 37 H 4.423547 8.706004 11.364874 6.574053 7.288976 38 H 6.769141 10.780665 12.684782 7.977879 8.784662 39 H 7.115258 9.734621 9.771607 5.798456 7.453831 40 H 4.919226 7.364943 7.985754 3.632875 5.623096 41 H 6.569932 4.507313 2.584688 2.260651 3.777627 42 H 8.867064 4.503062 2.590630 5.991024 6.107768 43 H 7.359316 2.554553 4.506071 5.763337 5.428313 44 H 4.184242 2.295578 6.143223 3.359158 2.073841 45 H 3.537534 3.824174 6.767019 2.722675 2.043852 46 H 4.194053 4.642665 5.468905 2.622215 5.180115 47 H 3.433946 4.388661 6.570149 3.939313 5.960977 48 H 4.592912 3.472674 4.882126 3.366125 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430871 0.000000 9 N 9.147746 11.234559 7.628361 0.000000 10 C 1.317518 1.358390 5.736872 9.918272 0.000000 11 C 2.200682 1.319373 5.664842 11.310470 2.087643 12 C 2.439519 3.602996 3.364768 10.018038 3.476899 13 C 3.301693 4.418575 2.967518 10.000755 4.296874 14 C 4.615061 5.900382 2.476535 10.045635 5.733450 15 C 5.743265 6.937726 3.180575 10.374656 6.788146 16 C 4.728001 6.441578 1.300600 8.885656 5.997671 17 C 6.066216 8.066682 2.302805 7.749472 7.378425 18 C 5.261710 7.380613 1.381654 6.857168 6.564654 19 C 8.223122 10.367834 6.488265 1.157375 9.079016 20 C 5.635095 7.868866 2.467387 5.383664 6.855803 21 C 6.538577 8.783941 3.729576 4.825820 7.713963 22 C 7.252862 9.497950 4.874486 3.505066 8.320376 23 C 7.172229 9.381748 5.086604 2.591389 8.148451 24 C 6.356305 8.528110 4.254212 3.505784 7.336695 25 C 5.535262 7.732932 2.876030 4.827176 6.649460 26 C 4.024803 4.376003 4.427237 11.338632 4.659343 27 C 4.397760 4.489378 5.188989 11.516502 4.785085 28 C 5.478879 5.063081 6.534934 12.832000 5.629640 29 C 6.168866 5.515431 7.205524 13.915003 6.300048 30 C 5.909790 5.419549 6.682267 13.777841 6.204772 31 C 4.904899 4.867865 5.356779 12.554331 5.432180 32 H 2.098250 2.150949 6.358913 9.621234 1.081043 33 H 3.229598 2.145821 6.159269 12.256642 3.146701 34 H 3.247287 5.034995 1.921900 8.151839 4.388991 35 H 5.092097 6.132449 3.316680 10.937181 6.148048 36 H 6.940896 8.961229 3.345228 7.701381 8.237597 37 H 6.909087 9.105260 4.065549 5.629589 8.107785 38 H 8.080449 10.303842 5.830706 3.487061 9.115095 39 H 6.612101 8.674743 4.894370 3.488426 7.473396 40 H 5.129758 7.225009 2.532077 5.640190 6.222678 41 H 4.192841 4.561613 4.940472 10.718507 4.593375 42 H 7.114342 6.239480 8.278166 14.917361 7.123246 43 H 6.703130 6.085396 7.437890 14.684242 6.970055 44 H 3.265678 3.955728 4.074297 10.945458 4.121021 45 H 2.526189 4.182536 2.756099 9.189922 3.750482 46 H 5.640557 6.967684 3.005585 9.657212 6.670428 47 H 6.641358 7.925735 3.474145 10.553554 7.747656 48 H 6.090943 6.952292 4.187146 11.338870 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390306 1.551731 0.000000 14 C 4.799097 2.544549 1.563242 0.000000 15 C 5.897333 3.918863 2.562479 1.535149 0.000000 16 C 5.462294 2.976794 2.526441 1.506925 2.481680 17 C 7.238825 4.809032 4.825402 3.916775 4.665146 18 C 6.685575 4.390991 4.275306 3.672914 4.351017 19 C 10.356998 8.948230 8.923162 8.919989 9.277823 20 C 7.390458 5.362301 5.285301 4.937236 5.489335 21 C 8.367599 6.395674 6.522430 6.143101 6.775313 22 C 9.239836 7.469647 7.586628 7.340319 7.892795 23 C 9.240822 7.658378 7.620762 7.538758 7.942789 24 C 8.365739 6.821820 6.596683 6.599958 6.885974 25 C 7.398118 5.630714 5.345479 5.240337 5.575156 26 C 3.312834 2.515548 1.525465 2.537308 2.998127 27 C 3.737143 3.583752 2.536301 3.621044 3.662780 28 C 4.395178 4.718871 3.806043 4.763718 4.652214 29 C 4.696294 5.076329 4.348339 5.118546 5.092275 30 C 4.360250 4.386168 3.844252 4.417103 4.634693 31 C 3.670224 3.103746 2.557295 3.122661 3.615284 32 H 3.131313 4.463667 5.222012 6.637350 7.638462 33 H 1.080377 2.860909 3.596859 4.875089 5.921861 34 H 4.398297 2.663166 1.930601 2.483084 3.078378 35 H 4.910989 2.738473 2.163865 1.091745 2.153379 36 H 8.161826 5.770169 5.884926 4.952566 5.661680 37 H 8.608474 6.547858 6.811041 6.305422 7.047641 38 H 10.071923 8.327709 8.545707 8.269220 8.869940 39 H 8.615381 7.278319 6.938628 7.076338 7.229052 40 H 6.857462 5.149382 4.634115 4.619148 4.804632 41 H 4.031784 3.830086 2.733258 3.865109 3.816633 42 H 5.526355 6.123267 5.431144 6.168451 6.055147 43 H 5.001490 5.062517 4.689728 5.088632 5.345505 44 H 2.721171 1.089682 2.184854 2.813643 4.225609 45 H 3.297895 1.089290 2.176762 2.737406 4.183101 46 H 6.078137 4.222278 2.783730 2.169243 1.091266 47 H 6.848158 4.710950 3.512017 2.171325 1.091859 48 H 5.883812 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717633 3.027197 2.500960 3.716560 1.399087 22 C 5.973100 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160894 3.753899 2.487133 3.717497 1.398299 26 C 3.869698 6.254482 5.762257 10.289556 6.767929 27 C 4.877450 7.243606 6.562394 10.531971 7.378785 28 C 6.127000 8.530921 7.911051 11.867732 8.756126 29 C 6.576008 8.989274 8.554291 12.911495 9.549889 30 C 5.870042 8.218760 7.962998 12.723878 9.093441 31 C 4.531299 6.861286 6.611914 11.480057 7.764792 32 H 6.783710 7.981267 7.079314 8.876233 7.159766 33 H 5.740074 7.647946 7.230399 11.273084 8.084906 34 H 2.442191 4.191646 3.177045 7.095483 3.782118 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489560 1.079285 2.205083 6.597057 2.932725 37 H 4.820339 2.742071 2.723901 4.581659 2.158266 38 H 6.858929 5.066278 4.644224 2.672822 3.401479 39 H 6.184363 5.870691 4.631903 2.673274 3.401474 40 H 3.784256 4.022110 2.686752 4.590302 2.148011 41 H 4.899970 7.146123 6.291428 9.776885 6.921497 42 H 7.639191 10.054558 9.629840 13.929528 10.619717 43 H 6.510718 8.774867 8.659406 13.612240 9.864806 44 H 3.388138 5.161111 5.010923 9.859657 6.123430 45 H 2.569082 3.955588 3.546954 8.106586 4.479210 46 H 2.769365 4.791853 4.198425 8.597333 5.102295 47 H 2.685189 4.464852 4.392068 9.447388 5.587831 48 H 3.436919 5.698824 5.407269 10.257784 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405925 1.384479 0.000000 26 C 8.032419 9.071572 9.026778 7.926117 6.719307 27 C 8.703331 9.610439 9.367395 8.153325 7.070777 28 C 10.083439 10.991891 10.726400 9.491408 8.431877 29 C 10.839683 11.847090 11.707865 10.528275 9.388222 30 C 10.316902 11.423185 11.445986 10.361330 9.133635 31 C 8.963305 10.092331 10.174550 9.141111 7.882802 32 H 7.927719 8.366087 8.089297 7.331431 6.835824 33 H 9.088191 10.046049 10.105976 9.215038 8.166666 34 H 5.106418 5.996913 5.840256 4.727591 3.540155 35 H 6.797108 8.065537 8.393976 7.543047 6.170791 36 H 2.929191 4.246256 5.260322 5.271189 4.275167 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264962 9.057826 8.683167 7.416195 6.434541 42 H 11.916419 12.913099 12.745512 11.545506 10.426890 43 H 11.040937 12.199304 12.305702 11.267747 10.007567 44 H 7.077502 8.229753 8.540666 7.772408 6.543815 45 H 5.410132 6.503498 6.798478 6.086544 4.904986 46 H 6.455413 7.445014 7.325289 6.172173 4.940585 47 H 6.782292 7.941025 8.096728 7.135079 5.821135 48 H 7.837369 8.942396 8.944937 7.837956 6.554839 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382152 32 H 5.628182 5.615817 6.433744 7.193996 7.204607 33 H 3.163595 3.684510 4.089159 4.080322 3.605680 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037163 4.988917 5.045924 4.093915 36 H 7.308991 8.319237 9.601311 10.029618 9.215260 37 H 8.331976 9.143335 10.509171 11.151474 10.504546 38 H 10.046899 10.631501 12.014691 12.839848 12.369461 39 H 8.150176 8.193468 9.479078 10.608545 10.582959 40 H 5.905590 6.140444 7.479526 8.485591 8.323447 41 H 2.145709 1.081266 2.143918 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987087 4.919331 4.974349 4.039223 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319656 3.649156 4.728182 5.434024 5.217843 47 H 4.008035 4.724405 5.634197 5.957531 5.405627 48 H 2.672065 3.194743 3.927616 4.237057 3.851069 31 32 33 34 35 31 C 0.000000 32 H 6.469338 0.000000 33 H 3.109189 4.161250 0.000000 34 H 4.434734 5.019569 4.977594 0.000000 35 H 2.827616 7.126662 4.781723 3.484905 0.000000 36 H 7.860476 8.791841 8.575376 5.232229 5.211302 37 H 9.129086 8.388861 9.262213 5.634254 6.806502 38 H 11.023203 9.118728 10.880969 7.019142 8.931716 39 H 9.438494 7.378083 9.491115 5.013355 8.081844 40 H 7.131141 6.475434 7.588326 2.757616 5.632767 41 H 3.363394 5.280706 4.246694 3.182435 4.521079 42 H 3.383813 7.972732 4.844681 6.933306 6.052139 43 H 2.132467 7.990564 4.104389 6.554245 4.562395 44 H 2.799279 5.158583 2.679466 3.644372 2.562166 45 H 4.098632 4.601355 3.784785 2.558896 3.028502 46 H 4.242478 7.413633 6.256997 2.654899 3.060089 47 H 4.429261 8.595243 6.840418 3.883510 2.514431 48 H 3.070033 7.888276 5.749658 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316926 0.000000 38 H 4.708631 2.456094 0.000000 39 H 6.282634 4.951592 4.297981 0.000000 40 H 4.744298 4.292190 4.950894 2.470332 0.000000 41 H 8.222073 8.816243 10.101242 7.353698 5.458244 42 H 11.090895 12.233737 13.911039 11.584791 9.504015 43 H 9.722474 11.144743 13.113696 11.542232 9.239789 44 H 6.056780 7.088080 9.033728 8.287191 6.107813 45 H 4.864065 5.513239 7.319441 6.656424 4.598475 46 H 5.799447 6.885694 8.469044 6.399391 4.061744 47 H 5.351851 6.962863 8.869223 7.554736 5.163867 48 H 6.691997 8.110933 9.929676 8.105615 5.719798 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973428 4.512978 0.000000 45 H 4.571467 7.186707 6.069030 1.770218 0.000000 46 H 3.490842 6.387821 6.051258 4.763350 4.411027 47 H 4.893586 6.870730 5.983908 4.909982 4.828807 48 H 3.557782 5.132190 4.545763 4.418206 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4594153603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000004 -0.000018 0.000020 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1365 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1365 251. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000014 0.000000682 0.000000159 2 9 0.000000373 0.000001063 0.000000574 3 9 -0.000000335 0.000000447 -0.000000037 4 8 -0.000000141 -0.000000003 -0.000000031 5 7 0.000000572 0.000000050 0.000000218 6 7 0.000000647 -0.000000371 0.000000442 7 7 0.000000979 -0.000000499 0.000000481 8 7 -0.000000153 -0.000000050 0.000000000 9 7 -0.000000534 -0.000002012 -0.000001108 10 6 0.000000936 -0.000000894 0.000000297 11 6 0.000000958 -0.000000054 0.000000553 12 6 0.000000315 -0.000000112 0.000000372 13 6 0.000000105 0.000000646 0.000000040 14 6 -0.000000258 0.000000335 0.000000194 15 6 -0.000000398 0.000000857 -0.000000055 16 6 -0.000000267 0.000000557 0.000000060 17 6 -0.000000170 0.000000206 -0.000000004 18 6 -0.000000082 -0.000000032 -0.000000389 19 6 -0.000000373 -0.000001706 -0.000000900 20 6 -0.000000209 -0.000000553 -0.000000204 21 6 -0.000000101 -0.000000673 -0.000000417 22 6 0.000000015 -0.000001168 -0.000000583 23 6 -0.000000525 -0.000001224 -0.000000712 24 6 -0.000000503 -0.000001114 -0.000000673 25 6 -0.000000394 -0.000000794 -0.000000515 26 6 -0.000000010 0.000000463 0.000000303 27 6 -0.000000107 0.000000405 0.000000008 28 6 -0.000000124 0.000000564 0.000000211 29 6 -0.000000013 0.000000965 0.000000344 30 6 0.000000228 0.000001105 0.000000450 31 6 0.000000114 0.000000908 0.000000598 32 1 0.000000912 -0.000001024 0.000000209 33 1 0.000000856 0.000000189 0.000000662 34 1 -0.000000117 -0.000000149 -0.000000153 35 1 -0.000000066 0.000000869 0.000000314 36 1 -0.000000030 0.000000165 0.000000032 37 1 -0.000000003 -0.000000483 -0.000000181 38 1 -0.000000082 -0.000001203 -0.000000521 39 1 -0.000000636 -0.000001308 -0.000000883 40 1 -0.000000537 -0.000000575 -0.000000586 41 1 -0.000000234 0.000000115 -0.000000140 42 1 -0.000000025 0.000001099 0.000000409 43 1 0.000000287 0.000001380 0.000000683 44 1 0.000000611 0.000000465 0.000000586 45 1 0.000000580 0.000000003 0.000000328 46 1 -0.000000767 0.000000527 -0.000000313 47 1 -0.000000739 0.000000956 -0.000000107 48 1 -0.000000572 0.000000981 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 Search for a local minimum. Step number 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= 5.28D-11 DEPred=-4.03D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.14192688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425837D-03 Quartic linear search produced a step of -0.82353. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 0.00000 -0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 -0.00000 0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 -0.00000 0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 0.00000 1.86311 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 -0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A8 1.96052 -0.00000 -0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 -0.00000 0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A11 2.15209 -0.00000 -0.00000 0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 0.00000 0.00000 2.14575 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 -0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 -0.00000 -0.00000 -0.00000 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 -0.00000 0.00000 0.01484 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D105 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01180 D106 3.12663 -0.00000 -0.00000 0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D113 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 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 0.000033 0.000004 NO Predicted change in Energy=-1.829284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977884 7.926440 6.673215 2 9 0 -1.990519 10.818676 2.821752 3 9 0 2.366494 9.377852 -0.055837 4 8 0 1.084619 8.418802 4.468695 5 7 0 1.126010 11.196775 5.089693 6 7 0 2.141814 10.917931 5.937971 7 7 0 2.704296 12.620362 4.567934 8 7 0 -0.492099 7.381577 6.489917 9 7 0 3.768875 4.254760 11.990734 10 6 0 3.060088 11.794849 5.586345 11 6 0 1.482638 12.211034 4.283773 12 6 0 -0.101965 10.427929 5.115413 13 6 0 -0.055173 9.191397 4.179109 14 6 0 -1.350967 8.338839 4.373503 15 6 0 -1.368148 7.117331 3.443822 16 6 0 -1.477975 7.879391 5.803047 17 6 0 -2.193709 7.228990 8.033987 18 6 0 -0.874367 7.013047 7.765465 19 6 0 2.985230 4.722729 11.279100 20 6 0 0.121159 6.430272 8.682388 21 6 0 -0.114459 6.371710 10.060248 22 6 0 0.818138 5.810373 10.914302 23 6 0 2.013887 5.302230 10.397586 24 6 0 2.264538 5.362459 9.024171 25 6 0 1.322714 5.922971 8.178255 26 6 0 0.069148 9.649637 2.729419 27 6 0 1.178331 9.295799 1.965427 28 6 0 1.282406 9.735496 0.657633 29 6 0 0.319152 10.525749 0.057528 30 6 0 -0.792659 10.886026 0.808261 31 6 0 -0.894033 10.445753 2.114488 32 1 0 4.017875 11.846062 6.085020 33 1 0 0.829246 12.615788 3.524519 34 1 0 0.914570 7.975131 5.322579 35 1 0 -2.207739 8.973992 4.140200 36 1 0 -2.743960 7.003281 8.934618 37 1 0 -1.027601 6.782496 10.475263 38 1 0 0.628760 5.771060 11.980545 39 1 0 3.191939 4.968403 8.625178 40 1 0 1.511634 5.964376 7.112843 41 1 0 1.953734 8.678766 2.398042 42 1 0 0.439319 10.848508 -0.969365 43 1 0 -1.581470 11.502763 0.394728 44 1 0 -0.929558 11.081290 4.840433 45 1 0 -0.240756 10.104610 6.146312 46 1 0 -0.485590 6.499241 3.616786 47 1 0 -2.258747 6.512938 3.627396 48 1 0 -1.376597 7.427118 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916674 0.000000 3 F 8.714879 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481294 3.872889 5.596763 2.846837 0.000000 6 N 5.975024 5.176567 6.192580 3.085786 1.352474 7 N 7.665004 5.323204 5.657494 4.504033 2.188566 8 N 2.551392 5.245412 7.416439 2.765360 4.374316 9 N 9.342163 12.661984 13.165585 9.006973 10.139066 10 C 7.252791 5.839907 6.177148 4.068085 2.084469 11 C 6.630492 4.017335 5.257407 3.817543 1.343656 12 C 4.117658 2.996698 5.825613 2.421325 1.449036 13 C 4.045110 2.869846 4.882008 1.407085 2.499180 14 C 2.847035 2.994420 5.875212 2.438757 3.849174 15 C 3.697957 3.804506 5.595098 2.959773 5.056834 16 C 1.734686 4.217845 7.166020 2.939106 4.277224 17 C 1.718449 6.332024 9.531963 4.987423 5.952538 18 C 2.540095 6.337895 8.790236 4.084418 5.353956 19 C 8.187593 11.551857 12.269222 7.978403 9.147608 20 C 3.984893 7.619996 9.491382 4.757911 6.052829 21 C 4.699828 8.700054 10.840996 6.074030 7.037502 22 C 6.072425 9.922752 11.639083 6.958503 7.939406 23 C 6.758343 10.191159 11.225377 6.762272 7.981711 24 C 6.291581 9.292245 9.928763 5.611222 7.128506 25 C 4.977367 7.977316 8.990325 4.477354 6.114811 26 C 5.273266 2.370106 3.620679 2.360342 3.013551 27 C 6.427483 3.618570 2.346055 2.654102 3.657524 28 C 7.590124 4.070470 1.346178 4.036954 4.669363 29 C 7.835443 3.614045 2.349921 4.948086 5.140427 30 C 6.923297 2.343832 3.605760 4.796888 4.701970 31 C 5.609934 1.357046 4.059773 3.683189 3.673751 32 H 8.040525 6.914133 6.821234 4.791931 3.126520 33 H 6.811646 3.416807 5.066192 4.309452 2.133410 34 H 4.120411 4.772779 5.744830 0.977179 3.236963 35 H 2.847218 2.277795 6.220405 3.354961 4.117789 36 H 2.453750 7.245139 10.610542 6.050305 6.880807 37 H 4.423549 8.705986 11.364850 6.574027 7.288914 38 H 6.769143 10.780656 12.684761 7.977859 8.784616 39 H 7.115256 9.734645 9.771623 5.798483 7.453880 40 H 4.919222 7.364969 7.985774 3.632915 5.623152 41 H 6.569928 4.507313 2.584688 2.260652 3.777629 42 H 8.867061 4.503062 2.590631 5.991024 6.107784 43 H 7.359311 2.554553 4.506071 5.763337 5.428331 44 H 4.184233 2.295577 6.143217 3.359158 2.073844 45 H 3.537502 3.824168 6.767022 2.722677 2.043849 46 H 4.194066 4.642672 5.468907 2.622216 5.180109 47 H 3.433971 4.388666 6.570144 3.939314 5.960975 48 H 4.592927 3.472683 4.882118 3.366121 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443865 6.430850 0.000000 9 N 9.147738 11.234527 7.628360 0.000000 10 C 1.317518 1.358390 5.736850 9.918242 0.000000 11 C 2.200682 1.319373 5.664831 11.310456 2.087643 12 C 2.439517 3.602998 3.364778 10.018057 3.476899 13 C 3.301707 4.418559 2.967521 10.000760 4.296874 14 C 4.615062 5.900373 2.476533 10.045631 5.733446 15 C 5.743271 6.937707 3.180563 10.374634 6.788140 16 C 4.727981 6.441561 1.300600 8.885655 5.997648 17 C 6.066162 8.066652 2.302805 7.749471 7.378374 18 C 5.261673 7.380584 1.381654 6.857167 6.564612 19 C 8.223110 10.367801 6.488264 1.157375 9.078984 20 C 5.635065 7.868834 2.467387 5.383664 6.855762 21 C 6.538506 8.783880 3.729572 4.825820 7.713883 22 C 7.252802 9.497891 4.874483 3.505066 8.320301 23 C 7.172213 9.381715 5.086603 2.591389 8.148416 24 C 6.356332 8.528107 4.254213 3.505784 7.336701 25 C 5.535289 7.732932 2.876033 4.827176 6.649467 26 C 4.024838 4.375997 4.427238 11.338635 4.659365 27 C 4.397808 4.489357 5.188988 11.516500 4.785113 28 C 5.478932 5.063070 6.534932 12.831998 5.629679 29 C 6.168915 5.515440 7.205524 13.915003 6.300092 30 C 5.909828 5.419572 6.682268 13.777844 6.204813 31 C 4.904929 4.867883 5.356781 12.554335 5.432211 32 H 2.098250 2.150949 6.358886 9.621191 1.081043 33 H 3.229598 2.145821 6.159262 12.256631 3.146701 34 H 3.247292 5.034956 1.921900 8.151841 4.388971 35 H 5.092100 6.132459 3.316681 10.937182 6.148054 36 H 6.940833 8.961195 3.345228 7.701379 8.237538 37 H 6.908982 9.105179 4.065543 5.629590 8.107676 38 H 8.080366 10.303766 5.830702 3.487061 9.114998 39 H 6.612165 8.674763 4.894373 3.488425 7.473437 40 H 5.129831 7.225038 2.532082 5.640190 6.222727 41 H 4.192891 4.561574 4.940470 10.718503 4.593394 42 H 7.114394 6.239492 8.278166 14.917360 7.123295 43 H 6.703165 6.085430 7.437892 14.684247 6.970098 44 H 3.265671 3.955742 4.074316 10.945483 4.121023 45 H 2.526170 4.182537 2.756111 9.189949 3.750472 46 H 5.640564 6.967652 3.005568 9.657183 6.670416 47 H 6.641359 7.925720 3.474134 10.553531 7.747649 48 H 6.090957 6.952277 4.187134 11.338846 6.994986 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390284 1.551730 0.000000 14 C 4.799089 2.544550 1.563242 0.000000 15 C 5.897313 3.918864 2.562479 1.535149 0.000000 16 C 5.462284 2.976793 2.526440 1.506924 2.481680 17 C 7.238811 4.809021 4.825397 3.916775 4.665151 18 C 6.685561 4.390992 4.275305 3.672912 4.351011 19 C 10.356983 8.948247 8.923168 8.919985 9.277802 20 C 7.390443 5.362310 5.285303 4.937234 5.489323 21 C 8.367561 6.395660 6.522418 6.143095 6.775307 22 C 9.239802 7.469641 7.586621 7.340314 7.892785 23 C 9.240807 7.658393 7.620767 7.538755 7.942770 24 C 8.365747 6.821856 6.596700 6.599957 6.885948 25 C 7.398128 5.630752 5.345498 5.240337 5.575131 26 C 3.312812 2.515549 1.525465 2.537308 2.998127 27 C 3.737100 3.583753 2.536301 3.621043 3.662776 28 C 4.395142 4.718872 3.806042 4.763717 4.652212 29 C 4.696278 5.076328 4.348339 5.118546 5.092277 30 C 4.360253 4.386168 3.844252 4.417105 4.634698 31 C 3.670227 3.103746 2.557295 3.122663 3.615288 32 H 3.131313 4.463666 5.222017 6.637346 7.638459 33 H 1.080377 2.860913 3.596824 4.875080 5.921831 34 H 4.398260 2.663171 1.930603 2.483080 3.078368 35 H 4.911001 2.738478 2.163866 1.091745 2.153379 36 H 8.161812 5.770155 5.884920 4.952567 5.661687 37 H 8.608419 6.547823 6.811018 6.305414 7.047641 38 H 10.071875 8.327691 8.545693 8.269214 8.869934 39 H 8.615406 7.278371 6.938656 7.076339 7.229020 40 H 6.857494 5.149441 4.634150 4.619150 4.804598 41 H 4.031728 3.830088 2.733258 3.865106 3.816626 42 H 5.526341 6.123267 5.431144 6.168452 6.055149 43 H 5.001507 5.062516 4.689727 5.088635 5.345512 44 H 2.721191 1.089682 2.184856 2.813654 4.225619 45 H 3.297902 1.089290 2.176761 2.737402 4.183097 46 H 6.078105 4.222279 2.783732 2.169244 1.091266 47 H 6.848144 4.710951 3.512017 2.171325 1.091859 48 H 5.883792 4.244582 2.834235 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605567 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160896 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762256 10.289559 6.767929 27 C 4.877448 7.243602 6.562391 10.531969 7.378783 28 C 6.126999 8.530917 7.911048 11.867730 8.756124 29 C 6.576007 8.989271 8.554289 12.911495 9.549888 30 C 5.870042 8.218757 7.962998 12.723881 9.093442 31 C 4.531299 6.861282 6.611914 11.480061 7.764794 32 H 6.783682 7.981202 7.079263 8.876187 7.159713 33 H 5.740071 7.647951 7.230397 11.273074 8.084901 34 H 2.442189 4.191641 3.177042 7.095485 3.782117 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742078 2.723901 4.581660 2.158266 38 H 6.858926 5.066282 4.644224 2.672822 3.401478 39 H 6.184365 5.870687 4.631903 2.673273 3.401474 40 H 3.784258 4.022104 2.686750 4.590302 2.148011 41 H 4.899968 7.146119 6.291424 9.776882 6.921493 42 H 7.639190 10.054555 9.629838 13.929527 10.619716 43 H 6.510719 8.774865 8.659407 13.612244 9.864808 44 H 3.388148 5.161112 5.010935 9.859681 6.123447 45 H 2.569074 3.955570 3.546954 8.106612 4.479222 46 H 2.769364 4.791855 4.198414 8.597305 5.102277 47 H 2.685192 4.464863 4.392065 9.447366 5.587820 48 H 3.436920 5.698828 5.407263 10.257761 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071562 9.026780 7.926130 6.719322 27 C 8.703318 9.610427 9.367394 8.153336 7.070788 28 C 10.083425 10.991879 10.726398 9.491417 8.431887 29 C 10.839671 11.847080 11.707865 10.528285 9.388233 30 C 10.316892 11.423177 11.445988 10.361343 9.133648 31 C 8.963295 10.092324 10.174554 9.141125 7.882816 32 H 7.927619 8.365992 8.089248 7.331432 6.835827 33 H 9.088171 10.046029 10.105967 9.215044 8.166675 34 H 5.106405 5.996903 5.840257 4.727606 3.540173 35 H 6.797107 8.065536 8.393977 7.543050 6.170795 36 H 2.929198 4.246259 5.260319 5.271183 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264946 9.057811 8.683164 7.416204 6.434552 42 H 11.916407 12.913088 12.745511 11.545515 10.426900 43 H 11.040929 12.199298 12.305706 11.267760 10.007581 44 H 7.077500 8.229757 8.540689 7.772449 6.543856 45 H 5.410119 6.503496 6.798500 6.086590 4.905032 46 H 6.455401 7.444997 7.325263 6.172138 4.940551 47 H 6.782293 7.941021 8.096709 7.135047 5.821103 48 H 7.837361 8.942385 8.944917 7.837930 6.554815 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628213 5.615861 6.433802 7.194056 7.204658 33 H 3.163540 3.684420 4.089068 4.080256 3.605650 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037160 4.988915 5.045923 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331954 9.143311 10.509149 11.151453 10.504527 38 H 10.046883 10.631482 12.014672 12.839831 12.369448 39 H 8.150200 8.193489 9.479096 10.608564 10.582980 40 H 5.905618 6.140470 7.479548 8.485612 8.323471 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739238 3.987083 4.919326 4.974343 4.039217 45 H 3.460954 4.488629 5.708053 6.128960 5.423099 46 H 3.319660 3.649158 4.728186 5.434031 5.217852 47 H 4.008034 4.724401 5.634194 5.957531 5.405629 48 H 2.672063 3.194735 3.927611 4.237058 3.851075 31 32 33 34 35 31 C 0.000000 32 H 6.469375 0.000000 33 H 3.109168 4.161250 0.000000 34 H 4.434734 5.019554 4.977550 0.000000 35 H 2.827616 7.126666 4.781738 3.484904 0.000000 36 H 7.860472 8.791765 8.575384 5.232223 5.211303 37 H 9.129066 8.388728 9.262183 5.634231 6.806497 38 H 11.023190 9.118605 10.880941 7.019126 8.931713 39 H 9.438518 7.378128 9.491130 5.013380 8.081849 40 H 7.131166 6.475484 7.588348 2.757656 5.632773 41 H 3.363394 5.280743 4.246595 3.182433 4.521076 42 H 3.383813 7.972799 4.844617 6.933305 6.052138 43 H 2.132467 7.990616 4.104384 6.554245 4.562396 44 H 2.799275 5.158582 2.679497 3.644379 2.562182 45 H 4.098628 4.601342 3.784801 2.558906 3.028499 46 H 4.242485 7.413626 6.256952 2.654887 3.060090 47 H 4.429263 8.595237 6.840400 3.883502 2.514430 48 H 3.070038 7.888284 5.749622 3.755757 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316943 0.000000 38 H 4.708639 2.456096 0.000000 39 H 6.282625 4.951592 4.297981 0.000000 40 H 4.744288 4.292190 4.950895 2.470333 0.000000 41 H 8.222068 8.816218 10.101222 7.353718 5.458271 42 H 11.090893 12.233716 13.911022 11.584809 9.504036 43 H 9.722472 11.144725 13.113684 11.542253 9.239811 44 H 6.056779 7.088058 9.033721 8.287245 6.107871 45 H 4.864044 5.513201 7.319425 6.656486 4.598543 46 H 5.799451 6.885689 8.469031 6.399349 4.061699 47 H 5.351866 6.962877 8.869226 7.554693 5.163819 48 H 6.692004 8.110931 9.929667 8.105583 5.719767 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477809 5.973421 4.512972 0.000000 45 H 4.571472 7.186706 6.069026 1.770219 0.000000 46 H 3.490840 6.387828 6.051268 4.763359 4.411024 47 H 4.893579 6.870730 5.983912 4.909994 4.828803 48 H 3.557770 5.132192 4.545772 4.418215 4.744736 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299618 0.0724508 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4601738275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-43334.chk" B after Tr= -0.000002 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000003 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2983 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000000529 0.000000177 2 9 0.000000342 0.000001078 0.000000649 3 9 -0.000000337 0.000000445 -0.000000021 4 8 -0.000000171 -0.000000090 -0.000000084 5 7 0.000000678 -0.000000157 0.000000167 6 7 0.000000961 -0.000000868 0.000000192 7 7 0.000000667 -0.000000480 0.000000569 8 7 -0.000000117 0.000000098 -0.000000240 9 7 -0.000000583 -0.000001965 -0.000001161 10 6 0.000000907 -0.000000698 0.000000226 11 6 0.000000873 0.000000349 0.000000661 12 6 0.000000345 0.000000128 0.000000386 13 6 0.000000086 0.000000225 0.000000195 14 6 -0.000000148 0.000000642 0.000000129 15 6 -0.000000576 0.000000772 -0.000000082 16 6 -0.000000306 0.000000456 -0.000000051 17 6 -0.000000076 0.000000293 0.000000028 18 6 -0.000000252 -0.000000203 0.000000065 19 6 -0.000000125 -0.000001890 -0.000000635 20 6 -0.000000196 -0.000000504 -0.000000371 21 6 -0.000000154 -0.000000780 -0.000000381 22 6 -0.000000364 -0.000001019 -0.000000485 23 6 -0.000000441 -0.000001246 -0.000000832 24 6 -0.000000441 -0.000001092 -0.000000866 25 6 -0.000000448 -0.000000596 -0.000000518 26 6 0.000000072 0.000000574 0.000000253 27 6 -0.000000134 0.000000385 0.000000057 28 6 -0.000000101 0.000000582 0.000000066 29 6 -0.000000007 0.000000947 0.000000379 30 6 0.000000167 0.000001106 0.000000527 31 6 0.000000170 0.000000900 0.000000419 32 1 0.000000921 -0.000001099 0.000000224 33 1 0.000000874 0.000000198 0.000000789 34 1 -0.000000115 -0.000000078 -0.000000149 35 1 0.000000028 0.000000921 0.000000333 36 1 -0.000000058 0.000000191 0.000000012 37 1 0.000000026 -0.000000569 -0.000000181 38 1 -0.000000086 -0.000001263 -0.000000494 39 1 -0.000000580 -0.000001269 -0.000000874 40 1 -0.000000487 -0.000000578 -0.000000566 41 1 -0.000000244 0.000000106 -0.000000116 42 1 -0.000000003 0.000001100 0.000000396 43 1 0.000000301 0.000001391 0.000000710 44 1 0.000000602 0.000000407 0.000000516 45 1 0.000000459 0.000000101 0.000000394 46 1 -0.000000708 0.000000545 -0.000000292 47 1 -0.000000696 0.000000991 -0.000000096 48 1 -0.000000578 0.000000986 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000111 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -7.50D-11 DEPred=-1.83D-11 R= 4.10D+00 Trust test= 4.10D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.60285322D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21578 0.78422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 -0.00000 -0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R21 2.95410 0.00000 -0.00000 0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 -0.00000 0.00000 -0.00000 2.78467 R32 2.70989 0.00000 -0.00000 0.00000 -0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 0.00000 2.64225 R38 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 0.00000 -0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63152 0.00000 -0.00000 0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61189 0.00000 -0.00000 0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 -0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 -0.00000 1.79144 A7 1.78795 0.00000 -0.00000 0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 -0.00000 0.00000 2.00647 A10 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 -0.00000 0.00000 2.15209 A12 1.92918 -0.00000 -0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 -0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96768 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 -0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A22 1.92453 0.00000 -0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 -0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 -0.00000 0.00000 -0.00000 1.91194 A25 1.91400 0.00000 -0.00000 0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 -0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90811 0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 -0.00000 0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 -0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 0.00000 1.88813 A39 1.98328 -0.00000 -0.00000 0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 -0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 -0.00000 0.00000 2.24527 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 -0.00000 0.00000 2.09401 A50 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08952 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.143139D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926428 6.673212 2 9 0 -1.990505 10.818685 2.821762 3 9 0 2.366493 9.377841 -0.055838 4 8 0 1.084619 8.418784 4.468691 5 7 0 1.126022 11.196772 5.089682 6 7 0 2.141856 10.917912 5.937918 7 7 0 2.704275 12.620393 4.567917 8 7 0 -0.492100 7.381577 6.489921 9 7 0 3.768871 4.254770 11.990748 10 6 0 3.060110 11.794851 5.586290 11 6 0 1.482612 12.211062 4.283783 12 6 0 -0.101948 10.427919 5.115418 13 6 0 -0.055167 9.191389 4.179112 14 6 0 -1.350968 8.338841 4.373506 15 6 0 -1.368162 7.117337 3.443821 16 6 0 -1.477976 7.879388 5.803049 17 6 0 -2.193715 7.228979 8.033985 18 6 0 -0.874371 7.013041 7.765467 19 6 0 2.985226 4.722736 11.279112 20 6 0 0.121155 6.430269 8.682392 21 6 0 -0.114478 6.371682 10.060249 22 6 0 0.818119 5.810348 10.914305 23 6 0 2.013883 5.302233 10.397595 24 6 0 2.264549 5.362488 9.024184 25 6 0 1.322725 5.922996 8.178265 26 6 0 0.069154 9.649633 2.729422 27 6 0 1.178333 9.295791 1.965427 28 6 0 1.282409 9.735489 0.657634 29 6 0 0.319158 10.525749 0.057532 30 6 0 -0.792650 10.886031 0.808269 31 6 0 -0.894023 10.445756 2.114496 32 1 0 4.017911 11.846057 6.084936 33 1 0 0.829191 12.615834 3.524564 34 1 0 0.914571 7.975118 5.322578 35 1 0 -2.207734 8.974002 4.140208 36 1 0 -2.743968 7.003266 8.934613 37 1 0 -1.027632 6.782444 10.475259 38 1 0 0.628729 5.771015 11.980545 39 1 0 3.191961 4.968454 8.625195 40 1 0 1.511656 5.964420 7.112856 41 1 0 1.953734 8.678751 2.398039 42 1 0 0.439324 10.848509 -0.969360 43 1 0 -1.581458 11.502774 0.394738 44 1 0 -0.929547 11.081278 4.840449 45 1 0 -0.240726 10.104599 6.146319 46 1 0 -0.485607 6.499240 3.616778 47 1 0 -2.258764 6.512950 3.627397 48 1 0 -1.376614 7.427128 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648257 4.234180 4.799412 0.000000 5 N 5.481313 3.872873 5.596754 2.846851 0.000000 6 N 5.975066 5.176550 6.192528 3.085777 1.352474 7 N 7.665022 5.323173 5.657504 4.504071 2.188566 8 N 2.551392 5.245409 7.416441 2.765359 4.374322 9 N 9.342164 12.661977 13.165590 9.006972 10.139070 10 C 7.252828 5.839881 6.177107 4.068098 2.084469 11 C 6.630499 4.017307 5.257443 3.817586 1.343656 12 C 4.117671 2.996699 5.825613 2.421327 1.449036 13 C 4.045116 2.869847 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849176 15 C 3.697947 3.804503 5.595100 2.959773 5.056837 16 C 1.734686 4.217845 7.166021 2.939106 4.277234 17 C 1.718449 6.332026 9.531964 4.987427 5.952558 18 C 2.540095 6.337893 8.790239 4.084420 5.353970 19 C 8.187594 11.551850 12.269227 7.978403 9.147613 20 C 3.984893 7.619992 9.491385 4.757912 6.052840 21 C 4.699827 8.700057 10.841007 6.074041 7.037533 22 C 6.072424 9.922754 11.639094 6.958512 7.939433 23 C 6.758344 10.191153 11.225381 6.762272 7.981718 24 C 6.291583 9.292233 9.928759 5.611212 7.128493 25 C 4.977369 7.977304 8.990320 4.477342 6.114797 26 C 5.273270 2.370106 3.620679 2.360342 3.013542 27 C 6.427485 3.618570 2.346055 2.654101 3.657517 28 C 7.590126 4.070470 1.346178 4.036953 4.669352 29 C 7.835445 3.614045 2.349921 4.948086 5.140411 30 C 6.923299 2.343832 3.605760 4.796888 4.701952 31 C 5.609938 1.357046 4.059773 3.683188 3.673736 32 H 8.040571 6.914106 6.821172 4.791937 3.126520 33 H 6.811635 3.416776 5.066279 4.309507 2.133410 34 H 4.120416 4.772779 5.744830 0.977179 3.236975 35 H 2.847219 2.277794 6.220406 3.354960 4.117783 36 H 2.453749 7.245142 10.610544 6.050308 6.880829 37 H 4.423547 8.705997 11.364866 6.574045 7.288962 38 H 6.769142 10.780661 12.684776 7.977873 8.784653 39 H 7.115258 9.734628 9.771613 5.798465 7.453851 40 H 4.919225 7.364951 7.985761 3.632888 5.623118 41 H 6.569931 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991024 6.107767 43 H 7.359313 2.554553 4.506071 5.763337 5.428312 44 H 4.184232 2.295579 6.143225 3.359158 2.073842 45 H 3.537527 3.824176 6.767018 2.722673 2.043851 46 H 4.194058 4.642669 5.468906 2.622215 5.180116 47 H 3.433955 4.388664 6.570147 3.939313 5.960977 48 H 4.592917 3.472679 4.882123 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443883 6.430871 0.000000 9 N 9.147753 11.234564 7.628361 0.000000 10 C 1.317518 1.358390 5.736874 9.918277 0.000000 11 C 2.200682 1.319373 5.664843 11.310475 2.087643 12 C 2.439519 3.602997 3.364770 10.018042 3.476899 13 C 3.301696 4.418570 2.967519 10.000756 4.296873 14 C 4.615063 5.900380 2.476534 10.045633 5.733450 15 C 5.743267 6.937721 3.180571 10.374649 6.788144 16 C 4.728001 6.441576 1.300600 8.885655 5.997670 17 C 6.066209 8.066677 2.302805 7.749472 7.378419 18 C 5.261708 7.380612 1.381654 6.857168 6.564651 19 C 8.223128 10.367838 6.488265 1.157375 9.079021 20 C 5.635096 7.868866 2.467387 5.383664 6.855803 21 C 6.538567 8.783933 3.729575 4.825820 7.713953 22 C 7.252855 9.497944 4.874485 3.505066 8.320368 23 C 7.172234 9.381751 5.086604 2.591389 8.148455 24 C 6.356322 8.528122 4.254212 3.505784 7.336710 25 C 5.535279 7.732944 2.876031 4.827176 6.649475 26 C 4.024807 4.375997 4.427238 11.338633 4.659342 27 C 4.397765 4.489369 5.188989 11.516502 4.785084 28 C 5.478884 5.063071 6.534933 12.832000 5.629639 29 C 6.168870 5.515423 7.205524 13.915003 6.300047 30 C 5.909792 5.419544 6.682267 13.777841 6.204772 31 C 4.904901 4.867861 5.356779 12.554332 5.432180 32 H 2.098250 2.150949 6.358915 9.621241 1.081043 33 H 3.229598 2.145821 6.159269 12.256646 3.146701 34 H 3.247292 5.034991 1.921901 8.151840 4.388990 35 H 5.092100 6.132450 3.316680 10.937181 6.148050 36 H 6.940887 8.961223 3.345228 7.701380 8.237589 37 H 6.909067 9.105245 4.065548 5.629589 8.107766 38 H 8.080435 10.303830 5.830705 3.487061 9.115081 39 H 6.612128 8.674763 4.894371 3.488426 7.473421 40 H 5.129788 7.225029 2.532078 5.640190 6.222704 41 H 4.192848 4.561603 4.940472 10.718507 4.593374 42 H 7.114346 6.239472 8.278166 14.917361 7.123245 43 H 6.703131 6.085392 7.437890 14.684243 6.970055 44 H 3.265676 3.955732 4.074298 10.945461 4.121023 45 H 2.526184 4.182536 2.756102 9.189924 3.750480 46 H 5.640560 6.967678 3.005580 9.657204 6.670425 47 H 6.641360 7.925731 3.474142 10.553549 7.747655 48 H 6.090944 6.952285 4.187142 11.338863 6.994980 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390302 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897329 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976793 2.526440 1.506924 2.481680 17 C 7.238821 4.809027 4.825400 3.916774 4.665148 18 C 6.685574 4.390989 4.275306 3.672913 4.351015 19 C 10.357002 8.948233 8.923164 8.919988 9.277817 20 C 7.390459 5.362302 5.285301 4.937236 5.489331 21 C 8.367593 6.395668 6.522426 6.143099 6.775311 22 C 9.239832 7.469643 7.586626 7.340317 7.892792 23 C 9.240825 7.658380 7.620763 7.538757 7.942783 24 C 8.365751 6.821829 6.596688 6.599958 6.885967 25 C 7.398129 5.630724 5.345484 5.240337 5.575149 26 C 3.312827 2.515548 1.525465 2.537308 2.998127 27 C 3.737134 3.583752 2.536301 3.621044 3.662779 28 C 4.395168 4.718871 3.806042 4.763717 4.652213 29 C 4.696286 5.076329 4.348339 5.118546 5.092276 30 C 4.360244 4.386168 3.844252 4.417104 4.634695 31 C 3.670219 3.103746 2.557295 3.122662 3.615286 32 H 3.131313 4.463667 5.222011 6.637351 7.638460 33 H 1.080377 2.860911 3.596853 4.875086 5.921854 34 H 4.398293 2.663168 1.930602 2.483083 3.078375 35 H 4.910990 2.738475 2.163866 1.091745 2.153379 36 H 8.161822 5.770162 5.884924 4.952566 5.661683 37 H 8.608460 6.547845 6.811034 6.305419 7.047641 38 H 10.071914 8.327701 8.545702 8.269218 8.869939 39 H 8.615399 7.278333 6.938637 7.076339 7.229043 40 H 6.857480 5.149399 4.634126 4.619148 4.804622 41 H 4.031774 3.830087 2.733258 3.865108 3.816630 42 H 5.526347 6.123267 5.431144 6.168451 6.055148 43 H 5.001486 5.062517 4.689728 5.088633 5.345508 44 H 2.721176 1.089682 2.184855 2.813644 4.225610 45 H 3.297896 1.089290 2.176762 2.737408 4.183102 46 H 6.078132 4.222279 2.783732 2.169244 1.091266 47 H 6.848155 4.710950 3.512017 2.171325 1.091859 48 H 5.883806 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762257 10.289557 6.767929 27 C 4.877449 7.243604 6.562393 10.531970 7.378784 28 C 6.127000 8.530919 7.911050 11.867732 8.756125 29 C 6.576007 8.989272 8.554290 12.911496 9.549888 30 C 5.870042 8.218758 7.962997 12.723879 9.093441 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783708 7.981260 7.079312 8.876238 7.159766 33 H 5.740072 7.647944 7.230399 11.273087 8.084907 34 H 2.442191 4.191645 3.177045 7.095484 3.782118 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899969 7.146121 6.291427 9.776885 6.921496 42 H 7.639190 10.054556 9.629839 13.929528 10.619717 43 H 6.510718 8.774866 8.659406 13.612241 9.864806 44 H 3.388136 5.161104 5.010920 9.859659 6.123429 45 H 2.569082 3.955583 3.546952 8.106588 4.479210 46 H 2.769365 4.791854 4.198422 8.597325 5.102290 47 H 2.685190 4.464857 4.392068 9.447382 5.587829 48 H 3.436919 5.698825 5.407267 10.257777 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026778 7.926121 6.719311 27 C 8.703327 9.610435 9.367395 8.153329 7.070781 28 C 10.083435 10.991887 10.726400 9.491412 8.431881 29 C 10.839679 11.847087 11.707865 10.528279 9.388225 30 C 10.316898 11.423182 11.445986 10.361334 9.133639 31 C 8.963301 10.092328 10.174551 9.141115 7.882806 32 H 7.927707 8.366078 8.089301 7.331448 6.835840 33 H 9.088186 10.046045 10.105979 9.215048 8.166675 34 H 5.106415 5.996910 5.840256 4.727595 3.540161 35 H 6.797108 8.065536 8.393976 7.543048 6.170793 36 H 2.929193 4.246257 5.260321 5.271188 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264958 9.057822 8.683167 7.416199 6.434545 42 H 11.916415 12.913095 12.745512 11.545509 10.426894 43 H 11.040934 12.199301 12.305703 11.267751 10.007571 44 H 7.077495 8.229748 8.540668 7.772416 6.543823 45 H 5.410125 6.503493 6.798479 6.086553 4.904996 46 H 6.455410 7.445010 7.325282 6.172163 4.940575 47 H 6.782293 7.941025 8.096723 7.135071 5.821126 48 H 7.837366 8.942393 8.944931 7.837948 6.554831 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628183 5.615818 6.433745 7.193997 7.204607 33 H 3.163583 3.684494 4.089142 4.080306 3.605669 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308988 8.319235 9.601309 10.029616 9.215258 37 H 8.331969 9.143327 10.509164 11.151467 10.504539 38 H 10.046893 10.631495 12.014685 12.839842 12.369456 39 H 8.150184 8.193476 9.479084 10.608551 10.582966 40 H 5.905599 6.140453 7.479533 8.485598 8.323455 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987089 4.919333 4.974351 4.039225 45 H 3.460954 4.488625 5.708051 6.128961 5.423102 46 H 3.319659 3.649158 4.728184 5.434027 5.217847 47 H 4.008035 4.724403 5.634196 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469338 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019570 4.977589 0.000000 35 H 2.827616 7.126664 4.781723 3.484905 0.000000 36 H 7.860473 8.791832 8.575373 5.232228 5.211302 37 H 9.129079 8.388839 9.262203 5.634248 6.806500 38 H 11.023198 9.118711 10.880962 7.019138 8.931715 39 H 9.438502 7.378112 9.491130 5.013363 8.081846 40 H 7.131149 6.475461 7.588341 2.757628 5.632769 41 H 3.363394 5.280707 4.246678 3.182434 4.521078 42 H 3.383813 7.972733 4.844666 6.933305 6.052138 43 H 2.132467 7.990565 4.104380 6.554245 4.562396 44 H 2.799281 5.158583 2.679473 3.644373 2.562169 45 H 4.098632 4.601352 3.784789 2.558897 3.028506 46 H 4.242481 7.413632 6.256990 2.654895 3.060090 47 H 4.429262 8.595243 6.840413 3.883508 2.514430 48 H 3.070035 7.888273 5.749650 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816235 10.101236 7.353705 5.458254 42 H 11.090894 12.233730 13.911033 11.584798 9.504022 43 H 9.722472 11.144736 13.113691 11.542239 9.239796 44 H 6.056772 7.088066 9.033719 8.287204 6.107827 45 H 4.864059 5.513226 7.319432 6.656437 4.598491 46 H 5.799449 6.885692 8.469041 6.399379 4.061731 47 H 5.351857 6.962868 8.869226 7.554724 5.163853 48 H 6.692000 8.110932 9.929673 8.105606 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973430 4.512980 0.000000 45 H 4.571466 7.186707 6.069031 1.770218 0.000000 46 H 3.490842 6.387824 6.051263 4.763352 4.411027 47 H 4.893583 6.870730 5.983910 4.909984 4.828808 48 H 3.557777 5.132191 4.545767 4.418208 4.744740 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4596393290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000002 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1619 1401. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000025 0.000000649 0.000000177 2 9 0.000000336 0.000001048 0.000000615 3 9 -0.000000312 0.000000449 -0.000000045 4 8 -0.000000131 -0.000000014 -0.000000049 5 7 0.000000589 -0.000000188 0.000000621 6 7 0.000000526 -0.000000446 0.000000061 7 7 0.000001165 -0.000000368 0.000000597 8 7 -0.000000209 -0.000000017 -0.000000075 9 7 -0.000000537 -0.000002000 -0.000001123 10 6 0.000000834 -0.000000730 0.000000337 11 6 0.000000845 -0.000000352 0.000000455 12 6 0.000000532 0.000000206 0.000000395 13 6 0.000000068 0.000000442 0.000000129 14 6 -0.000000160 0.000000566 0.000000138 15 6 -0.000000536 0.000000812 -0.000000086 16 6 -0.000000164 0.000000455 0.000000099 17 6 -0.000000110 0.000000189 0.000000057 18 6 -0.000000109 -0.000000043 -0.000000286 19 6 -0.000000285 -0.000001784 -0.000000792 20 6 -0.000000241 -0.000000522 -0.000000303 21 6 -0.000000116 -0.000000646 -0.000000355 22 6 -0.000000214 -0.000001061 -0.000000505 23 6 -0.000000425 -0.000001267 -0.000000753 24 6 -0.000000485 -0.000001113 -0.000000819 25 6 -0.000000430 -0.000000769 -0.000000559 26 6 0.000000034 0.000000511 0.000000202 27 6 -0.000000173 0.000000401 0.000000078 28 6 -0.000000118 0.000000573 0.000000145 29 6 0.000000006 0.000000955 0.000000329 30 6 0.000000152 0.000001106 0.000000526 31 6 0.000000216 0.000000883 0.000000504 32 1 0.000000917 -0.000001041 0.000000227 33 1 0.000000837 0.000000253 0.000000582 34 1 -0.000000156 -0.000000118 -0.000000149 35 1 -0.000000022 0.000000886 0.000000309 36 1 -0.000000057 0.000000172 0.000000034 37 1 0.000000024 -0.000000513 -0.000000176 38 1 -0.000000083 -0.000001215 -0.000000494 39 1 -0.000000609 -0.000001307 -0.000000887 40 1 -0.000000510 -0.000000591 -0.000000557 41 1 -0.000000255 0.000000130 -0.000000132 42 1 -0.000000011 0.000001100 0.000000391 43 1 0.000000282 0.000001384 0.000000694 44 1 0.000000600 0.000000436 0.000000571 45 1 0.000000497 0.000000008 0.000000288 46 1 -0.000000708 0.000000535 -0.000000281 47 1 -0.000000697 0.000000985 -0.000000105 48 1 -0.000000570 0.000000971 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000042 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= 6.82D-12 DEPred=-1.14D-10 R=-5.97D-02 Trust test=-5.97D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.29657446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79277 0.20723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 -0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 -0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 0.00000 2.04288 R17 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 -0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 -0.00000 0.00000 2.05920 R20 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 -0.00000 0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 -0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 -0.00000 0.00000 0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -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 0.000006 0.000004 NO Predicted change in Energy=-7.114539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977889 7.926430 6.673212 2 9 0 -1.990508 10.818683 2.821760 3 9 0 2.366494 9.377842 -0.055838 4 8 0 1.084618 8.418788 4.468692 5 7 0 1.126020 11.196772 5.089685 6 7 0 2.141846 10.917914 5.937931 7 7 0 2.704281 12.620386 4.567925 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768874 4.254770 11.990744 10 6 0 3.060105 11.794848 5.586305 11 6 0 1.482619 12.211055 4.283783 12 6 0 -0.101952 10.427922 5.115417 13 6 0 -0.055169 9.191391 4.179111 14 6 0 -1.350968 8.338841 4.373505 15 6 0 -1.368160 7.117336 3.443821 16 6 0 -1.477976 7.879389 5.803048 17 6 0 -2.193714 7.228980 8.033985 18 6 0 -0.874371 7.013043 7.765466 19 6 0 2.985228 4.722736 11.279108 20 6 0 0.121156 6.430270 8.682391 21 6 0 -0.114474 6.371688 10.060248 22 6 0 0.818124 5.810355 10.914303 23 6 0 2.013884 5.302234 10.397592 24 6 0 2.264547 5.362483 9.024180 25 6 0 1.322723 5.922992 8.178262 26 6 0 0.069152 9.649633 2.729421 27 6 0 1.178333 9.295792 1.965427 28 6 0 1.282408 9.735490 0.657634 29 6 0 0.319157 10.525747 0.057531 30 6 0 -0.792652 10.886029 0.808267 31 6 0 -0.894025 10.445755 2.114494 32 1 0 4.017903 11.846055 6.084959 33 1 0 0.829206 12.615825 3.524555 34 1 0 0.914570 7.975122 5.322579 35 1 0 -2.207736 8.974001 4.140206 36 1 0 -2.743967 7.003267 8.934614 37 1 0 -1.027625 6.782455 10.475260 38 1 0 0.628736 5.771026 11.980544 39 1 0 3.191957 4.968444 8.625190 40 1 0 1.511651 5.964411 7.112853 41 1 0 1.953734 8.678754 2.398040 42 1 0 0.439323 10.848507 -0.969361 43 1 0 -1.581460 11.502771 0.394735 44 1 0 -0.929549 11.081282 4.840444 45 1 0 -0.240735 10.104602 6.146317 46 1 0 -0.485605 6.499241 3.616779 47 1 0 -2.258762 6.512948 3.627397 48 1 0 -1.376612 7.427127 2.397523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648256 4.234180 4.799413 0.000000 5 N 5.481310 3.872877 5.596756 2.846847 0.000000 6 N 5.975056 5.176554 6.192540 3.085778 1.352474 7 N 7.665019 5.323182 5.657506 4.504063 2.188566 8 N 2.551392 5.245409 7.416439 2.765358 4.374320 9 N 9.342164 12.661978 13.165586 9.006971 10.139067 10 C 7.252820 5.839889 6.177119 4.068094 2.084470 11 C 6.630499 4.017316 5.257436 3.817576 1.343656 12 C 4.117669 2.996698 5.825613 2.421326 1.449036 13 C 4.045115 2.869846 4.882008 1.407084 2.499181 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697948 3.804503 5.595099 2.959773 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277231 17 C 1.718449 6.332026 9.531964 4.987425 5.952554 18 C 2.540095 6.337893 8.790237 4.084418 5.353966 19 C 8.187594 11.551851 12.269224 7.978401 9.147609 20 C 3.984893 7.619993 9.491384 4.757911 6.052836 21 C 4.699827 8.700056 10.841003 6.074038 7.037524 22 C 6.072425 9.922753 11.639090 6.958509 7.939425 23 C 6.758344 10.191153 11.225378 6.762270 7.981714 24 C 6.291582 9.292235 9.928758 5.611212 7.128494 25 C 4.977368 7.977306 8.990320 4.477343 6.114798 26 C 5.273270 2.370106 3.620679 2.360342 3.013544 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140416 30 C 6.923299 2.343832 3.605760 4.796888 4.701957 31 C 5.609938 1.357046 4.059773 3.683188 3.673741 32 H 8.040560 6.914113 6.821189 4.791935 3.126520 33 H 6.811640 3.416786 5.066261 4.309495 2.133411 34 H 4.120415 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277793 6.220406 3.354960 4.117784 36 H 2.453749 7.245142 10.610543 6.050307 6.880825 37 H 4.423548 8.705995 11.364862 6.574040 7.288950 38 H 6.769142 10.780659 12.684771 7.977869 8.784643 39 H 7.115257 9.734630 9.771613 5.798467 7.453855 40 H 4.919224 7.364954 7.985762 3.632892 5.623123 41 H 6.569930 4.507313 2.584688 2.260651 3.777628 42 H 8.867062 4.503062 2.590631 5.991024 6.107772 43 H 7.359313 2.554553 4.506071 5.763337 5.428318 44 H 4.184235 2.295578 6.143222 3.359158 2.073843 45 H 3.537522 3.824173 6.767019 2.722674 2.043850 46 H 4.194059 4.642668 5.468905 2.622216 5.180114 47 H 3.433958 4.388663 6.570146 3.939314 5.960976 48 H 4.592919 3.472678 4.882122 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443876 6.430865 0.000000 9 N 9.147745 11.234550 7.628361 0.000000 10 C 1.317518 1.358390 5.736866 9.918264 0.000000 11 C 2.200681 1.319373 5.664840 11.310467 2.087643 12 C 2.439519 3.602997 3.364772 10.018045 3.476899 13 C 3.301697 4.418569 2.967519 10.000756 4.296873 14 C 4.615062 5.900379 2.476534 10.045633 5.733449 15 C 5.743267 6.937719 3.180570 10.374647 6.788143 16 C 4.727995 6.441572 1.300600 8.885655 5.997664 17 C 6.066198 8.066671 2.302805 7.749472 7.378407 18 C 5.261698 7.380604 1.381654 6.857168 6.564640 19 C 8.223120 10.367825 6.488265 1.157375 9.079008 20 C 5.635086 7.868856 2.467387 5.383664 6.855791 21 C 6.538551 8.783918 3.729574 4.825820 7.713934 22 C 7.252840 9.497928 4.874485 3.505066 8.320349 23 C 7.172226 9.381739 5.086604 2.591389 8.148442 24 C 6.356320 8.528114 4.254213 3.505784 7.336703 25 C 5.535277 7.732938 2.876031 4.827177 6.649469 26 C 4.024814 4.375999 4.427237 11.338632 4.659349 27 C 4.397774 4.489369 5.188988 11.516500 4.785092 28 C 5.478896 5.063075 6.534932 12.831998 5.629651 29 C 6.168881 5.515431 7.205523 13.915001 6.300061 30 C 5.909801 5.419554 6.682267 13.777841 6.204784 31 C 4.904908 4.867869 5.356779 12.554331 5.432189 32 H 2.098250 2.150949 6.358906 9.621222 1.081043 33 H 3.229598 2.145821 6.159268 12.256640 3.146701 34 H 3.247290 5.034983 1.921900 8.151839 4.388984 35 H 5.092099 6.132453 3.316680 10.937181 6.148051 36 H 6.940874 8.961217 3.345228 7.701380 8.237576 37 H 6.909046 9.105227 4.065546 5.629590 8.107743 38 H 8.080417 10.303812 5.830704 3.487061 9.115058 39 H 6.612132 8.674759 4.894371 3.488426 7.473419 40 H 5.129793 7.225028 2.532079 5.640190 6.222705 41 H 4.192857 4.561599 4.940470 10.718504 4.593380 42 H 7.114358 6.239481 8.278165 14.917359 7.123260 43 H 6.703140 6.085405 7.437890 14.684243 6.970067 44 H 3.265675 3.955734 4.074303 10.945466 4.121023 45 H 2.526181 4.182536 2.756104 9.189930 3.750478 46 H 5.640560 6.967673 3.005578 9.657200 6.670423 47 H 6.641358 7.925730 3.474140 10.553546 7.747654 48 H 6.090946 6.952285 4.187141 11.338860 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390298 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897326 3.918864 2.562479 1.535149 0.000000 16 C 5.462291 2.976793 2.526440 1.506924 2.481680 17 C 7.238820 4.809027 4.825400 3.916775 4.665148 18 C 6.685571 4.390990 4.275305 3.672913 4.351014 19 C 10.356994 8.948236 8.923164 8.919987 9.277814 20 C 7.390454 5.362304 5.285301 4.937235 5.489330 21 C 8.367584 6.395666 6.522424 6.143098 6.775310 22 C 9.239823 7.469642 7.586624 7.340317 7.892791 23 C 9.240818 7.658383 7.620763 7.538756 7.942781 24 C 8.365747 6.821834 6.596689 6.599957 6.885963 25 C 7.398127 5.630730 5.345486 5.240337 5.575145 26 C 3.312825 2.515548 1.525465 2.537308 2.998126 27 C 3.737128 3.583752 2.536301 3.621043 3.662778 28 C 4.395164 4.718871 3.806042 4.763717 4.652212 29 C 4.696287 5.076328 4.348339 5.118546 5.092275 30 C 4.360249 4.386168 3.844252 4.417104 4.634695 31 C 3.670223 3.103746 2.557294 3.122662 3.615285 32 H 3.131313 4.463667 5.222013 6.637349 7.638460 33 H 1.080377 2.860911 3.596847 4.875086 5.921850 34 H 4.398285 2.663168 1.930602 2.483083 3.078374 35 H 4.910994 2.738476 2.163866 1.091745 2.153379 36 H 8.161821 5.770162 5.884923 4.952566 5.661684 37 H 8.608450 6.547841 6.811030 6.305418 7.047641 38 H 10.071903 8.327699 8.545700 8.269217 8.869938 39 H 8.615397 7.278341 6.938640 7.076338 7.229038 40 H 6.857481 5.149407 4.634130 4.619148 4.804617 41 H 4.031764 3.830087 2.733258 3.865108 3.816630 42 H 5.526349 6.123267 5.431144 6.168451 6.055147 43 H 5.001494 5.062517 4.689727 5.088633 5.345508 44 H 2.721179 1.089682 2.184855 2.813647 4.225612 45 H 3.297898 1.089290 2.176761 2.737406 4.183101 46 H 6.078127 4.222279 2.783732 2.169244 1.091266 47 H 6.848153 4.710951 3.512017 2.171325 1.091859 48 H 5.883804 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933598 3.763179 2.452215 2.418908 25 C 4.160895 3.753898 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877449 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530918 7.911049 11.867730 8.756124 29 C 6.576007 8.989272 8.554289 12.911494 9.549887 30 C 5.870042 8.218758 7.962997 12.723878 9.093440 31 C 4.531299 6.861283 6.611913 11.480057 7.764792 32 H 6.783701 7.981245 7.079298 8.876220 7.159750 33 H 5.740073 7.647947 7.230399 11.273082 8.084905 34 H 2.442190 4.191644 3.177043 7.095483 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597057 2.932724 37 H 4.820336 2.742074 2.723901 4.581660 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673274 3.401474 40 H 3.784257 4.022107 2.686751 4.590302 2.148011 41 H 4.899969 7.146120 6.291425 9.776882 6.921494 42 H 7.639190 10.054556 9.629838 13.929527 10.619716 43 H 6.510718 8.774866 8.659406 13.612240 9.864806 44 H 3.388140 5.161109 5.010925 9.859665 6.123435 45 H 2.569080 3.955581 3.546953 8.106594 4.479213 46 H 2.769365 4.791854 4.198421 8.597322 5.102287 47 H 2.685191 4.464858 4.392067 9.447380 5.587827 48 H 3.436919 5.698826 5.407266 10.257774 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032413 9.071566 9.026777 7.926122 6.719312 27 C 8.703324 9.610432 9.367393 8.153329 7.070781 28 C 10.083432 10.991884 10.726398 9.491411 8.431881 29 C 10.839677 11.847084 11.707863 10.528278 9.388225 30 C 10.316896 11.423180 11.445985 10.361335 9.133640 31 C 8.963299 10.092326 10.174550 9.141116 7.882807 32 H 7.927683 8.366053 8.089283 7.331438 6.835832 33 H 9.088182 10.046040 10.105974 9.215044 8.166674 34 H 5.106411 5.996907 5.840255 4.727596 3.540162 35 H 6.797107 8.065536 8.393976 7.543048 6.170793 36 H 2.929194 4.246257 5.260320 5.271187 4.275164 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264954 9.057818 8.683164 7.416198 6.434545 42 H 11.916412 12.913093 12.745510 11.545509 10.426893 43 H 11.040933 12.199300 12.305702 11.267752 10.007572 44 H 7.077498 8.229751 8.540673 7.772423 6.543830 45 H 5.410124 6.503494 6.798484 6.086561 4.905004 46 H 6.455409 7.445007 7.325278 6.172158 4.940570 47 H 6.782293 7.941025 8.096721 7.135066 5.821121 48 H 7.837365 8.942391 8.944928 7.837945 6.554828 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628191 5.615830 6.433761 7.194013 7.204622 33 H 3.163576 3.684479 4.089127 4.080298 3.605668 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037162 4.988916 5.045923 4.093914 36 H 7.308988 8.319234 9.601309 10.029616 9.215258 37 H 8.331965 9.143323 10.509160 11.151463 10.504536 38 H 10.046890 10.631491 12.014681 12.839839 12.369454 39 H 8.150185 8.193476 9.479085 10.608552 10.582967 40 H 5.905602 6.140455 7.479534 8.485599 8.323457 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987087 4.919331 4.974348 4.039222 45 H 3.460954 4.488626 5.708052 6.128961 5.423101 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469349 0.000000 33 H 3.109180 4.161250 0.000000 34 H 4.434734 5.019564 4.977580 0.000000 35 H 2.827616 7.126664 4.781728 3.484905 0.000000 36 H 7.860474 8.791815 8.575378 5.232226 5.211302 37 H 9.129076 8.388810 9.262198 5.634243 6.806499 38 H 11.023196 9.118682 10.880956 7.019134 8.931714 39 H 9.438504 7.378109 9.491127 5.013365 8.081846 40 H 7.131151 6.475462 7.588340 2.757633 5.632769 41 H 3.363394 5.280716 4.246660 3.182434 4.521078 42 H 3.383813 7.972752 4.844658 6.933305 6.052138 43 H 2.132467 7.990579 4.104385 6.554245 4.562395 44 H 2.799279 5.158583 2.679479 3.644374 2.562172 45 H 4.098631 4.601350 3.784792 2.558899 3.028503 46 H 4.242481 7.413631 6.256983 2.654895 3.060090 47 H 4.429261 8.595241 6.840411 3.883508 2.514430 48 H 3.070035 7.888276 5.749645 3.755765 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316933 0.000000 38 H 4.708635 2.456095 0.000000 39 H 6.282630 4.951592 4.297981 0.000000 40 H 4.744293 4.292190 4.950894 2.470332 0.000000 41 H 8.222070 8.816231 10.101232 7.353706 5.458255 42 H 11.090894 12.233726 13.911030 11.584798 9.504023 43 H 9.722473 11.144733 13.113689 11.542240 9.239798 44 H 6.056776 7.088066 9.033721 8.287213 6.107836 45 H 4.864057 5.513221 7.319431 6.656448 4.598503 46 H 5.799449 6.885692 8.469039 6.399373 4.061724 47 H 5.351858 6.962870 8.869226 7.554718 5.163846 48 H 6.692000 8.110932 9.929672 8.105601 5.719784 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477811 5.973427 4.512977 0.000000 45 H 4.571467 7.186707 6.069029 1.770219 0.000000 46 H 3.490841 6.387824 6.051262 4.763354 4.411026 47 H 4.893583 6.870729 5.983909 4.909986 4.828807 48 H 3.557776 5.132190 4.545767 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598069271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3042 2478. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000636 0.000000205 2 9 0.000000337 0.000001071 0.000000606 3 9 -0.000000312 0.000000442 -0.000000042 4 8 -0.000000127 -0.000000031 -0.000000111 5 7 0.000000735 -0.000000115 0.000000302 6 7 0.000000699 -0.000000602 0.000000292 7 7 0.000000917 -0.000000495 0.000000442 8 7 -0.000000172 0.000000054 -0.000000118 9 7 -0.000000433 -0.000002058 -0.000001022 10 6 0.000000825 -0.000000751 0.000000308 11 6 0.000000797 0.000000046 0.000000613 12 6 0.000000455 0.000000132 0.000000378 13 6 0.000000056 0.000000331 0.000000167 14 6 -0.000000149 0.000000609 0.000000146 15 6 -0.000000560 0.000000805 -0.000000076 16 6 -0.000000177 0.000000408 0.000000048 17 6 -0.000000127 0.000000213 0.000000015 18 6 -0.000000179 -0.000000105 -0.000000170 19 6 -0.000000617 -0.000001592 -0.000001095 20 6 -0.000000236 -0.000000506 -0.000000330 21 6 -0.000000116 -0.000000711 -0.000000297 22 6 -0.000000076 -0.000001144 -0.000000566 23 6 -0.000000318 -0.000001322 -0.000000677 24 6 -0.000000487 -0.000001114 -0.000000611 25 6 -0.000000354 -0.000000746 -0.000000547 26 6 0.000000046 0.000000537 0.000000231 27 6 -0.000000121 0.000000380 0.000000042 28 6 -0.000000138 0.000000590 0.000000124 29 6 0.000000004 0.000000957 0.000000351 30 6 0.000000175 0.000001109 0.000000519 31 6 0.000000159 0.000000916 0.000000445 32 1 0.000000925 -0.000001073 0.000000219 33 1 0.000000882 0.000000221 0.000000708 34 1 -0.000000162 -0.000000115 -0.000000159 35 1 -0.000000004 0.000000890 0.000000319 36 1 -0.000000057 0.000000183 0.000000029 37 1 0.000000007 -0.000000537 -0.000000179 38 1 -0.000000108 -0.000001229 -0.000000528 39 1 -0.000000626 -0.000001266 -0.000000894 40 1 -0.000000501 -0.000000573 -0.000000569 41 1 -0.000000252 0.000000113 -0.000000125 42 1 -0.000000009 0.000001098 0.000000402 43 1 0.000000292 0.000001385 0.000000706 44 1 0.000000609 0.000000434 0.000000570 45 1 0.000000476 0.000000032 0.000000348 46 1 -0.000000693 0.000000531 -0.000000277 47 1 -0.000000691 0.000000988 -0.000000107 48 1 -0.000000573 0.000000976 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000594 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 0.000000041 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= 2.73D-12 DEPred=-7.11D-12 R=-3.84D-01 Trust test=-3.84D-01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.78931632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 -0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 -0.00000 2.55580 R8 2.53914 -0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 -0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 -0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 -0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 -0.00000 0.00000 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0.01483 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.909023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977894 7.926411 6.673205 2 9 0 -1.990494 10.818696 2.821773 3 9 0 2.366484 9.377832 -0.055847 4 8 0 1.084618 8.418768 4.468683 5 7 0 1.126036 11.196763 5.089676 6 7 0 2.141889 10.917887 5.937883 7 7 0 2.704271 12.620404 4.567912 8 7 0 -0.492101 7.381580 6.489923 9 7 0 3.768869 4.254792 11.990763 10 6 0 3.060131 11.794838 5.586256 11 6 0 1.482603 12.211075 4.283795 12 6 0 -0.101933 10.427910 5.115422 13 6 0 -0.055163 9.191382 4.179111 14 6 0 -1.350969 8.338843 4.373507 15 6 0 -1.368175 7.117342 3.443818 16 6 0 -1.477977 7.879386 5.803048 17 6 0 -2.193721 7.228962 8.033979 18 6 0 -0.874375 7.013036 7.765467 19 6 0 2.985224 4.722753 11.279124 20 6 0 0.121152 6.430268 8.682395 21 6 0 -0.114498 6.371655 10.060247 22 6 0 0.818100 5.810327 10.914307 23 6 0 2.013881 5.302245 10.397604 24 6 0 2.264563 5.362525 9.024197 25 6 0 1.322738 5.923027 8.178275 26 6 0 0.069156 9.649631 2.729423 27 6 0 1.178331 9.295783 1.965423 28 6 0 1.282404 9.735485 0.657630 29 6 0 0.319156 10.525752 0.057534 30 6 0 -0.792647 10.886039 0.808276 31 6 0 -0.894018 10.445762 2.114501 32 1 0 4.017944 11.846036 6.084882 33 1 0 0.829164 12.615864 3.524601 34 1 0 0.914573 7.975107 5.322574 35 1 0 -2.207732 8.974011 4.140214 36 1 0 -2.743978 7.003243 8.934604 37 1 0 -1.027665 6.782392 10.475253 38 1 0 0.628697 5.770974 11.980544 39 1 0 3.191988 4.968516 8.625214 40 1 0 1.511682 5.964470 7.112870 41 1 0 1.953728 8.678738 2.398031 42 1 0 0.439321 10.848514 -0.969358 43 1 0 -1.581452 11.502789 0.394750 44 1 0 -0.929534 11.081270 4.840462 45 1 0 -0.240705 10.104586 6.146323 46 1 0 -0.485623 6.499239 3.616770 47 1 0 -2.258780 6.512960 3.627396 48 1 0 -1.376630 7.427137 2.397521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916686 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648261 4.234181 4.799412 0.000000 5 N 5.481332 3.872864 5.596752 2.846859 0.000000 6 N 5.975099 5.176541 6.192497 3.085769 1.352474 7 N 7.665040 5.323155 5.657519 4.504095 2.188566 8 N 2.551392 5.245406 7.416444 2.765359 4.374321 9 N 9.342164 12.661970 13.165600 9.006974 10.139060 10 C 7.252857 5.839867 6.177086 4.068105 2.084469 11 C 6.630510 4.017292 5.257471 3.817613 1.343657 12 C 4.117686 2.996699 5.825614 2.421328 1.449036 13 C 4.045122 2.869847 4.882008 1.407085 2.499182 14 C 2.847033 2.994418 5.875213 2.438755 3.849176 15 C 3.697936 3.804503 5.595100 2.959772 5.056838 16 C 1.734686 4.217846 7.166022 2.939107 4.277239 17 C 1.718449 6.332028 9.531967 4.987432 5.952575 18 C 2.540095 6.337892 8.790243 4.084423 5.353977 19 C 8.187594 11.551843 12.269236 7.978404 9.147604 20 C 3.984893 7.619989 9.491391 4.757915 6.052841 21 C 4.699826 8.700060 10.841020 6.074054 7.037554 22 C 6.072423 9.922755 11.639108 6.958524 7.939448 23 C 6.758344 10.191147 11.225390 6.762274 7.981712 24 C 6.291584 9.292221 9.928760 5.611203 7.128466 25 C 4.977371 7.977292 8.990319 4.477331 6.114771 26 C 5.273274 2.370106 3.620679 2.360342 3.013538 27 C 6.427487 3.618570 2.346055 2.654101 3.657515 28 C 7.590127 4.070470 1.346178 4.036953 4.669348 29 C 7.835446 3.614045 2.349921 4.948086 5.140405 30 C 6.923301 2.343832 3.605760 4.796888 4.701945 31 C 5.609942 1.357046 4.059773 3.683188 3.673729 32 H 8.040605 6.914090 6.821136 4.791938 3.126520 33 H 6.811635 3.416760 5.066341 4.309544 2.133411 34 H 4.120422 4.772779 5.744831 0.977179 3.236977 35 H 2.847219 2.277793 6.220406 3.354959 4.117780 36 H 2.453749 7.245145 10.610546 6.050314 6.880849 37 H 4.423545 8.706007 11.364885 6.574066 7.289001 38 H 6.769140 10.780665 12.684795 7.977890 8.784679 39 H 7.115260 9.734611 9.771608 5.798447 7.453807 40 H 4.919229 7.364934 7.985751 3.632861 5.623071 41 H 6.569933 4.507313 2.584688 2.260650 3.777629 42 H 8.867063 4.503062 2.590631 5.991024 6.107761 43 H 7.359316 2.554553 4.506071 5.763337 5.428303 44 H 4.184240 2.295579 6.143230 3.359159 2.073840 45 H 3.537549 3.824180 6.767017 2.722672 2.043852 46 H 4.194047 4.642668 5.468905 2.622213 5.180118 47 H 3.433937 4.388664 6.570147 3.939312 5.960978 48 H 4.592907 3.472679 4.882123 3.366123 5.265084 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443886 6.430879 0.000000 9 N 9.147746 11.234570 7.628362 0.000000 10 C 1.317518 1.358390 5.736882 9.918281 0.000000 11 C 2.200682 1.319373 5.664846 11.310473 2.087643 12 C 2.439520 3.602996 3.364761 10.018024 3.476899 13 C 3.301687 4.418579 2.967517 10.000753 4.296871 14 C 4.615062 5.900384 2.476535 10.045636 5.733451 15 C 5.743262 6.937730 3.180580 10.374666 6.788145 16 C 4.728012 6.441585 1.300600 8.885656 5.997682 17 C 6.066242 8.066697 2.302805 7.749472 7.378451 18 C 5.261727 7.380627 1.381654 6.857168 6.564673 19 C 8.223123 10.367845 6.488266 1.157375 9.079028 20 C 5.635108 7.868879 2.467388 5.383664 6.855821 21 C 6.538608 8.783967 3.729577 4.825820 7.713999 22 C 7.252887 9.497975 4.874487 3.505066 8.320408 23 C 7.172234 9.381760 5.086605 2.591389 8.148465 24 C 6.356290 8.528108 4.254212 3.505784 7.336690 25 C 5.535249 7.732931 2.876029 4.827176 6.649455 26 C 4.024788 4.375999 4.427237 11.338632 4.659329 27 C 4.397739 4.489381 5.188990 11.516507 4.785069 28 C 5.478856 5.063078 6.534935 12.832007 5.629618 29 C 6.168844 5.515419 7.205525 13.915007 6.300023 30 C 5.909771 5.419531 6.682266 13.777840 6.204749 31 C 4.904883 4.867851 5.356778 12.554329 5.432162 32 H 2.098250 2.150949 6.358926 9.621250 1.081043 33 H 3.229598 2.145821 6.159270 12.256643 3.146701 34 H 3.247285 5.035009 1.921903 8.151841 4.388997 35 H 5.092099 6.132445 3.316679 10.937180 6.148047 36 H 6.940927 8.961245 3.345228 7.701381 8.237627 37 H 6.909133 9.105297 4.065552 5.629588 8.107835 38 H 8.080483 10.303874 5.830707 3.487061 9.115137 39 H 6.612070 8.674731 4.894369 3.488426 7.473374 40 H 5.129726 7.224994 2.532075 5.640190 6.222655 41 H 4.192821 4.561626 4.940474 10.718515 4.593363 42 H 7.114319 6.239467 8.278167 14.917365 7.123219 43 H 6.703112 6.085373 7.437889 14.684240 6.970031 44 H 3.265680 3.955725 4.074283 10.945438 4.121022 45 H 2.526194 4.182536 2.756089 9.189899 3.750486 46 H 5.640553 6.967694 3.005591 9.657226 6.670429 47 H 6.641357 7.925738 3.474151 10.553568 7.747657 48 H 6.090934 6.952293 4.187150 11.338881 6.994976 11 12 13 14 15 11 C 0.000000 12 C 2.526269 0.000000 13 C 3.390314 1.551731 0.000000 14 C 4.799099 2.544549 1.563242 0.000000 15 C 5.897340 3.918864 2.562479 1.535149 0.000000 16 C 5.462297 2.976794 2.526441 1.506925 2.481680 17 C 7.238832 4.809035 4.825404 3.916775 4.665144 18 C 6.685581 4.390987 4.275307 3.672914 4.351019 19 C 10.357001 8.948217 8.923161 8.919991 9.277832 20 C 7.390463 5.362294 5.285300 4.937237 5.489340 21 C 8.367613 6.395675 6.522434 6.143103 6.775315 22 C 9.239849 7.469645 7.586632 7.340321 7.892800 23 C 9.240825 7.658366 7.620761 7.538760 7.942798 24 C 8.365734 6.821800 6.596676 6.599959 6.885986 25 C 7.398113 5.630695 5.345472 5.240337 5.575167 26 C 3.312839 2.515549 1.525465 2.537308 2.998127 27 C 3.737159 3.583753 2.536301 3.621044 3.662779 28 C 4.395190 4.718872 3.806043 4.763717 4.652213 29 C 4.696297 5.076330 4.348339 5.118545 5.092275 30 C 4.360243 4.386169 3.844252 4.417103 4.634694 31 C 3.670217 3.103747 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222007 6.637351 7.638459 33 H 1.080377 2.860908 3.596872 4.875092 5.921872 34 H 4.398311 2.663163 1.930601 2.483085 3.078380 35 H 4.910985 2.738474 2.163866 1.091745 2.153379 36 H 8.161833 5.770172 5.884929 4.952566 5.661677 37 H 8.608496 6.547868 6.811050 6.305425 7.047640 38 H 10.071941 8.327711 8.545713 8.269222 8.869943 39 H 8.615368 7.278292 6.938618 7.076339 7.229067 40 H 6.857447 5.149354 4.634103 4.619148 4.804647 41 H 4.031807 3.830087 2.733258 3.865108 3.816631 42 H 5.526357 6.123268 5.431144 6.168451 6.055147 43 H 5.001478 5.062518 4.689728 5.088632 5.345507 44 H 2.721166 1.089682 2.184854 2.813638 4.225606 45 H 3.297892 1.089290 2.176762 2.737410 4.183103 46 H 6.078150 4.222278 2.783731 2.169243 1.091266 47 H 6.848162 4.710950 3.512017 2.171325 1.091859 48 H 5.883817 4.244582 2.834237 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226290 0.000000 21 C 4.717634 3.027195 2.500960 3.716559 1.399087 22 C 5.973100 4.402258 3.771760 2.452007 2.418986 23 C 6.320180 5.196430 4.265791 1.434014 2.792276 24 C 5.542291 4.933601 3.763179 2.452215 2.418908 25 C 4.160894 3.753901 2.487134 3.717497 1.398299 26 C 3.869698 6.254483 5.762258 10.289557 6.767930 27 C 4.877450 7.243608 6.562396 10.531975 7.378788 28 C 6.127000 8.530921 7.911053 11.867738 8.756129 29 C 6.576007 8.989274 8.554292 12.911499 9.549891 30 C 5.870042 8.218759 7.962998 12.723878 9.093441 31 C 4.531299 6.861286 6.611914 11.480055 7.764791 32 H 6.783722 7.981299 7.079339 8.876250 7.159790 33 H 5.740074 7.647943 7.230399 11.273084 8.084906 34 H 2.442194 4.191651 3.177049 7.095485 3.782121 35 H 2.120322 4.266942 4.331942 9.798164 5.703133 36 H 3.489559 1.079285 2.205083 6.597057 2.932725 37 H 4.820340 2.742068 2.723901 4.581659 2.158266 38 H 6.858930 5.066276 4.644224 2.672822 3.401479 39 H 6.184363 5.870693 4.631904 2.673274 3.401474 40 H 3.784256 4.022113 2.686753 4.590301 2.148011 41 H 4.899970 7.146125 6.291431 9.776893 6.921502 42 H 7.639191 10.054558 9.629841 13.929533 10.619720 43 H 6.510718 8.774867 8.659406 13.612238 9.864805 44 H 3.388130 5.161104 5.010911 9.859638 6.123415 45 H 2.569085 3.955595 3.546949 8.106565 4.479197 46 H 2.769365 4.791850 4.198428 8.597346 5.102302 47 H 2.685189 4.464848 4.392071 9.447401 5.587838 48 H 3.436919 5.698821 5.407271 10.257794 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398221 0.000000 24 C 2.784182 2.421837 1.397398 0.000000 25 C 2.410131 2.784462 2.405924 1.384479 0.000000 26 C 8.032424 9.071576 9.026779 7.926113 6.719303 27 C 8.703339 9.610447 9.367400 8.153325 7.070775 28 C 10.083446 10.991899 10.726405 9.491409 8.431877 29 C 10.839689 11.847096 11.707868 10.528275 9.388220 30 C 10.316905 11.423188 11.445986 10.361327 9.133632 31 C 8.963307 10.092332 10.174549 9.141106 7.882797 32 H 7.927764 8.366129 8.089317 7.331427 6.835822 33 H 9.088197 10.046054 10.105977 9.215034 8.166662 34 H 5.106427 5.996921 5.840258 4.727587 3.540150 35 H 6.797108 8.065537 8.393975 7.543046 6.170791 36 H 2.929188 4.246253 5.260322 5.271191 4.275170 37 H 1.083886 2.131789 3.383469 3.867860 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140640 1.082823 41 H 8.264972 9.057836 8.683174 7.416197 6.434541 42 H 11.916424 12.913105 12.745516 11.545507 10.426890 43 H 11.040939 12.199305 12.305701 11.267743 10.007563 44 H 7.077494 8.229742 8.540648 7.772384 6.543791 45 H 5.410130 6.503491 6.798458 6.086515 4.904958 46 H 6.455418 7.445021 7.325301 6.172189 4.940599 47 H 6.782293 7.941030 8.096740 7.135097 5.821151 48 H 7.837371 8.942401 8.944946 7.837968 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628164 5.615793 6.433713 7.193963 7.204579 33 H 3.163615 3.684547 4.089197 4.080346 3.605688 34 H 3.200498 3.617211 4.999592 5.880557 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308992 8.319238 9.601312 10.029618 9.215260 37 H 8.331985 9.143345 10.509182 11.151482 10.504552 38 H 10.046905 10.631511 12.014701 12.839855 12.369466 39 H 8.150170 8.193465 9.479076 10.608542 10.582954 40 H 5.905582 6.140438 7.479521 8.485586 8.323441 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739244 3.987092 4.919338 4.974357 4.039230 45 H 3.460955 4.488624 5.708051 6.128962 5.423104 46 H 3.319658 3.649157 4.728183 5.434025 5.217846 47 H 4.008035 4.724404 5.634196 5.957530 5.405627 48 H 2.672065 3.194741 3.927614 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469317 0.000000 33 H 3.109192 4.161249 0.000000 34 H 4.434734 5.019573 4.977612 0.000000 35 H 2.827615 7.126661 4.781716 3.484906 0.000000 36 H 7.860476 8.791879 8.575371 5.232234 5.211301 37 H 9.129092 8.388923 9.262223 5.634267 6.806503 38 H 11.023207 9.118783 10.880978 7.019152 8.931716 39 H 9.438487 7.378060 9.491107 5.013346 8.081843 40 H 7.131133 6.475409 7.588316 2.757601 5.632766 41 H 3.363394 5.280685 4.246736 3.182435 4.521077 42 H 3.383813 7.972697 4.844705 6.933306 6.052138 43 H 2.132467 7.990536 4.104384 6.554245 4.562395 44 H 2.799284 5.158584 2.679456 3.644367 2.562163 45 H 4.098635 4.601360 3.784780 2.558888 3.028509 46 H 4.242480 7.413632 6.257017 2.654902 3.060089 47 H 4.429262 8.595243 6.840424 3.883513 2.514431 48 H 3.070035 7.888265 5.749671 3.755770 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316917 0.000000 38 H 4.708627 2.456094 0.000000 39 H 6.282637 4.951591 4.297981 0.000000 40 H 4.744302 4.292191 4.950894 2.470331 0.000000 41 H 8.222075 8.816256 10.101255 7.353696 5.458238 42 H 11.090895 12.233745 13.911047 11.584790 9.504012 43 H 9.722473 11.144747 13.113698 11.542226 9.239783 44 H 6.056774 7.088079 9.033720 8.287162 6.107784 45 H 4.864074 5.513249 7.319439 6.656387 4.598438 46 H 5.799444 6.885694 8.469049 6.399410 4.061763 47 H 5.351846 6.962858 8.869225 7.554758 5.163890 48 H 6.691993 8.110933 9.929679 8.105630 5.719812 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477816 5.973436 4.512984 0.000000 45 H 4.571463 7.186708 6.069034 1.770218 0.000000 46 H 3.490842 6.387822 6.051261 4.763348 4.411026 47 H 4.893584 6.870729 5.983909 4.909978 4.828810 48 H 3.557779 5.132190 4.545766 4.418206 4.744742 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4592630086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000001 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3004 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2943 2769. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 0.000000072 0.000000656 0.000000139 2 9 0.000000376 0.000001041 0.000000598 3 9 -0.000000352 0.000000458 -0.000000023 4 8 -0.000000136 0.000000014 0.000000001 5 7 0.000000558 0.000000154 0.000000348 6 7 0.000000633 -0.000000443 0.000000282 7 7 0.000000876 -0.000000374 0.000000510 8 7 -0.000000111 -0.000000092 -0.000000026 9 7 -0.000000540 -0.000002005 -0.000001123 10 6 0.000000941 -0.000000890 0.000000411 11 6 0.000001045 -0.000000285 0.000000402 12 6 0.000000339 -0.000000029 0.000000380 13 6 0.000000110 0.000000569 0.000000028 14 6 -0.000000235 0.000000394 0.000000200 15 6 -0.000000418 0.000000857 -0.000000062 16 6 -0.000000372 0.000000611 0.000000057 17 6 -0.000000183 0.000000203 0.000000014 18 6 -0.000000072 -0.000000023 -0.000000348 19 6 -0.000000311 -0.000001751 -0.000000833 20 6 -0.000000209 -0.000000556 -0.000000212 21 6 -0.000000119 -0.000000647 -0.000000409 22 6 -0.000000070 -0.000001118 -0.000000557 23 6 -0.000000482 -0.000001246 -0.000000718 24 6 -0.000000494 -0.000001125 -0.000000738 25 6 -0.000000426 -0.000000790 -0.000000547 26 6 -0.000000031 0.000000487 0.000000273 27 6 -0.000000138 0.000000412 0.000000042 28 6 -0.000000074 0.000000553 0.000000169 29 6 -0.000000019 0.000000967 0.000000338 30 6 0.000000194 0.000001104 0.000000484 31 6 0.000000147 0.000000898 0.000000593 32 1 0.000000929 -0.000001012 0.000000228 33 1 0.000000881 0.000000184 0.000000668 34 1 -0.000000119 -0.000000147 -0.000000147 35 1 -0.000000054 0.000000866 0.000000304 36 1 -0.000000031 0.000000159 0.000000030 37 1 0.000000011 -0.000000489 -0.000000188 38 1 -0.000000079 -0.000001207 -0.000000508 39 1 -0.000000628 -0.000001311 -0.000000886 40 1 -0.000000538 -0.000000577 -0.000000584 41 1 -0.000000240 0.000000122 -0.000000140 42 1 -0.000000021 0.000001100 0.000000400 43 1 0.000000288 0.000001380 0.000000682 44 1 0.000000586 0.000000470 0.000000578 45 1 0.000000567 -0.000000015 0.000000323 46 1 -0.000000753 0.000000527 -0.000000308 47 1 -0.000000731 0.000000962 -0.000000107 48 1 -0.000000569 0.000000982 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000597 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 0.000000057 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= -4.55D-13 DEPred=-1.91D-11 R= 2.38D-02 Trust test= 2.38D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.15076288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55580 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 -0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 -0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 -0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 -0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86312 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A5 2.26021 0.00000 0.00000 0.00000 0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 -0.00000 0.00000 -0.00001 -0.00001 1.85695 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 -0.00000 -0.00000 1.91598 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A22 1.92453 -0.00000 0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A26 1.92790 -0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A28 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 0.00000 0.00000 0.00000 0.00000 1.89016 A33 1.92372 0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A37 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 0.00000 0.00000 0.00000 0.00000 1.98328 A40 2.14180 0.00000 0.00000 0.00000 0.00000 2.14180 A41 2.15773 -0.00000 0.00000 -0.00000 -0.00000 2.15773 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10948 0.00000 0.00000 0.00000 0.00000 2.10949 A44 2.24527 -0.00000 0.00000 -0.00000 -0.00000 2.24527 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 0.00000 0.00000 0.00000 0.00000 2.11248 A49 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A50 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A51 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 -0.00000 -0.00000 2.14046 A75 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 -0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 0.00000 0.00000 2.07928 A79 2.12251 -0.00000 0.00000 -0.00000 -0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A82 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 A83 2.15154 -0.00000 0.00000 -0.00000 -0.00000 2.15154 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11347 0.00000 0.00000 0.00000 0.00000 3.11347 D3 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11445 D5 1.26881 0.00000 0.00000 0.00002 0.00002 1.26883 D6 -0.83885 -0.00000 0.00000 0.00002 0.00002 -0.83884 D7 -2.93755 -0.00000 0.00000 0.00002 0.00002 -2.93753 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D9 3.11799 0.00000 0.00000 -0.00001 -0.00001 3.11798 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 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0.00000 0.00000 0.00000 0.00065 D121 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.164926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926435 6.673213 2 9 0 -1.990513 10.818680 2.821755 3 9 0 2.366495 9.377846 -0.055835 4 8 0 1.084618 8.418798 4.468696 5 7 0 1.126013 11.196776 5.089689 6 7 0 2.141827 10.917928 5.937953 7 7 0 2.704289 12.620374 4.567926 8 7 0 -0.492100 7.381578 6.489919 9 7 0 3.768875 4.254763 11.990737 10 6 0 3.060095 11.794851 5.586326 11 6 0 1.482629 12.211044 4.283774 12 6 0 -0.101960 10.427927 5.115415 13 6 0 -0.055172 9.191395 4.179111 14 6 0 -1.350968 8.338840 4.373504 15 6 0 -1.368153 7.117334 3.443822 16 6 0 -1.477976 7.879391 5.803048 17 6 0 -2.193712 7.228984 8.033986 18 6 0 -0.874369 7.013045 7.765466 19 6 0 2.985230 4.722731 11.279102 20 6 0 0.121158 6.430270 8.682389 21 6 0 -0.114465 6.371702 10.060248 22 6 0 0.818133 5.810366 10.914302 23 6 0 2.013886 5.302230 10.397588 24 6 0 2.264541 5.362466 9.024174 25 6 0 1.322717 5.922977 8.178257 26 6 0 0.069150 9.649635 2.729421 27 6 0 1.178332 9.295796 1.965429 28 6 0 1.282408 9.735492 0.657635 29 6 0 0.319156 10.525747 0.057530 30 6 0 -0.792655 10.886026 0.808264 31 6 0 -0.894029 10.445754 2.114492 32 1 0 4.017886 11.846063 6.084991 33 1 0 0.829228 12.615803 3.524530 34 1 0 0.914570 7.975129 5.322582 35 1 0 -2.207738 8.973995 4.140203 36 1 0 -2.743964 7.003272 8.934615 37 1 0 -1.027609 6.782481 10.475262 38 1 0 0.628752 5.771047 11.980544 39 1 0 3.191944 4.968416 8.625181 40 1 0 1.511638 5.964387 7.112846 41 1 0 1.953734 8.678760 2.398043 42 1 0 0.439322 10.848505 -0.969362 43 1 0 -1.581464 11.502766 0.394731 44 1 0 -0.929556 11.081287 4.840439 45 1 0 -0.240745 10.104608 6.146316 46 1 0 -0.485596 6.499241 3.616784 47 1 0 -2.258753 6.512943 3.627396 48 1 0 -1.376602 7.427123 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714878 5.416645 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481303 3.872882 5.596759 2.846842 0.000000 6 N 5.975040 5.176560 6.192562 3.085783 1.352474 7 N 7.665012 5.323192 5.657495 4.504045 2.188566 8 N 2.551392 5.245410 7.416437 2.765358 4.374319 9 N 9.342163 12.661981 13.165581 9.006970 10.139069 10 C 7.252806 5.839897 6.177133 4.068088 2.084470 11 C 6.630498 4.017324 5.257417 3.817557 1.343656 12 C 4.117664 2.996698 5.825613 2.421325 1.449037 13 C 4.045112 2.869846 4.882008 1.407085 2.499180 14 C 2.847034 2.994419 5.875212 2.438757 3.849176 15 C 3.697953 3.804505 5.595097 2.959774 5.056836 16 C 1.734686 4.217845 7.166019 2.939106 4.277229 17 C 1.718449 6.332025 9.531962 4.987423 5.952548 18 C 2.540095 6.337894 8.790235 4.084417 5.353963 19 C 8.187593 11.551854 12.269219 7.978400 9.147611 20 C 3.984893 7.619995 9.491380 4.757910 6.052835 21 C 4.699828 8.700054 10.840996 6.074031 7.037513 22 C 6.072425 9.922752 11.639083 6.958503 7.939416 23 C 6.758343 10.191156 11.225374 6.762269 7.981715 24 C 6.291581 9.292241 9.928758 5.611217 7.128505 25 C 4.977367 7.977312 8.990320 4.477349 6.114810 26 C 5.273268 2.370106 3.620679 2.360342 3.013547 27 C 6.427483 3.618570 2.346054 2.654101 3.657521 28 C 7.590124 4.070470 1.346178 4.036953 4.669358 29 C 7.835444 3.614045 2.349921 4.948086 5.140420 30 C 6.923298 2.343832 3.605760 4.796888 4.701962 31 C 5.609936 1.357046 4.059773 3.683188 3.673745 32 H 8.040543 6.914122 6.821212 4.791933 3.126520 33 H 6.811645 3.416795 5.066219 4.309470 2.133410 34 H 4.120412 4.772779 5.744830 0.977179 3.236968 35 H 2.847219 2.277795 6.220405 3.354961 4.117787 36 H 2.453750 7.245142 10.610541 6.050305 6.880818 37 H 4.423549 8.705989 11.364852 6.574030 7.288929 38 H 6.769143 10.780656 12.684761 7.977861 8.784628 39 H 7.115256 9.734639 9.771616 5.798476 7.453875 40 H 4.919222 7.364963 7.985767 3.632906 5.623146 41 H 6.569928 4.507313 2.584688 2.260652 3.777629 42 H 8.867061 4.503062 2.590631 5.991024 6.107777 43 H 7.359313 2.554554 4.506071 5.763337 5.428323 44 H 4.184233 2.295578 6.143221 3.359158 2.073844 45 H 3.537514 3.824171 6.767020 2.722674 2.043849 46 H 4.194062 4.642671 5.468904 2.622217 5.180112 47 H 3.433965 4.388665 6.570143 3.939314 5.960976 48 H 4.592923 3.472681 4.882117 3.366122 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443872 6.430858 0.000000 9 N 9.147745 11.234540 7.628360 0.000000 10 C 1.317518 1.358390 5.736859 9.918255 0.000000 11 C 2.200681 1.319373 5.664836 11.310464 2.087643 12 C 2.439518 3.602998 3.364775 10.018052 3.476899 13 C 3.301703 4.418562 2.967520 10.000758 4.296873 14 C 4.615063 5.900376 2.476533 10.045631 5.733448 15 C 5.743270 6.937711 3.180566 10.374638 6.788141 16 C 4.727988 6.441567 1.300600 8.885654 5.997656 17 C 6.066181 8.066663 2.302805 7.749471 7.378392 18 C 5.261687 7.380595 1.381654 6.857167 6.564627 19 C 8.223118 10.367815 6.488264 1.157375 9.078998 20 C 5.635078 7.868847 2.467387 5.383664 6.855778 21 C 6.538527 8.783899 3.729572 4.825820 7.713907 22 C 7.252820 9.497909 4.874483 3.505066 8.320324 23 C 7.172222 9.381729 5.086603 2.591389 8.148431 24 C 6.356333 8.528115 4.254213 3.505784 7.336708 25 C 5.535290 7.732939 2.876032 4.827176 6.649474 26 C 4.024826 4.375996 4.427237 11.338632 4.659356 27 C 4.397793 4.489360 5.188986 11.516497 4.785102 28 C 5.478915 5.063068 6.534931 12.831995 5.629664 29 C 6.168898 5.515432 7.205522 13.915000 6.300075 30 C 5.909814 5.419560 6.682267 13.777841 6.204798 31 C 4.904918 4.867874 5.356779 12.554332 5.432199 32 H 2.098250 2.150949 6.358896 9.621209 1.081043 33 H 3.229598 2.145821 6.159265 12.256637 3.146701 34 H 3.247292 5.034968 1.921899 8.151838 4.388977 35 H 5.092101 6.132457 3.316681 10.937181 6.148053 36 H 6.940854 8.961209 3.345228 7.701379 8.237559 37 H 6.909010 9.105200 4.065544 5.629590 8.107705 38 H 8.080389 10.303787 5.830702 3.487061 9.115025 39 H 6.612158 8.674767 4.894372 3.488425 7.473436 40 H 5.129822 7.225039 2.532081 5.640190 6.222724 41 H 4.192876 4.561583 4.940468 10.718500 4.593387 42 H 7.114376 6.239483 8.278164 14.917356 7.123276 43 H 6.703152 6.085416 7.437891 14.684244 6.970082 44 H 3.265672 3.955740 4.074309 10.945475 4.121024 45 H 2.526173 4.182537 2.756109 9.189940 3.750474 46 H 5.640564 6.967661 3.005572 9.657188 6.670420 47 H 6.641360 7.925723 3.474137 10.553537 7.747651 48 H 6.090952 6.952278 4.187137 11.338850 6.994983 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390289 1.551730 0.000000 14 C 4.799092 2.544551 1.563242 0.000000 15 C 5.897317 3.918864 2.562479 1.535149 0.000000 16 C 5.462288 2.976793 2.526440 1.506924 2.481680 17 C 7.238818 4.809024 4.825398 3.916774 4.665149 18 C 6.685567 4.390992 4.275305 3.672912 4.351011 19 C 10.356991 8.948243 8.923165 8.919985 9.277806 20 C 7.390451 5.362308 5.285302 4.937234 5.489325 21 C 8.367573 6.395662 6.522419 6.143096 6.775308 22 C 9.239813 7.469641 7.586621 7.340314 7.892787 23 C 9.240815 7.658389 7.620764 7.538755 7.942773 24 C 8.365751 6.821848 6.596696 6.599957 6.885953 25 C 7.398132 5.630744 5.345493 5.240336 5.575136 26 C 3.312815 2.515548 1.525464 2.537307 2.998126 27 C 3.737110 3.583753 2.536300 3.621043 3.662776 28 C 4.395148 4.718871 3.806042 4.763716 4.652211 29 C 4.696278 5.076328 4.348338 5.118545 5.092275 30 C 4.360247 4.386167 3.844251 4.417104 4.634696 31 C 3.670222 3.103745 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222015 6.637348 7.638460 33 H 1.080377 2.860914 3.596833 4.875082 5.921838 34 H 4.398271 2.663170 1.930603 2.483082 3.078372 35 H 4.910998 2.738477 2.163867 1.091745 2.153379 36 H 8.161820 5.770159 5.884922 4.952566 5.661685 37 H 8.608433 6.547829 6.811021 6.305415 7.047641 38 H 10.071888 8.327693 8.545694 8.269214 8.869935 39 H 8.615407 7.278360 6.938649 7.076339 7.229026 40 H 6.857493 5.149429 4.634142 4.619149 4.804604 41 H 4.031742 3.830088 2.733258 3.865106 3.816627 42 H 5.526340 6.123266 5.431143 6.168451 6.055147 43 H 5.001498 5.062516 4.689727 5.088634 5.345510 44 H 2.721188 1.089682 2.184856 2.813651 4.225616 45 H 3.297901 1.089290 2.176761 2.737406 4.183100 46 H 6.078114 4.222280 2.783733 2.169244 1.091266 47 H 6.848147 4.710951 3.512018 2.171325 1.091859 48 H 5.883794 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027200 2.500960 3.716560 1.399087 22 C 5.973098 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933597 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877447 7.243602 6.562390 10.531966 7.378781 28 C 6.126998 8.530917 7.911047 11.867727 8.756122 29 C 6.576006 8.989271 8.554288 12.911492 9.549886 30 C 5.870041 8.218757 7.962997 12.723878 9.093440 31 C 4.531298 6.861282 6.611913 11.480058 7.764792 32 H 6.783692 7.981224 7.079281 8.876206 7.159733 33 H 5.740073 7.647952 7.230400 11.273079 8.084905 34 H 2.442189 4.191642 3.177041 7.095482 3.782115 35 H 2.120322 4.266943 4.331943 9.798165 5.703135 36 H 3.489559 1.079285 2.205083 6.597055 2.932724 37 H 4.820334 2.742077 2.723901 4.581660 2.158265 38 H 6.858927 5.066281 4.644224 2.672822 3.401478 39 H 6.184365 5.870688 4.631903 2.673273 3.401473 40 H 3.784257 4.022104 2.686750 4.590302 2.148010 41 H 4.899967 7.146118 6.291422 9.776879 6.921492 42 H 7.639189 10.054555 9.629837 13.929524 10.619715 43 H 6.510718 8.774866 8.659406 13.612241 9.864807 44 H 3.388144 5.161110 5.010930 9.859674 6.123441 45 H 2.569079 3.955577 3.546955 8.106603 4.479219 46 H 2.769365 4.791853 4.198416 8.597310 5.102280 47 H 2.685192 4.464860 4.392066 9.447371 5.587823 48 H 3.436919 5.698827 5.407263 10.257765 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405710 1.398220 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032408 9.071562 9.026777 7.926126 6.719317 27 C 8.703318 9.610426 9.367391 8.153331 7.070784 28 C 10.083425 10.991878 10.726395 9.491412 8.431883 29 C 10.839672 11.847080 11.707862 10.528280 9.388228 30 C 10.316893 11.423177 11.445985 10.361338 9.133644 31 C 8.963296 10.092323 10.174551 9.141121 7.882812 32 H 7.927649 8.366021 8.089268 7.331442 6.835836 33 H 9.088177 10.046035 10.105973 9.215047 8.166678 34 H 5.106405 5.996902 5.840254 4.727601 3.540168 35 H 6.797107 8.065536 8.393976 7.543049 6.170794 36 H 2.929197 4.246259 5.260319 5.271184 4.275161 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264947 9.057811 8.683161 7.416199 6.434547 42 H 11.916407 12.913088 12.745508 11.545511 10.426896 43 H 11.040930 12.199298 12.305703 11.267756 10.007577 44 H 7.077497 8.229753 8.540682 7.772438 6.543846 45 H 5.410121 6.503494 6.798493 6.086578 4.905021 46 H 6.455404 7.445001 7.325268 6.172145 4.940558 47 H 6.782294 7.941023 8.096713 7.135054 5.821110 48 H 7.837362 8.942386 8.944920 7.837935 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628202 5.615846 6.433781 7.194034 7.204639 33 H 3.163553 3.684443 4.089090 4.080270 3.605653 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037161 4.988915 5.045923 4.093915 36 H 7.308986 8.319232 9.601307 10.029615 9.215257 37 H 8.331956 9.143313 10.509151 11.151455 10.504529 38 H 10.046884 10.631483 12.014673 12.839832 12.369448 39 H 8.150193 8.193482 9.479089 10.608557 10.582974 40 H 5.905611 6.140462 7.479540 8.485605 8.323464 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919330 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128960 5.423100 46 H 3.319659 3.649157 4.728183 5.434028 5.217849 47 H 4.008033 4.724400 5.634192 5.957529 5.405627 48 H 2.672062 3.194735 3.927610 4.237055 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469362 0.000000 33 H 3.109170 4.161250 0.000000 34 H 4.434734 5.019559 4.977563 0.000000 35 H 2.827616 7.126666 4.781734 3.484905 0.000000 36 H 7.860473 8.791791 8.575385 5.232223 5.211303 37 H 9.129069 8.388764 9.262190 5.634233 6.806497 38 H 11.023191 9.118640 10.880949 7.019126 8.931713 39 H 9.438511 7.378128 9.491133 5.013374 8.081848 40 H 7.131159 6.475483 7.588348 2.757647 5.632771 41 H 3.363395 5.280731 4.246621 3.182434 4.521077 42 H 3.383813 7.972775 4.844630 6.933305 6.052138 43 H 2.132468 7.990597 4.104380 6.554245 4.562396 44 H 2.799278 5.158583 2.679493 3.644377 2.562178 45 H 4.098630 4.601343 3.784799 2.558901 3.028504 46 H 4.242483 7.413629 6.256964 2.654893 3.060090 47 H 4.429262 8.595240 6.840403 3.883506 2.514429 48 H 3.070036 7.888279 5.749629 3.755761 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316940 0.000000 38 H 4.708638 2.456096 0.000000 39 H 6.282626 4.951592 4.297980 0.000000 40 H 4.744288 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816220 10.101223 7.353711 5.458263 42 H 11.090893 12.233718 13.911023 11.584802 9.504029 43 H 9.722473 11.144727 13.113685 11.542247 9.239805 44 H 6.056778 7.088058 9.033718 8.287233 6.107858 45 H 4.864053 5.513208 7.319426 6.656471 4.598528 46 H 5.799449 6.885690 8.469034 6.399357 4.061707 47 H 5.351862 6.962875 8.869227 7.554702 5.163828 48 H 6.692002 8.110931 9.929668 8.105589 5.719772 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477812 5.973425 4.512976 0.000000 45 H 4.571469 7.186706 6.069028 1.770219 0.000000 46 H 3.490840 6.387825 6.051265 4.763358 4.411026 47 H 4.893579 6.870728 5.983910 4.909990 4.828807 48 H 3.557771 5.132189 4.545769 4.418212 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299617 0.0724508 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4601401463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= -0.000001 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3096 756. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000076 0.000000590 0.000000255 2 9 0.000000295 0.000001070 0.000000649 3 9 -0.000000288 0.000000443 -0.000000041 4 8 -0.000000125 -0.000000021 -0.000000163 5 7 0.000000849 -0.000000418 0.000000378 6 7 0.000000633 -0.000000645 0.000000206 7 7 0.000000935 -0.000000489 0.000000343 8 7 -0.000000232 0.000000133 -0.000000219 9 7 -0.000000416 -0.000002053 -0.000001024 10 6 0.000000741 -0.000000627 0.000000343 11 6 0.000000673 0.000000065 0.000000711 12 6 0.000000630 0.000000412 0.000000375 13 6 0.000000011 0.000000028 0.000000299 14 6 -0.000000035 0.000000911 0.000000077 15 6 -0.000000713 0.000000729 -0.000000103 16 6 -0.000000056 0.000000230 0.000000032 17 6 -0.000000037 0.000000230 0.000000059 18 6 -0.000000251 -0.000000181 0.000000024 19 6 -0.000000568 -0.000001654 -0.000001007 20 6 -0.000000273 -0.000000457 -0.000000462 21 6 -0.000000140 -0.000000717 -0.000000237 22 6 -0.000000316 -0.000001021 -0.000000493 23 6 -0.000000181 -0.000001381 -0.000000709 24 6 -0.000000476 -0.000001122 -0.000000735 25 6 -0.000000378 -0.000000684 -0.000000584 26 6 0.000000099 0.000000612 0.000000151 27 6 -0.000000148 0.000000374 0.000000088 28 6 -0.000000140 0.000000610 0.000000028 29 6 0.000000012 0.000000940 0.000000360 30 6 0.000000115 0.000001104 0.000000587 31 6 0.000000233 0.000000914 0.000000297 32 1 0.000000932 -0.000001098 0.000000249 33 1 0.000000904 0.000000227 0.000000686 34 1 -0.000000204 -0.000000092 -0.000000174 35 1 0.000000047 0.000000904 0.000000320 36 1 -0.000000090 0.000000212 0.000000026 37 1 0.000000051 -0.000000570 -0.000000170 38 1 -0.000000109 -0.000001232 -0.000000500 39 1 -0.000000601 -0.000001269 -0.000000905 40 1 -0.000000474 -0.000000607 -0.000000534 41 1 -0.000000264 0.000000123 -0.000000104 42 1 0.000000008 0.000001096 0.000000388 43 1 0.000000290 0.000001383 0.000000727 44 1 0.000000609 0.000000401 0.000000559 45 1 0.000000373 0.000000065 0.000000341 46 1 -0.000000627 0.000000541 -0.000000241 47 1 -0.000000646 0.000001020 -0.000000107 48 1 -0.000000574 0.000000971 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000050 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= 2.50D-11 DEPred=-4.16D-11 R=-6.01D-01 Trust test=-6.01D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.81624843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56010 0.43990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 -0.00000 -0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 -0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 0.00000 -0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R31 2.78467 -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 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.113683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.926424 6.673210 2 9 0 -1.990505 10.818687 2.821762 3 9 0 2.366490 9.377838 -0.055840 4 8 0 1.084618 8.418785 4.468691 5 7 0 1.126023 11.196770 5.089684 6 7 0 2.141853 10.917910 5.937925 7 7 0 2.704282 12.620387 4.567922 8 7 0 -0.492100 7.381580 6.489921 9 7 0 3.768874 4.254776 11.990747 10 6 0 3.060110 11.794845 5.586299 11 6 0 1.482619 12.211057 4.283784 12 6 0 -0.101949 10.427921 5.115418 13 6 0 -0.055168 9.191390 4.179111 14 6 0 -1.350969 8.338842 4.373506 15 6 0 -1.368164 7.117338 3.443820 16 6 0 -1.477977 7.879389 5.803048 17 6 0 -2.193716 7.228975 8.033983 18 6 0 -0.874372 7.013041 7.765466 19 6 0 2.985228 4.722740 11.279111 20 6 0 0.121155 6.430270 8.682391 21 6 0 -0.114479 6.371681 10.060247 22 6 0 0.818119 5.810348 10.914303 23 6 0 2.013884 5.302237 10.397594 24 6 0 2.264551 5.362494 9.024183 25 6 0 1.322727 5.923001 8.178264 26 6 0 0.069153 9.649633 2.729422 27 6 0 1.178331 9.295790 1.965427 28 6 0 1.282407 9.735487 0.657633 29 6 0 0.319156 10.525747 0.057531 30 6 0 -0.792651 10.886030 0.808268 31 6 0 -0.894024 10.445757 2.114495 32 1 0 4.017910 11.846051 6.084949 33 1 0 0.829203 12.615829 3.524561 34 1 0 0.914570 7.975120 5.322579 35 1 0 -2.207736 8.974003 4.140208 36 1 0 -2.743970 7.003259 8.934611 37 1 0 -1.027634 6.782440 10.475258 38 1 0 0.628728 5.771013 11.980543 39 1 0 3.191965 4.968462 8.625194 40 1 0 1.511658 5.964426 7.112856 41 1 0 1.953731 8.678750 2.398038 42 1 0 0.439322 10.848507 -0.969361 43 1 0 -1.581459 11.502774 0.394738 44 1 0 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6.332027 9.531964 4.987427 5.952559 18 C 2.540095 6.337894 8.790238 4.084419 5.353968 19 C 8.187594 11.551849 12.269225 7.978401 9.147607 20 C 3.984893 7.619992 9.491384 4.757911 6.052837 21 C 4.699827 8.700058 10.841006 6.074041 7.037531 22 C 6.072424 9.922754 11.639093 6.958512 7.939430 23 C 6.758344 10.191152 11.225379 6.762271 7.981713 24 C 6.291583 9.292232 9.928756 5.611209 7.128486 25 C 4.977369 7.977303 8.990318 4.477340 6.114791 26 C 5.273271 2.370106 3.620679 2.360342 3.013544 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669355 29 C 7.835445 3.614045 2.349921 4.948086 5.140415 30 C 6.923300 2.343832 3.605760 4.796888 4.701956 31 C 5.609939 1.357046 4.059773 3.683188 3.673739 32 H 8.040569 6.914110 6.821184 4.791936 3.126520 33 H 6.811642 3.416782 5.066272 4.309501 2.133411 34 H 4.120416 4.772779 5.744830 0.977179 3.236971 35 H 2.847219 2.277794 6.220406 3.354960 4.117784 36 H 2.453749 7.245144 10.610543 6.050308 6.880831 37 H 4.423547 8.705998 11.364866 6.574046 7.288961 38 H 6.769142 10.780661 12.684775 7.977873 8.784651 39 H 7.115258 9.734626 9.771610 5.798462 7.453843 40 H 4.919225 7.364949 7.985757 3.632884 5.623110 41 H 6.569930 4.507313 2.584688 2.260651 3.777629 42 H 8.867063 4.503062 2.590631 5.991024 6.107771 43 H 7.359315 2.554553 4.506071 5.763337 5.428316 44 H 4.184239 2.295578 6.143224 3.359158 2.073842 45 H 3.537529 3.824174 6.767019 2.722673 2.043850 46 H 4.194055 4.642668 5.468904 2.622216 5.180115 47 H 3.433952 4.388664 6.570145 3.939314 5.960977 48 H 4.592916 3.472679 4.882120 3.366123 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443877 6.430866 0.000000 9 N 9.147743 11.234550 7.628361 0.000000 10 C 1.317518 1.358390 5.736867 9.918263 0.000000 11 C 2.200682 1.319373 5.664840 11.310466 2.087643 12 C 2.439519 3.602997 3.364769 10.018040 3.476899 13 C 3.301696 4.418570 2.967518 10.000755 4.296873 14 C 4.615062 5.900380 2.476534 10.045633 5.733449 15 C 5.743267 6.937720 3.180572 10.374650 6.788144 16 C 4.727998 6.441574 1.300600 8.885655 5.997667 17 C 6.066206 8.066677 2.302805 7.749472 7.378416 18 C 5.261703 7.380608 1.381654 6.857168 6.564645 19 C 8.223118 10.367825 6.488265 1.157375 9.079008 20 C 5.635089 7.868859 2.467387 5.383664 6.855794 21 C 6.538561 8.783927 3.729575 4.825820 7.713945 22 C 7.252848 9.497936 4.874485 3.505066 8.320358 23 C 7.172225 9.381740 5.086604 2.591389 8.148443 24 C 6.356312 8.528109 4.254212 3.505784 7.336696 25 C 5.535269 7.732932 2.876031 4.827176 6.649462 26 C 4.024811 4.375999 4.427237 11.338631 4.659347 27 C 4.397771 4.489371 5.188987 11.516500 4.785090 28 C 5.478892 5.063076 6.534932 12.831998 5.629648 29 C 6.168877 5.515430 7.205523 13.915001 6.300057 30 C 5.909798 5.419551 6.682266 13.777840 6.204780 31 C 4.904905 4.867867 5.356779 12.554330 5.432185 32 H 2.098250 2.150949 6.358907 9.621223 1.081043 33 H 3.229598 2.145821 6.159267 12.256638 3.146701 34 H 3.247289 5.034985 1.921900 8.151838 4.388985 35 H 5.092099 6.132452 3.316680 10.937181 6.148051 36 H 6.940884 8.961224 3.345228 7.701380 8.237586 37 H 6.909062 9.105242 4.065547 5.629589 8.107760 38 H 8.080429 10.303824 5.830705 3.487061 9.115072 39 H 6.612116 8.674747 4.894371 3.488426 7.473405 40 H 5.129777 7.225016 2.532078 5.640190 6.222690 41 H 4.192854 4.561603 4.940470 10.718505 4.593379 42 H 7.114354 6.239480 8.278165 14.917359 7.123256 43 H 6.703136 6.085401 7.437890 14.684242 6.970063 44 H 3.265676 3.955733 4.074299 10.945460 4.121022 45 H 2.526182 4.182536 2.756100 9.189924 3.750479 46 H 5.640559 6.967675 3.005581 9.657205 6.670424 47 H 6.641359 7.925730 3.474143 10.553550 7.747654 48 H 6.090945 6.952286 4.187142 11.338864 6.994982 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390300 1.551730 0.000000 14 C 4.799095 2.544550 1.563242 0.000000 15 C 5.897327 3.918864 2.562479 1.535149 0.000000 16 C 5.462292 2.976794 2.526440 1.506924 2.481680 17 C 7.238824 4.809030 4.825401 3.916775 4.665146 18 C 6.685573 4.390990 4.275306 3.672913 4.351015 19 C 10.356993 8.948232 8.923163 8.919987 9.277817 20 C 7.390455 5.362302 5.285301 4.937235 5.489331 21 C 8.367590 6.395669 6.522426 6.143099 6.775311 22 C 9.239828 7.469644 7.586626 7.340317 7.892792 23 C 9.240818 7.658379 7.620763 7.538757 7.942784 24 C 8.365741 6.821827 6.596686 6.599958 6.885967 25 C 7.398121 5.630722 5.345483 5.240336 5.575149 26 C 3.312827 2.515549 1.525465 2.537308 2.998126 27 C 3.737132 3.583753 2.536301 3.621043 3.662777 28 C 4.395168 4.718872 3.806042 4.763716 4.652211 29 C 4.696289 5.076329 4.348339 5.118545 5.092274 30 C 4.360248 4.386168 3.844252 4.417104 4.634694 31 C 3.670222 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463667 5.222012 6.637350 7.638460 33 H 1.080377 2.860911 3.596850 4.875087 5.921853 34 H 4.398288 2.663167 1.930602 2.483083 3.078376 35 H 4.910993 2.738476 2.163866 1.091745 2.153379 36 H 8.161826 5.770166 5.884925 4.952566 5.661681 37 H 8.608461 6.547848 6.811035 6.305419 7.047640 38 H 10.071911 8.327702 8.545703 8.269218 8.869938 39 H 8.615386 7.278330 6.938634 7.076338 7.229044 40 H 6.857470 5.149395 4.634123 4.619148 4.804623 41 H 4.031771 3.830087 2.733258 3.865107 3.816629 42 H 5.526350 6.123267 5.431144 6.168451 6.055146 43 H 5.001492 5.062517 4.689727 5.088633 5.345507 44 H 2.721178 1.089682 2.184855 2.813646 4.225612 45 H 3.297897 1.089290 2.176761 2.737407 4.183101 46 H 6.078129 4.222279 2.783732 2.169244 1.091266 47 H 6.848154 4.710951 3.512017 2.171325 1.091859 48 H 5.883805 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737693 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027198 2.500960 3.716560 1.399087 22 C 5.973099 4.402260 3.771760 2.452007 2.418986 23 C 6.320179 5.196429 4.265791 1.434014 2.792276 24 C 5.542291 4.933599 3.763179 2.452215 2.418908 25 C 4.160895 3.753899 2.487133 3.717497 1.398299 26 C 3.869697 6.254481 5.762256 10.289555 6.767928 27 C 4.877448 7.243604 6.562392 10.531969 7.378783 28 C 6.126999 8.530919 7.911049 11.867730 8.756124 29 C 6.576007 8.989272 8.554290 12.911494 9.549887 30 C 5.870042 8.218759 7.962997 12.723877 9.093440 31 C 4.531299 6.861284 6.611913 11.480056 7.764791 32 H 6.783704 7.981254 7.079304 8.876221 7.159755 33 H 5.740074 7.647949 7.230399 11.273080 8.084905 34 H 2.442191 4.191645 3.177044 7.095482 3.782117 35 H 2.120322 4.266943 4.331943 9.798165 5.703134 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820337 2.742073 2.723901 4.581659 2.158266 38 H 6.858928 5.066279 4.644224 2.672822 3.401479 39 H 6.184364 5.870690 4.631903 2.673273 3.401474 40 H 3.784256 4.022108 2.686751 4.590302 2.148011 41 H 4.899968 7.146121 6.291425 9.776883 6.921495 42 H 7.639190 10.054556 9.629839 13.929527 10.619716 43 H 6.510718 8.774867 8.659406 13.612239 9.864806 44 H 3.388139 5.161110 5.010923 9.859659 6.123431 45 H 2.569081 3.955585 3.546953 8.106588 4.479211 46 H 2.769365 4.791852 4.198422 8.597326 5.102290 47 H 2.685190 4.464855 4.392068 9.447383 5.587829 48 H 3.436919 5.698824 5.407266 10.257777 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032415 9.071568 9.026777 7.926119 6.719310 27 C 8.703327 9.610435 9.367394 8.153327 7.070778 28 C 10.083434 10.991887 10.726398 9.491409 8.431879 29 C 10.839679 11.847086 11.707864 10.528276 9.388223 30 C 10.316898 11.423182 11.445985 10.361332 9.133637 31 C 8.963301 10.092328 10.174550 9.141114 7.882804 32 H 7.927696 8.366065 8.089285 7.331431 6.835826 33 H 9.088186 10.046044 10.105973 9.215039 8.166669 34 H 5.106414 5.996910 5.840255 4.727594 3.540159 35 H 6.797108 8.065536 8.393976 7.543048 6.170792 36 H 2.929193 4.246256 5.260321 5.271187 4.275165 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264957 9.057821 8.683165 7.416196 6.434542 42 H 11.916414 12.913095 12.745510 11.545507 10.426891 43 H 11.040934 12.199301 12.305702 11.267749 10.007570 44 H 7.077498 8.229750 8.540668 7.772415 6.543822 45 H 5.410126 6.503494 6.798479 6.086551 4.904994 46 H 6.455410 7.445009 7.325282 6.172164 4.940576 47 H 6.782293 7.941025 8.096724 7.135072 5.821128 48 H 7.837366 8.942393 8.944931 7.837949 6.554832 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628188 5.615826 6.433756 7.194008 7.204617 33 H 3.163581 3.684488 4.089137 4.080305 3.605671 34 H 3.200498 3.617210 4.999592 5.880556 5.636223 35 H 2.762429 4.037161 4.988916 5.045923 4.093914 36 H 7.308989 8.319235 9.601309 10.029616 9.215259 37 H 8.331969 9.143327 10.509164 11.151467 10.504540 38 H 10.046893 10.631495 12.014685 12.839842 12.369456 39 H 8.150181 8.193472 9.479081 10.608548 10.582963 40 H 5.905596 6.140449 7.479530 8.485595 8.323452 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739242 3.987088 4.919333 4.974350 4.039224 45 H 3.460954 4.488626 5.708052 6.128961 5.423102 46 H 3.319658 3.649156 4.728182 5.434025 5.217846 47 H 4.008034 4.724402 5.634194 5.957529 5.405627 48 H 2.672064 3.194738 3.927612 4.237055 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469345 0.000000 33 H 3.109181 4.161250 0.000000 34 H 4.434734 5.019565 4.977584 0.000000 35 H 2.827616 7.126664 4.781727 3.484905 0.000000 36 H 7.860475 8.791827 8.575380 5.232227 5.211303 37 H 9.129080 8.388831 9.262206 5.634248 6.806500 38 H 11.023199 9.118699 10.880962 7.019137 8.931715 39 H 9.438499 7.378094 9.491118 5.013361 8.081845 40 H 7.131146 6.475446 7.588331 2.757625 5.632768 41 H 3.363394 5.280714 4.246670 3.182434 4.521077 42 H 3.383813 7.972746 4.844664 6.933305 6.052138 43 H 2.132467 7.990574 4.104385 6.554245 4.562396 44 H 2.799280 5.158583 2.679477 3.644373 2.562171 45 H 4.098632 4.601350 3.784791 2.558896 3.028505 46 H 4.242481 7.413631 6.256987 2.654897 3.060090 47 H 4.429261 8.595242 6.840413 3.883509 2.514430 48 H 3.070035 7.888275 5.749648 3.755766 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316930 0.000000 38 H 4.708633 2.456095 0.000000 39 H 6.282631 4.951592 4.297980 0.000000 40 H 4.744295 4.292190 4.950894 2.470332 0.000000 41 H 8.222071 8.816235 10.101236 7.353702 5.458250 42 H 11.090894 12.233731 13.911033 11.584794 9.504019 43 H 9.722474 11.144737 13.113691 11.542237 9.239794 44 H 6.056778 7.088071 9.033722 8.287202 6.107825 45 H 4.864062 5.513228 7.319434 6.656435 4.598488 46 H 5.799446 6.885691 8.469040 6.399380 4.061732 47 H 5.351855 6.962867 8.869225 7.554726 5.163855 48 H 6.691998 8.110932 9.929673 8.105607 5.719789 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477813 5.973429 4.512979 0.000000 45 H 4.571467 7.186707 6.069030 1.770219 0.000000 46 H 3.490840 6.387822 6.051262 4.763353 4.411026 47 H 4.893582 6.870728 5.983909 4.909985 4.828807 48 H 3.557776 5.132189 4.545766 4.418209 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597258918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.chk" B after Tr= 0.000000 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3604 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3512 3434. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000068 0.000000670 0.000000221 2 9 0.000000318 0.000001064 0.000000630 3 9 -0.000000300 0.000000450 -0.000000036 4 8 -0.000000111 -0.000000010 -0.000000096 5 7 0.000000525 -0.000000292 0.000000388 6 7 0.000000677 -0.000000388 0.000000446 7 7 0.000001073 -0.000000596 0.000000503 8 7 -0.000000211 -0.000000041 -0.000000038 9 7 -0.000000575 -0.000001982 -0.000001163 10 6 0.000000828 -0.000000646 0.000000238 11 6 0.000000964 -0.000000021 0.000000470 12 6 0.000000423 0.000000147 0.000000389 13 6 0.000000078 0.000000346 0.000000159 14 6 -0.000000155 0.000000613 0.000000100 15 6 -0.000000553 0.000000782 -0.000000098 16 6 -0.000000129 0.000000407 0.000000073 17 6 -0.000000018 0.000000201 0.000000009 18 6 -0.000000150 -0.000000077 -0.000000177 19 6 -0.000000092 -0.000001898 -0.000000607 20 6 -0.000000241 -0.000000504 -0.000000350 21 6 -0.000000108 -0.000000653 -0.000000430 22 6 -0.000000340 -0.000000968 -0.000000444 23 6 -0.000000492 -0.000001231 -0.000000804 24 6 -0.000000480 -0.000001144 -0.000000970 25 6 -0.000000500 -0.000000716 -0.000000540 26 6 0.000000033 0.000000542 0.000000225 27 6 -0.000000118 0.000000409 0.000000034 28 6 -0.000000157 0.000000607 0.000000126 29 6 0.000000009 0.000000945 0.000000364 30 6 0.000000178 0.000001099 0.000000487 31 6 0.000000185 0.000000893 0.000000449 32 1 0.000000863 -0.000001049 0.000000239 33 1 0.000000855 0.000000176 0.000000597 34 1 -0.000000163 -0.000000139 -0.000000141 35 1 -0.000000013 0.000000896 0.000000318 36 1 -0.000000065 0.000000199 0.000000018 37 1 0.000000062 -0.000000495 -0.000000164 38 1 -0.000000053 -0.000001190 -0.000000480 39 1 -0.000000603 -0.000001352 -0.000000885 40 1 -0.000000515 -0.000000639 -0.000000537 41 1 -0.000000244 0.000000127 -0.000000121 42 1 -0.000000012 0.000001097 0.000000401 43 1 0.000000281 0.000001373 0.000000702 44 1 0.000000596 0.000000440 0.000000564 45 1 0.000000475 0.000000039 0.000000333 46 1 -0.000000695 0.000000537 -0.000000273 47 1 -0.000000689 0.000000995 -0.000000105 48 1 -0.000000573 0.000000980 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000088 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.09D-11 DEPred=-2.11D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.94999630D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34292 0.65708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 -0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 -0.00000 0.00000 -0.00000 2.56445 R4 2.54391 -0.00000 -0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 0.00000 -0.00000 0.00000 2.55581 R8 2.53914 0.00000 -0.00000 0.00000 0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 0.00000 2.73828 R10 2.48975 -0.00000 -0.00000 0.00000 -0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 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0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D121 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D124 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.625881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977887 7.926436 6.673215 2 9 0 -1.990512 10.818679 2.821754 3 9 0 2.366497 9.377843 -0.055834 4 8 0 1.084618 8.418794 4.468696 5 7 0 1.126015 11.196775 5.089687 6 7 0 2.141833 10.917925 5.937945 7 7 0 2.704283 12.620381 4.567927 8 7 0 -0.492100 7.381578 6.489919 9 7 0 3.768874 4.254760 11.990736 10 6 0 3.060096 11.794854 5.586319 11 6 0 1.482623 12.211050 4.283778 12 6 0 -0.101957 10.427927 5.115415 13 6 0 -0.055171 9.191394 4.179111 14 6 0 -1.350968 8.338841 4.373505 15 6 0 -1.368156 7.117335 3.443823 16 6 0 -1.477976 7.879391 5.803049 17 6 0 -2.193712 7.228987 8.033987 18 6 0 -0.874369 7.013045 7.765467 19 6 0 2.985229 4.722729 11.279102 20 6 0 0.121158 6.430271 8.682390 21 6 0 -0.114467 6.371696 10.060248 22 6 0 0.818130 5.810360 10.914302 23 6 0 2.013886 5.302229 10.397588 24 6 0 2.264543 5.362471 9.024175 25 6 0 1.322719 5.922983 8.178258 26 6 0 0.069151 9.649634 2.729421 27 6 0 1.178334 9.295794 1.965429 28 6 0 1.282410 9.735489 0.657635 29 6 0 0.319158 10.525744 0.057530 30 6 0 -0.792653 10.886024 0.808263 31 6 0 -0.894027 10.445753 2.114491 32 1 0 4.017890 11.846064 6.084981 33 1 0 0.829218 12.615814 3.524541 34 1 0 0.914569 7.975126 5.322582 35 1 0 -2.207737 8.973998 4.140205 36 1 0 -2.743963 7.003276 8.934618 37 1 0 -1.027614 6.782470 10.475262 38 1 0 0.628747 5.771036 11.980544 39 1 0 3.191949 4.968425 8.625182 40 1 0 1.511643 5.964397 7.112848 41 1 0 1.953735 8.678758 2.398044 42 1 0 0.439325 10.848502 -0.969363 43 1 0 -1.581462 11.502764 0.394730 44 1 0 -0.929554 11.081286 4.840439 45 1 0 -0.240743 10.104608 6.146316 46 1 0 -0.485599 6.499242 3.616783 47 1 0 -2.258756 6.512945 3.627398 48 1 0 -1.376608 7.427124 2.397525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916679 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648254 4.234180 4.799413 0.000000 5 N 5.481304 3.872882 5.596758 2.846844 0.000000 6 N 5.975044 5.176559 6.192554 3.085782 1.352474 7 N 7.665013 5.323190 5.657501 4.504054 2.188566 8 N 2.551392 5.245411 7.416437 2.765357 4.374320 9 N 9.342164 12.661982 13.165580 9.006970 10.139071 10 C 7.252809 5.839895 6.177129 4.068092 2.084469 11 C 6.630496 4.017322 5.257426 3.817566 1.343656 12 C 4.117665 2.996699 5.825613 2.421326 1.449036 13 C 4.045113 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697952 3.804502 5.595099 2.959774 5.056836 16 C 1.734686 4.217846 7.166020 2.939106 4.277230 17 C 1.718449 6.332026 9.531962 4.987423 5.952549 18 C 2.540095 6.337895 8.790235 4.084417 5.353964 19 C 8.187594 11.551854 12.269218 7.978400 9.147613 20 C 3.984893 7.619995 9.491380 4.757909 6.052836 21 C 4.699828 8.700057 10.840998 6.074033 7.037518 22 C 6.072425 9.922755 11.639084 6.958505 7.939421 23 C 6.758344 10.191156 11.225373 6.762269 7.981717 24 C 6.291582 9.292239 9.928754 5.611214 7.128502 25 C 4.977368 7.977310 8.990317 4.477345 6.114806 26 C 5.273269 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657520 28 C 7.590126 4.070470 1.346178 4.036953 4.669357 29 C 7.835445 3.614045 2.349921 4.948086 5.140419 30 C 6.923299 2.343832 3.605760 4.796888 4.701961 31 C 5.609937 1.357046 4.059773 3.683188 3.673744 32 H 8.040547 6.914120 6.821204 4.791935 3.126520 33 H 6.811641 3.416793 5.066238 4.309481 2.133411 34 H 4.120412 4.772779 5.744830 0.977179 3.236970 35 H 2.847220 2.277794 6.220406 3.354960 4.117785 36 H 2.453750 7.245143 10.610542 6.050304 6.880819 37 H 4.423549 8.705994 11.364855 6.574033 7.288938 38 H 6.769143 10.780660 12.684764 7.977863 8.784636 39 H 7.115256 9.734636 9.771611 5.798471 7.453868 40 H 4.919222 7.364959 7.985762 3.632899 5.623137 41 H 6.569929 4.507313 2.584688 2.260651 3.777628 42 H 8.867063 4.503062 2.590630 5.991024 6.107776 43 H 7.359314 2.554553 4.506071 5.763337 5.428322 44 H 4.184234 2.295579 6.143221 3.359158 2.073843 45 H 3.537515 3.824173 6.767019 2.722675 2.043850 46 H 4.194062 4.642668 5.468904 2.622216 5.180112 47 H 3.433964 4.388663 6.570146 3.939314 5.960976 48 H 4.592922 3.472678 4.882121 3.366124 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430862 0.000000 9 N 9.147748 11.234548 7.628360 0.000000 10 C 1.317518 1.358390 5.736863 9.918262 0.000000 11 C 2.200682 1.319373 5.664838 11.310468 2.087643 12 C 2.439518 3.602997 3.364775 10.018052 3.476899 13 C 3.301701 4.418566 2.967520 10.000757 4.296874 14 C 4.615063 5.900377 2.476533 10.045631 5.733448 15 C 5.743270 6.937715 3.180567 10.374640 6.788143 16 C 4.727991 6.441569 1.300600 8.885655 5.997660 17 C 6.066185 8.066664 2.302805 7.749472 7.378395 18 C 5.261691 7.380599 1.381654 6.857168 6.564632 19 C 8.223122 10.367822 6.488264 1.157375 9.079005 20 C 5.635082 7.868851 2.467387 5.383664 6.855783 21 C 6.538537 8.783907 3.729573 4.825820 7.713918 22 C 7.252829 9.497918 4.874484 3.505066 8.320335 23 C 7.172226 9.381735 5.086603 2.591389 8.148437 24 C 6.356330 8.528117 4.254213 3.505784 7.336709 25 C 5.535286 7.732940 2.876031 4.827176 6.649473 26 C 4.024822 4.375999 4.427237 11.338631 4.659355 27 C 4.397786 4.489365 5.188986 11.516496 4.785099 28 C 5.478908 5.063073 6.534931 12.831994 5.629661 29 C 6.168893 5.515434 7.205523 13.914999 6.300071 30 C 5.909810 5.419560 6.682267 13.777840 6.204794 31 C 4.904915 4.867874 5.356779 12.554332 5.432196 32 H 2.098250 2.150949 6.358901 9.621218 1.081043 33 H 3.229598 2.145821 6.159267 12.256641 3.146701 34 H 3.247293 5.034975 1.921899 8.151838 4.388982 35 H 5.092100 6.132455 3.316681 10.937181 6.148052 36 H 6.940859 8.961209 3.345228 7.701380 8.237562 37 H 6.909024 9.105211 4.065545 5.629590 8.107720 38 H 8.080401 10.303799 5.830703 3.487061 9.115039 39 H 6.612150 8.674766 4.894371 3.488426 7.473433 40 H 5.129812 7.225036 2.532080 5.640190 6.222718 41 H 4.192868 4.561590 4.940468 10.718499 4.593385 42 H 7.114370 6.239485 8.278165 14.917355 7.123271 43 H 6.703148 6.085414 7.437891 14.684244 6.970078 44 H 3.265673 3.955737 4.074308 10.945475 4.121023 45 H 2.526177 4.182536 2.756108 9.189940 3.750476 46 H 5.640563 6.967666 3.005574 9.657191 6.670422 47 H 6.641360 7.925727 3.474137 10.553537 7.747653 48 H 6.090951 6.952283 4.187138 11.338853 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976794 2.526440 1.506924 2.481680 17 C 7.238817 4.809024 4.825398 3.916775 4.665150 18 C 6.685568 4.390992 4.275305 3.672912 4.351012 19 C 10.356995 8.948242 8.923165 8.919986 9.277807 20 C 7.390453 5.362308 5.285301 4.937234 5.489326 21 C 8.367578 6.395665 6.522421 6.143097 6.775308 22 C 9.239818 7.469644 7.586622 7.340315 7.892787 23 C 9.240818 7.658389 7.620764 7.538755 7.942775 24 C 8.365751 6.821844 6.596693 6.599957 6.885955 25 C 7.398131 5.630740 5.345490 5.240336 5.575138 26 C 3.312821 2.515549 1.525465 2.537308 2.998126 27 C 3.737119 3.583752 2.536301 3.621043 3.662777 28 C 4.395157 4.718871 3.806042 4.763717 4.652212 29 C 4.696284 5.076329 4.348339 5.118546 5.092275 30 C 4.360250 4.386168 3.844252 4.417104 4.634695 31 C 3.670225 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637349 7.638461 33 H 1.080377 2.860912 3.596840 4.875084 5.921844 34 H 4.398278 2.663170 1.930602 2.483082 3.078372 35 H 4.910996 2.738476 2.163866 1.091745 2.153379 36 H 8.161817 5.770159 5.884922 4.952567 5.661685 37 H 8.608440 6.547835 6.811025 6.305417 7.047641 38 H 10.071896 8.327698 8.545697 8.269216 8.869935 39 H 8.615405 7.278354 6.938645 7.076338 7.229029 40 H 6.857489 5.149421 4.634136 4.619148 4.804607 41 H 4.031752 3.830087 2.733258 3.865107 3.816629 42 H 5.526346 6.123267 5.431144 6.168451 6.055147 43 H 5.001499 5.062517 4.689727 5.088633 5.345508 44 H 2.721183 1.089682 2.184855 2.813649 4.225614 45 H 3.297899 1.089290 2.176761 2.737406 4.183100 46 H 6.078120 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254479 5.762255 10.289555 6.767927 27 C 4.877448 7.243603 6.562390 10.531965 7.378780 28 C 6.126999 8.530917 7.911047 11.867726 8.756122 29 C 6.576007 8.989272 8.554289 12.911492 9.549886 30 C 5.870042 8.218758 7.962997 12.723878 9.093440 31 C 4.531299 6.861283 6.611913 11.480058 7.764792 32 H 6.783696 7.981230 7.079287 8.876215 7.159740 33 H 5.740073 7.647949 7.230399 11.273083 8.084906 34 H 2.442189 4.191641 3.177041 7.095482 3.782115 35 H 2.120322 4.266944 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784257 4.022106 2.686750 4.590302 2.148010 41 H 4.899968 7.146118 6.291422 9.776878 6.921491 42 H 7.639190 10.054556 9.629838 13.929524 10.619714 43 H 6.510718 8.774867 8.659406 13.612241 9.864807 44 H 3.388143 5.161110 5.010929 9.859673 6.123441 45 H 2.569079 3.955577 3.546955 8.106603 4.479219 46 H 2.769365 4.791855 4.198418 8.597313 5.102282 47 H 2.685191 4.464860 4.392065 9.447372 5.587823 48 H 3.436919 5.698827 5.407264 10.257767 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032410 9.071564 9.026777 7.926123 6.719314 27 C 8.703320 9.610427 9.367390 8.153328 7.070781 28 C 10.083427 10.991879 10.726394 9.491409 8.431880 29 C 10.839674 11.847081 11.707861 10.528278 9.388225 30 C 10.316895 11.423179 11.445985 10.361336 9.133641 31 C 8.963298 10.092325 10.174551 9.141118 7.882809 32 H 7.927662 8.366035 8.089276 7.331443 6.835836 33 H 9.088180 10.046039 10.105975 9.215048 8.166677 34 H 5.106407 5.996904 5.840254 4.727598 3.540165 35 H 6.797108 8.065537 8.393976 7.543049 6.170793 36 H 2.929196 4.246258 5.260320 5.271185 4.275163 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683160 7.416196 6.434543 42 H 11.916409 12.913089 12.745507 11.545508 10.426893 43 H 11.040932 12.199300 12.305703 11.267753 10.007574 44 H 7.077500 8.229756 8.540681 7.772435 6.543841 45 H 5.410124 6.503497 6.798493 6.086575 4.905017 46 H 6.455405 7.445002 7.325270 6.172148 4.940561 47 H 6.782292 7.941021 8.096714 7.135056 5.821112 48 H 7.837363 8.942388 8.944922 7.837937 6.554821 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628199 5.615841 6.433775 7.194028 7.204634 33 H 3.163564 3.684460 4.089107 4.080284 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308987 8.319233 9.601308 10.029616 9.215258 37 H 8.331961 9.143317 10.509154 11.151459 10.504533 38 H 10.046887 10.631485 12.014675 12.839835 12.369452 39 H 8.150189 8.193477 9.479084 10.608553 10.582970 40 H 5.905606 6.140457 7.479536 8.485601 8.323459 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423101 46 H 3.319658 3.649156 4.728182 5.434026 5.217846 47 H 4.008034 4.724402 5.634194 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469358 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019563 4.977571 0.000000 35 H 2.827616 7.126665 4.781732 3.484904 0.000000 36 H 7.860474 8.791797 8.575380 5.232223 5.211303 37 H 9.129073 8.388782 9.262194 5.634236 6.806500 38 H 11.023195 9.118658 10.880954 7.019129 8.931715 39 H 9.438507 7.378124 9.491132 5.013370 8.081847 40 H 7.131155 6.475476 7.588346 2.757641 5.632770 41 H 3.363394 5.280726 4.246638 3.182433 4.521078 42 H 3.383813 7.972768 4.844644 6.933305 6.052139 43 H 2.132467 7.990592 4.104385 6.554245 4.562396 44 H 2.799278 5.158582 2.679485 3.644376 2.562175 45 H 4.098630 4.601346 3.784795 2.558901 3.028502 46 H 4.242481 7.413631 6.256972 2.654893 3.060090 47 H 4.429261 8.595241 6.840407 3.883505 2.514430 48 H 3.070034 7.888280 5.749637 3.755763 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816223 10.101224 7.353706 5.458257 42 H 11.090894 12.233722 13.911025 11.584798 9.504024 43 H 9.722474 11.144732 13.113688 11.542243 9.239801 44 H 6.056777 7.088065 9.033723 8.287227 6.107850 45 H 4.864052 5.513215 7.319431 6.656465 4.598520 46 H 5.799450 6.885690 8.469035 6.399361 4.061712 47 H 5.351862 6.962872 8.869224 7.554705 5.163833 48 H 6.692002 8.110932 9.929669 8.105592 5.719775 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512977 0.000000 45 H 4.571468 7.186707 6.069029 1.770219 0.000000 46 H 3.490840 6.387823 6.051262 4.763355 4.411026 47 H 4.893582 6.870729 5.983909 4.909989 4.828806 48 H 3.557776 5.132190 4.545766 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4599128551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2448 95. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000096 0.000000643 0.000000248 2 9 0.000000372 0.000001064 0.000000633 3 9 -0.000000278 0.000000428 -0.000000053 4 8 -0.000000099 -0.000000037 -0.000000108 5 7 0.000000669 -0.000000070 0.000000393 6 7 0.000000676 -0.000000643 0.000000171 7 7 0.000000936 -0.000000385 0.000000487 8 7 -0.000000227 0.000000067 -0.000000156 9 7 -0.000000458 -0.000002040 -0.000001050 10 6 0.000000907 -0.000000721 0.000000345 11 6 0.000000775 -0.000000165 0.000000537 12 6 0.000000462 0.000000243 0.000000387 13 6 0.000000030 0.000000239 0.000000173 14 6 -0.000000150 0.000000678 0.000000094 15 6 -0.000000577 0.000000778 -0.000000089 16 6 -0.000000006 0.000000361 0.000000088 17 6 -0.000000077 0.000000183 -0.000000025 18 6 -0.000000197 -0.000000080 -0.000000093 19 6 -0.000000491 -0.000001669 -0.000000966 20 6 -0.000000235 -0.000000506 -0.000000370 21 6 -0.000000124 -0.000000715 -0.000000327 22 6 -0.000000195 -0.000001085 -0.000000517 23 6 -0.000000327 -0.000001312 -0.000000731 24 6 -0.000000460 -0.000001124 -0.000000700 25 6 -0.000000414 -0.000000700 -0.000000540 26 6 0.000000008 0.000000589 0.000000218 27 6 -0.000000105 0.000000390 0.000000045 28 6 -0.000000175 0.000000620 0.000000115 29 6 0.000000001 0.000000948 0.000000368 30 6 0.000000179 0.000001101 0.000000526 31 6 0.000000149 0.000000909 0.000000418 32 1 0.000000931 -0.000001063 0.000000241 33 1 0.000000890 0.000000198 0.000000698 34 1 -0.000000148 -0.000000138 -0.000000131 35 1 0.000000002 0.000000895 0.000000330 36 1 -0.000000077 0.000000194 0.000000019 37 1 0.000000031 -0.000000543 -0.000000173 38 1 -0.000000098 -0.000001221 -0.000000514 39 1 -0.000000622 -0.000001277 -0.000000894 40 1 -0.000000494 -0.000000594 -0.000000557 41 1 -0.000000252 0.000000111 -0.000000128 42 1 -0.000000008 0.000001098 0.000000396 43 1 0.000000295 0.000001378 0.000000709 44 1 0.000000587 0.000000423 0.000000556 45 1 0.000000440 0.000000038 0.000000337 46 1 -0.000000686 0.000000534 -0.000000270 47 1 -0.000000689 0.000000996 -0.000000106 48 1 -0.000000577 0.000000982 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000028 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= -2.27D-12 DEPred=-3.63D-11 R= 6.27D-02 Trust test= 6.27D-02 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.76387135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77186 0.22814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 0.00000 1.84660 R7 2.55581 0.00000 -0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 -0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 -0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 -0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 0.00000 2.06310 R26 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 -0.00000 0.00000 0.00000 2.70989 R33 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R34 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 -0.00000 -0.00000 0.00000 0.00000 2.64225 R38 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 -0.00000 0.00000 -0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 0.00000 -0.00000 0.00000 0.00000 2.63152 R44 2.63185 -0.00000 -0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R47 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 -0.00000 -0.00000 -0.00000 2.61189 R51 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 -0.00000 0.00000 -0.00000 1.86311 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 -0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 -0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 -0.00000 0.00000 -0.00000 -0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 -0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96768 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 -0.00000 0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 -0.00000 -0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 -0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 -0.00000 0.00000 0.00000 1.92453 A23 1.86973 0.00000 -0.00000 0.00000 0.00000 1.86973 A24 1.91194 0.00000 -0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 -0.00000 -0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 -0.00000 0.00000 -0.00000 1.90811 A31 1.90151 0.00000 -0.00000 0.00000 0.00000 1.90151 A32 1.89016 -0.00000 -0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 -0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 -0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 -0.00000 0.00000 0.00000 1.88813 A39 1.98328 0.00000 -0.00000 0.00000 0.00000 1.98328 A40 2.14180 -0.00000 -0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 -0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 -0.00000 0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -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 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.640158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977888 7.926433 6.673214 2 9 0 -1.990510 10.818680 2.821756 3 9 0 2.366496 9.377843 -0.055836 4 8 0 1.084618 8.418792 4.468695 5 7 0 1.126017 11.196774 5.089686 6 7 0 2.141837 10.917922 5.937940 7 7 0 2.704284 12.620382 4.567925 8 7 0 -0.492100 7.381579 6.489920 9 7 0 3.768874 4.254764 11.990739 10 6 0 3.060100 11.794852 5.586314 11 6 0 1.482623 12.211051 4.283778 12 6 0 -0.101955 10.427925 5.115415 13 6 0 -0.055170 9.191393 4.179111 14 6 0 -1.350969 8.338842 4.373506 15 6 0 -1.368159 7.117336 3.443822 16 6 0 -1.477976 7.879391 5.803049 17 6 0 -2.193713 7.228983 8.033986 18 6 0 -0.874370 7.013044 7.765467 19 6 0 2.985229 4.722731 11.279105 20 6 0 0.121157 6.430270 8.682390 21 6 0 -0.114470 6.371692 10.060248 22 6 0 0.818127 5.810356 10.914303 23 6 0 2.013885 5.302231 10.397590 24 6 0 2.264545 5.362477 9.024177 25 6 0 1.322721 5.922987 8.178260 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178333 9.295793 1.965429 28 6 0 1.282409 9.735489 0.657635 29 6 0 0.319157 10.525745 0.057530 30 6 0 -0.792653 10.886026 0.808264 31 6 0 -0.894026 10.445754 2.114492 32 1 0 4.017895 11.846062 6.084973 33 1 0 0.829216 12.615815 3.524543 34 1 0 0.914569 7.975125 5.322581 35 1 0 -2.207737 8.974000 4.140206 36 1 0 -2.743965 7.003270 8.934616 37 1 0 -1.027619 6.782462 10.475261 38 1 0 0.628742 5.771030 11.980544 39 1 0 3.191953 4.968435 8.625186 40 1 0 1.511647 5.964404 7.112850 41 1 0 1.953734 8.678757 2.398043 42 1 0 0.439324 10.848504 -0.969362 43 1 0 -1.581461 11.502766 0.394732 44 1 0 -0.929552 11.081285 4.840440 45 1 0 -0.240740 10.104607 6.146316 46 1 0 -0.485602 6.499242 3.616781 47 1 0 -2.258759 6.512947 3.627398 48 1 0 -1.376610 7.427126 2.397524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916680 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648255 4.234180 4.799413 0.000000 5 N 5.481307 3.872880 5.596757 2.846845 0.000000 6 N 5.975050 5.176558 6.192549 3.085781 1.352474 7 N 7.665016 5.323187 5.657501 4.504056 2.188566 8 N 2.551392 5.245410 7.416438 2.765358 4.374320 9 N 9.342164 12.661981 13.165582 9.006970 10.139070 10 C 7.252814 5.839893 6.177125 4.068093 2.084469 11 C 6.630499 4.017320 5.257428 3.817568 1.343656 12 C 4.117668 2.996699 5.825613 2.421326 1.449036 13 C 4.045114 2.869847 4.882008 1.407084 2.499180 14 C 2.847034 2.994418 5.875213 2.438756 3.849175 15 C 3.697950 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217846 7.166021 2.939106 4.277230 17 C 1.718449 6.332027 9.531963 4.987424 5.952552 18 C 2.540095 6.337895 8.790236 4.084417 5.353966 19 C 8.187594 11.551853 12.269220 7.978400 9.147612 20 C 3.984893 7.619994 9.491382 4.757910 6.052837 21 C 4.699828 8.700057 10.841000 6.074035 7.037522 22 C 6.072425 9.922755 11.639086 6.958507 7.939424 23 C 6.758344 10.191156 11.225375 6.762270 7.981716 24 C 6.291582 9.292238 9.928755 5.611213 7.128499 25 C 4.977368 7.977308 8.990318 4.477344 6.114803 26 C 5.273269 2.370106 3.620679 2.360342 3.013545 27 C 6.427485 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140417 30 C 6.923299 2.343832 3.605760 4.796888 4.701960 31 C 5.609938 1.357046 4.059773 3.683189 3.673743 32 H 8.040553 6.914118 6.821199 4.791936 3.126520 33 H 6.811642 3.416791 5.066242 4.309485 2.133410 34 H 4.120413 4.772779 5.744830 0.977179 3.236970 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453749 7.245143 10.610543 6.050306 6.880823 37 H 4.423548 8.705995 11.364859 6.574037 7.288945 38 H 6.769143 10.780661 12.684767 7.977866 8.784640 39 H 7.115257 9.734634 9.771611 5.798469 7.453862 40 H 4.919223 7.364957 7.985761 3.632896 5.623131 41 H 6.569930 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590631 5.991024 6.107774 43 H 7.359314 2.554553 4.506071 5.763337 5.428321 44 H 4.184236 2.295578 6.143221 3.359158 2.073843 45 H 3.537519 3.824173 6.767019 2.722675 2.043850 46 H 4.194060 4.642667 5.468905 2.622216 5.180113 47 H 3.433960 4.388663 6.570147 3.939314 5.960976 48 H 4.592920 3.472677 4.882122 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443875 6.430863 0.000000 9 N 9.147748 11.234549 7.628360 0.000000 10 C 1.317518 1.358390 5.736864 9.918263 0.000000 11 C 2.200682 1.319373 5.664838 11.310468 2.087643 12 C 2.439518 3.602997 3.364774 10.018049 3.476899 13 C 3.301700 4.418566 2.967519 10.000757 4.296874 14 C 4.615062 5.900378 2.476533 10.045632 5.733449 15 C 5.743269 6.937716 3.180568 10.374643 6.788144 16 C 4.727993 6.441570 1.300600 8.885655 5.997661 17 C 6.066191 8.066668 2.302805 7.749472 7.378401 18 C 5.261694 7.380601 1.381654 6.857168 6.564636 19 C 8.223121 10.367823 6.488264 1.157375 9.079006 20 C 5.635084 7.868854 2.467387 5.383664 6.855786 21 C 6.538543 8.783913 3.729574 4.825820 7.713925 22 C 7.252835 9.497923 4.874484 3.505066 8.320342 23 C 7.172226 9.381737 5.086603 2.591389 8.148439 24 C 6.356326 8.528115 4.254213 3.505784 7.336706 25 C 5.535282 7.732938 2.876031 4.827176 6.649471 26 C 4.024820 4.375998 4.427237 11.338632 4.659353 27 C 4.397782 4.489365 5.188987 11.516498 4.785097 28 C 5.478904 5.063072 6.534932 12.831995 5.629657 29 C 6.168889 5.515432 7.205523 13.915000 6.300067 30 C 5.909807 5.419557 6.682267 13.777841 6.204790 31 C 4.904913 4.867872 5.356779 12.554332 5.432194 32 H 2.098250 2.150949 6.358902 9.621220 1.081043 33 H 3.229598 2.145821 6.159267 12.256641 3.146701 34 H 3.247292 5.034977 1.921899 8.151838 4.388983 35 H 5.092099 6.132454 3.316681 10.937181 6.148051 36 H 6.940866 8.961214 3.345228 7.701380 8.237569 37 H 6.909034 9.105220 4.065546 5.629590 8.107730 38 H 8.080409 10.303806 5.830704 3.487061 9.115048 39 H 6.612142 8.674762 4.894371 3.488426 7.473426 40 H 5.129804 7.225031 2.532080 5.640190 6.222711 41 H 4.192865 4.561592 4.940469 10.718501 4.593383 42 H 7.114366 6.239482 8.278165 14.917357 7.123267 43 H 6.703145 6.085410 7.437891 14.684244 6.970074 44 H 3.265674 3.955736 4.074306 10.945472 4.121023 45 H 2.526178 4.182536 2.756107 9.189937 3.750476 46 H 5.640562 6.967668 3.005576 9.657195 6.670423 47 H 6.641360 7.925727 3.474138 10.553541 7.747653 48 H 6.090950 6.952283 4.187139 11.338856 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390295 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462290 2.976794 2.526440 1.506924 2.481680 17 C 7.238820 4.809027 4.825399 3.916775 4.665148 18 C 6.685570 4.390992 4.275305 3.672912 4.351013 19 C 10.356995 8.948241 8.923164 8.919987 9.277810 20 C 7.390454 5.362307 5.285301 4.937235 5.489328 21 C 8.367582 6.395667 6.522423 6.143098 6.775309 22 C 9.239821 7.469644 7.586623 7.340316 7.892789 23 C 9.240818 7.658387 7.620764 7.538756 7.942777 24 C 8.365749 6.821841 6.596691 6.599957 6.885959 25 C 7.398128 5.630736 5.345488 5.240336 5.575141 26 C 3.312821 2.515548 1.525465 2.537308 2.998126 27 C 3.737120 3.583752 2.536301 3.621044 3.662778 28 C 4.395157 4.718871 3.806042 4.763717 4.652212 29 C 4.696283 5.076328 4.348339 5.118546 5.092275 30 C 4.360248 4.386168 3.844252 4.417104 4.634694 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222014 6.637349 7.638461 33 H 1.080377 2.860912 3.596841 4.875084 5.921844 34 H 4.398280 2.663169 1.930602 2.483082 3.078373 35 H 4.910995 2.738475 2.163866 1.091745 2.153379 36 H 8.161821 5.770162 5.884923 4.952566 5.661684 37 H 8.608446 6.547839 6.811028 6.305418 7.047641 38 H 10.071901 8.327700 8.545699 8.269217 8.869936 39 H 8.615400 7.278349 6.938642 7.076338 7.229033 40 H 6.857484 5.149415 4.634133 4.619148 4.804612 41 H 4.031754 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123266 5.431144 6.168451 6.055147 43 H 5.001496 5.062517 4.689727 5.088633 5.345507 44 H 2.721182 1.089682 2.184855 2.813648 4.225613 45 H 3.297899 1.089290 2.176761 2.737406 4.183101 46 H 6.078121 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363597 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473583 4.226289 0.000000 21 C 4.717632 3.027199 2.500960 3.716560 1.399087 22 C 5.973099 4.402261 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869697 6.254480 5.762256 10.289556 6.767928 27 C 4.877448 7.243603 6.562391 10.531967 7.378781 28 C 6.126999 8.530918 7.911048 11.867728 8.756123 29 C 6.576007 8.989272 8.554289 12.911493 9.549887 30 C 5.870042 8.218758 7.962997 12.723878 9.093441 31 C 4.531299 6.861284 6.611913 11.480058 7.764792 32 H 6.783698 7.981236 7.079291 8.876217 7.159744 33 H 5.740073 7.647950 7.230400 11.273083 8.084906 34 H 2.442189 4.191642 3.177042 7.095482 3.782116 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742075 2.723901 4.581660 2.158266 38 H 6.858928 5.066280 4.644224 2.672822 3.401479 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686751 4.590302 2.148011 41 H 4.899968 7.146119 6.291424 9.776880 6.921492 42 H 7.639190 10.054556 9.629838 13.929525 10.619715 43 H 6.510719 8.774867 8.659406 13.612241 9.864807 44 H 3.388143 5.161111 5.010929 9.859671 6.123439 45 H 2.569080 3.955580 3.546956 8.106601 4.479218 46 H 2.769365 4.791854 4.198419 8.597317 5.102285 47 H 2.685190 4.464858 4.392066 9.447375 5.587824 48 H 3.436919 5.698826 5.407265 10.257771 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032412 9.071565 9.026777 7.926122 6.719313 27 C 8.703322 9.610430 9.367392 8.153328 7.070780 28 C 10.083429 10.991882 10.726396 9.491410 8.431880 29 C 10.839675 11.847083 11.707862 10.528278 9.388225 30 C 10.316896 11.423180 11.445985 10.361335 9.133640 31 C 8.963299 10.092326 10.174551 9.141117 7.882808 32 H 7.927671 8.366043 8.089279 7.331441 6.835833 33 H 9.088182 10.046041 10.105975 9.215045 8.166675 34 H 5.106409 5.996905 5.840254 4.727597 3.540164 35 H 6.797108 8.065536 8.393976 7.543048 6.170793 36 H 2.929195 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131789 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264951 9.057814 8.683162 7.416196 6.434544 42 H 11.916411 12.913091 12.745509 11.545508 10.426893 43 H 11.040933 12.199300 12.305703 11.267753 10.007573 44 H 7.077501 8.229755 8.540679 7.772430 6.543837 45 H 5.410126 6.503498 6.798491 6.086570 4.905012 46 H 6.455407 7.445004 7.325274 6.172153 4.940566 47 H 6.782292 7.941022 8.096716 7.135060 5.821116 48 H 7.837364 8.942389 8.944925 7.837941 6.554824 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628197 5.615837 6.433770 7.194023 7.204630 33 H 3.163566 3.684463 4.089111 4.080286 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636223 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308988 8.319234 9.601309 10.029616 9.215259 37 H 8.331963 9.143320 10.509157 11.151461 10.504535 38 H 10.046889 10.631488 12.014678 12.839837 12.369453 39 H 8.150187 8.193476 9.479084 10.608552 10.582968 40 H 5.905604 6.140456 7.479535 8.485600 8.323458 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987086 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319658 3.649156 4.728182 5.434026 5.217846 47 H 4.008034 4.724403 5.634195 5.957530 5.405627 48 H 2.672064 3.194739 3.927613 4.237056 3.851070 31 32 33 34 35 31 C 0.000000 32 H 6.469355 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019564 4.977573 0.000000 35 H 2.827616 7.126664 4.781730 3.484904 0.000000 36 H 7.860474 8.791805 8.575381 5.232224 5.211303 37 H 9.129075 8.388794 9.262198 5.634239 6.806500 38 H 11.023196 9.118668 10.880957 7.019131 8.931715 39 H 9.438505 7.378117 9.491128 5.013368 8.081847 40 H 7.131153 6.475469 7.588341 2.757637 5.632769 41 H 3.363394 5.280723 4.246643 3.182434 4.521078 42 H 3.383813 7.972762 4.844646 6.933305 6.052139 43 H 2.132467 7.990588 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679484 3.644376 2.562174 45 H 4.098630 4.601347 3.784794 2.558901 3.028502 46 H 4.242480 7.413632 6.256974 2.654894 3.060090 47 H 4.429261 8.595241 6.840407 3.883507 2.514430 48 H 3.070034 7.888280 5.749638 3.755764 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.708636 2.456095 0.000000 39 H 6.282629 4.951592 4.297981 0.000000 40 H 4.744292 4.292190 4.950894 2.470333 0.000000 41 H 8.222069 8.816227 10.101228 7.353705 5.458256 42 H 11.090894 12.233725 13.911028 11.584797 9.504024 43 H 9.722474 11.144733 13.113689 11.542242 9.239799 44 H 6.056779 7.088067 9.033724 8.287221 6.107844 45 H 4.864056 5.513219 7.319433 6.656458 4.598513 46 H 5.799449 6.885691 8.469036 6.399367 4.061718 47 H 5.351859 6.962871 8.869225 7.554711 5.163839 48 H 6.692001 8.110932 9.929670 8.105597 5.719780 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973426 4.512976 0.000000 45 H 4.571468 7.186706 6.069029 1.770219 0.000000 46 H 3.490841 6.387823 6.051262 4.763355 4.411027 47 H 4.893583 6.870729 5.983909 4.909988 4.828806 48 H 3.557777 5.132190 4.545766 4.418210 4.744739 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724508 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598555192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3116 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2415 1734. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000657 0.000000241 2 9 0.000000374 0.000001042 0.000000604 3 9 -0.000000295 0.000000440 -0.000000040 4 8 -0.000000108 -0.000000015 -0.000000098 5 7 0.000000780 -0.000000052 0.000000281 6 7 0.000000572 -0.000000529 0.000000291 7 7 0.000000925 -0.000000427 0.000000351 8 7 -0.000000208 0.000000034 -0.000000148 9 7 -0.000000481 -0.000002037 -0.000001077 10 6 0.000000899 -0.000000786 0.000000416 11 6 0.000000719 -0.000000160 0.000000608 12 6 0.000000505 0.000000224 0.000000373 13 6 0.000000029 0.000000254 0.000000179 14 6 -0.000000160 0.000000638 0.000000108 15 6 -0.000000564 0.000000791 -0.000000081 16 6 -0.000000085 0.000000371 0.000000057 17 6 -0.000000104 0.000000226 0.000000013 18 6 -0.000000188 -0.000000096 -0.000000149 19 6 -0.000000449 -0.000001687 -0.000000923 20 6 -0.000000230 -0.000000511 -0.000000325 21 6 -0.000000122 -0.000000669 -0.000000329 22 6 -0.000000185 -0.000001062 -0.000000522 23 6 -0.000000341 -0.000001309 -0.000000735 24 6 -0.000000479 -0.000001143 -0.000000720 25 6 -0.000000406 -0.000000745 -0.000000553 26 6 0.000000021 0.000000571 0.000000213 27 6 -0.000000099 0.000000386 0.000000053 28 6 -0.000000144 0.000000603 0.000000106 29 6 -0.000000011 0.000000950 0.000000357 30 6 0.000000179 0.000001089 0.000000533 31 6 0.000000124 0.000000944 0.000000449 32 1 0.000000942 -0.000001050 0.000000246 33 1 0.000000918 0.000000192 0.000000696 34 1 -0.000000163 -0.000000125 -0.000000155 35 1 -0.000000005 0.000000889 0.000000323 36 1 -0.000000061 0.000000198 0.000000026 37 1 0.000000041 -0.000000517 -0.000000174 38 1 -0.000000088 -0.000001203 -0.000000501 39 1 -0.000000630 -0.000001305 -0.000000896 40 1 -0.000000507 -0.000000607 -0.000000563 41 1 -0.000000248 0.000000118 -0.000000121 42 1 -0.000000008 0.000001095 0.000000396 43 1 0.000000290 0.000001372 0.000000705 44 1 0.000000598 0.000000425 0.000000561 45 1 0.000000459 0.000000026 0.000000339 46 1 -0.000000689 0.000000533 -0.000000272 47 1 -0.000000690 0.000000991 -0.000000107 48 1 -0.000000574 0.000000978 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.59D-11 DEPred=-2.64D-12 R= 6.03D+00 Trust test= 6.03D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.51662371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44425816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 -0.00000 -0.00000 3.27808 R2 3.24740 -0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54391 0.00000 0.00000 -0.00000 -0.00000 2.54391 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65900 R6 1.84660 -0.00000 0.00000 0.00000 0.00000 1.84660 R7 2.55581 -0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56699 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 0.00000 0.00000 2.45778 R14 2.61095 0.00000 0.00000 -0.00000 -0.00000 2.61095 R15 2.18712 0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R18 2.93235 0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.95410 -0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 -0.00000 -0.00000 2.90101 R24 2.84767 0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 0.00000 0.00000 2.06331 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 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R31 2.78467 0.00000 0.00000 0.00000 0.00000 2.78467 R32 2.70989 -0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R34 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 -0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R44 2.63185 0.00000 0.00000 0.00000 0.00000 2.63185 R45 2.61472 0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R47 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61189 -0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.941055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977880 7.926458 6.673224 2 9 0 -1.990519 10.818667 2.821744 3 9 0 2.366507 9.377850 -0.055827 4 8 0 1.084620 8.418807 4.468703 5 7 0 1.126003 11.196786 5.089688 6 7 0 2.141810 10.917948 5.937964 7 7 0 2.704277 12.620385 4.567927 8 7 0 -0.492099 7.381576 6.489918 9 7 0 3.768870 4.254730 11.990722 10 6 0 3.060078 11.794872 5.586337 11 6 0 1.482621 12.211049 4.283769 12 6 0 -0.101968 10.427934 5.115412 13 6 0 -0.055172 9.191399 4.179112 14 6 0 -1.350965 8.338839 4.373505 15 6 0 -1.368143 7.117329 3.443827 16 6 0 -1.477974 7.879395 5.803050 17 6 0 -2.193704 7.229008 8.033996 18 6 0 -0.874366 7.013052 7.765469 19 6 0 2.985226 4.722705 11.279091 20 6 0 0.121160 6.430270 8.682389 21 6 0 -0.114452 6.371716 10.060250 22 6 0 0.818144 5.810372 10.914301 23 6 0 2.013884 5.302214 10.397581 24 6 0 2.264529 5.362436 9.024164 25 6 0 1.322707 5.922955 8.178251 26 6 0 0.069152 9.649635 2.729421 27 6 0 1.178338 9.295799 1.965434 28 6 0 1.282416 9.735492 0.657638 29 6 0 0.319161 10.525739 0.057528 30 6 0 -0.792654 10.886014 0.808257 31 6 0 -0.894030 10.445746 2.114485 32 1 0 4.017865 11.846091 6.085010 33 1 0 0.829225 12.615800 3.524517 34 1 0 0.914569 7.975135 5.322586 35 1 0 -2.207737 8.973990 4.140199 36 1 0 -2.743954 7.003305 8.934629 37 1 0 -1.027587 6.782512 10.475268 38 1 0 0.628771 5.771064 11.980545 39 1 0 3.191923 4.968368 8.625167 40 1 0 1.511620 5.964355 7.112838 41 1 0 1.953742 8.678770 2.398053 42 1 0 0.439329 10.848495 -0.969365 43 1 0 -1.581466 11.502748 0.394719 44 1 0 -0.929566 11.081290 4.840429 45 1 0 -0.240758 10.104619 6.146313 46 1 0 -0.485583 6.499242 3.616793 47 1 0 -2.258740 6.512934 3.627402 48 1 0 -1.376592 7.427114 2.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916670 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648250 4.234180 4.799413 0.000000 5 N 5.481284 3.872886 5.596758 2.846840 0.000000 6 N 5.975018 5.176564 6.192569 3.085787 1.352474 7 N 7.664993 5.323199 5.657493 4.504041 2.188565 8 N 2.551392 5.245413 7.416436 2.765358 4.374326 9 N 9.342163 12.661990 13.165573 9.006970 10.139091 10 C 7.252784 5.839903 6.177139 4.068089 2.084469 11 C 6.630481 4.017330 5.257410 3.817552 1.343656 12 C 4.117648 2.996699 5.825612 2.421325 1.449037 13 C 4.045106 2.869846 4.882008 1.407084 2.499180 14 C 2.847036 2.994418 5.875213 2.438757 3.849175 15 C 3.697965 3.804503 5.595100 2.959774 5.056835 16 C 1.734685 4.217844 7.166020 2.939105 4.277226 17 C 1.718449 6.332022 9.531961 4.987419 5.952534 18 C 2.540095 6.337895 8.790233 4.084414 5.353961 19 C 8.187593 11.551862 12.269212 7.978400 9.147631 20 C 3.984893 7.619998 9.491377 4.757908 6.052841 21 C 4.699829 8.700056 10.840988 6.074024 7.037508 22 C 6.072426 9.922756 11.639074 6.958497 7.939417 23 C 6.758343 10.191163 11.225368 6.762269 7.981732 24 C 6.291580 9.292250 9.928756 5.611223 7.128533 25 C 4.977366 7.977319 8.990320 4.477355 6.114835 26 C 5.273264 2.370106 3.620679 2.360342 3.013548 27 C 6.427482 3.618570 2.346054 2.654102 3.657521 28 C 7.590124 4.070470 1.346178 4.036954 4.669359 29 C 7.835443 3.614045 2.349921 4.948086 5.140422 30 C 6.923295 2.343832 3.605760 4.796888 4.701965 31 C 5.609932 1.357046 4.059774 3.683189 3.673748 32 H 8.040519 6.914129 6.821222 4.791935 3.126520 33 H 6.811632 3.416801 5.066204 4.309462 2.133410 34 H 4.120406 4.772780 5.744829 0.977179 3.236971 35 H 2.847219 2.277793 6.220406 3.354961 4.117787 36 H 2.453750 7.245137 10.610541 6.050299 6.880800 37 H 4.423551 8.705987 11.364842 6.574018 7.288912 38 H 6.769144 10.780659 12.684750 7.977852 8.784623 39 H 7.115255 9.734651 9.771617 5.798487 7.453914 40 H 4.919220 7.364972 7.985771 3.632921 5.623182 41 H 6.569928 4.507313 2.584688 2.260652 3.777626 42 H 8.867061 4.503062 2.590630 5.991024 6.107778 43 H 7.359310 2.554553 4.506071 5.763337 5.428327 44 H 4.184219 2.295578 6.143218 3.359157 2.073844 45 H 3.537493 3.824171 6.767020 2.722675 2.043849 46 H 4.194074 4.642669 5.468907 2.622217 5.180111 47 H 3.433983 4.388663 6.570147 3.939314 5.960975 48 H 4.592933 3.472679 4.882122 3.366123 5.265086 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443879 6.430863 0.000000 9 N 9.147770 11.234564 7.628359 0.000000 10 C 1.317518 1.358390 5.736864 9.918280 0.000000 11 C 2.200682 1.319373 5.664841 11.310485 2.087643 12 C 2.439517 3.602998 3.364784 10.018071 3.476899 13 C 3.301705 4.418561 2.967522 10.000762 4.296875 14 C 4.615064 5.900375 2.476532 10.045629 5.733448 15 C 5.743273 6.937710 3.180558 10.374622 6.788143 16 C 4.727985 6.441563 1.300600 8.885654 5.997653 17 C 6.066161 8.066647 2.302805 7.749472 7.378372 18 C 5.261682 7.380592 1.381654 6.857167 6.564622 19 C 8.223140 10.367835 6.488264 1.157375 9.079020 20 C 5.635082 7.868851 2.467387 5.383664 6.855781 21 C 6.538516 8.783890 3.729572 4.825821 7.713895 22 C 7.252817 9.497907 4.874483 3.505066 8.320319 23 C 7.172240 9.381745 5.086602 2.591389 8.148448 24 C 6.356368 8.528145 4.254213 3.505784 7.336743 25 C 5.535320 7.732964 2.876032 4.827176 6.649503 26 C 4.024832 4.375997 4.427238 11.338634 4.659361 27 C 4.397799 4.489358 5.188986 11.516495 4.785107 28 C 5.478923 5.063068 6.534930 12.831991 5.629671 29 C 6.168906 5.515435 7.205523 13.914998 6.300083 30 C 5.909821 5.419566 6.682268 13.777843 6.204806 31 C 4.904924 4.867879 5.356781 12.554337 5.432206 32 H 2.098250 2.150949 6.358901 9.621237 1.081043 33 H 3.229598 2.145820 6.159270 12.256657 3.146701 34 H 3.247300 5.034969 1.921898 8.151839 4.388982 35 H 5.092101 6.132457 3.316682 10.937183 6.148054 36 H 6.940830 8.961188 3.345228 7.701379 8.237533 37 H 6.908983 9.105177 4.065543 5.629590 8.107676 38 H 8.080377 10.303777 5.830702 3.487061 9.115011 39 H 6.612209 8.674812 4.894372 3.488425 7.473489 40 H 5.129869 7.225077 2.532081 5.640190 6.222770 41 H 4.192882 4.561578 4.940467 10.718495 4.593390 42 H 7.114384 6.239487 8.278164 14.917354 7.123284 43 H 6.703158 6.085423 7.437892 14.684248 6.970090 44 H 3.265671 3.955740 4.074319 10.945497 4.121023 45 H 2.526171 4.182536 2.756121 9.189964 3.750472 46 H 5.640566 6.967658 3.005562 9.657168 6.670420 47 H 6.641361 7.925723 3.474127 10.553516 7.747652 48 H 6.090956 6.952279 4.187130 11.338835 6.994987 11 12 13 14 15 11 C 0.000000 12 C 2.526272 0.000000 13 C 3.390287 1.551730 0.000000 14 C 4.799091 2.544551 1.563242 0.000000 15 C 5.897316 3.918864 2.562479 1.535149 0.000000 16 C 5.462286 2.976792 2.526439 1.506924 2.481681 17 C 7.238805 4.809015 4.825394 3.916775 4.665155 18 C 6.685566 4.390993 4.275304 3.672911 4.351008 19 C 10.357010 8.948260 8.923169 8.919984 9.277791 20 C 7.390456 5.362316 5.285303 4.937233 5.489317 21 C 8.367568 6.395662 6.522416 6.143095 6.775303 22 C 9.239814 7.469646 7.586619 7.340313 7.892779 23 C 9.240830 7.658404 7.620768 7.538753 7.942760 24 C 8.365777 6.821872 6.596704 6.599955 6.885936 25 C 7.398154 5.630766 5.345501 5.240335 5.575120 26 C 3.312814 2.515548 1.525465 2.537308 2.998126 27 C 3.737104 3.583752 2.536301 3.621044 3.662778 28 C 4.395144 4.718871 3.806042 4.763717 4.652213 29 C 4.696278 5.076328 4.348339 5.118546 5.092276 30 C 4.360250 4.386168 3.844251 4.417104 4.634696 31 C 3.670225 3.103746 2.557294 3.122662 3.615286 32 H 3.131313 4.463666 5.222017 6.637349 7.638462 33 H 1.080376 2.860913 3.596829 4.875080 5.921834 34 H 4.398272 2.663174 1.930603 2.483079 3.078366 35 H 4.910998 2.738477 2.163866 1.091745 2.153379 36 H 8.161803 5.770147 5.884916 4.952567 5.661692 37 H 8.608416 6.547819 6.811014 6.305414 7.047641 38 H 10.071883 8.327694 8.545690 8.269213 8.869929 39 H 8.615444 7.278391 6.938661 7.076337 7.229005 40 H 6.857526 5.149459 4.634156 4.619147 4.804584 41 H 4.031734 3.830087 2.733258 3.865108 3.816629 42 H 5.526340 6.123266 5.431144 6.168451 6.055148 43 H 5.001503 5.062517 4.689727 5.088633 5.345509 44 H 2.721189 1.089682 2.184855 2.813651 4.225616 45 H 3.297901 1.089290 2.176761 2.737405 4.183099 46 H 6.078110 4.222279 2.783732 2.169244 1.091266 47 H 6.848146 4.710951 3.512017 2.171325 1.091859 48 H 5.883794 4.244582 2.834235 2.176323 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717631 3.027201 2.500960 3.716560 1.399087 22 C 5.973098 4.402263 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933596 3.763178 2.452215 2.418907 25 C 4.160895 3.753896 2.487133 3.717497 1.398299 26 C 3.869696 6.254476 5.762254 10.289558 6.767928 27 C 4.877448 7.243600 6.562388 10.531964 7.378779 28 C 6.126999 8.530916 7.911045 11.867723 8.756120 29 C 6.576006 8.989270 8.554287 12.911491 9.549885 30 C 5.870041 8.218755 7.962996 12.723881 9.093441 31 C 4.531298 6.861280 6.611913 11.480062 7.764794 32 H 6.783688 7.981203 7.079274 8.876230 7.159735 33 H 5.740071 7.647943 7.230400 11.273097 8.084911 34 H 2.442186 4.191636 3.177038 7.095483 3.782113 35 H 2.120322 4.266944 4.331944 9.798167 5.703136 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820334 2.742080 2.723901 4.581660 2.158265 38 H 6.858927 5.066283 4.644225 2.672822 3.401478 39 H 6.184364 5.870687 4.631903 2.673273 3.401474 40 H 3.784256 4.022103 2.686749 4.590302 2.148010 41 H 4.899968 7.146116 6.291420 9.776873 6.921488 42 H 7.639190 10.054554 9.629836 13.929522 10.619713 43 H 6.510718 8.774864 8.659406 13.612245 9.864808 44 H 3.388145 5.161104 5.010934 9.859694 6.123452 45 H 2.569077 3.955564 3.546958 8.106626 4.479230 46 H 2.769365 4.791859 4.198412 8.597291 5.102270 47 H 2.685192 4.464869 4.392062 9.447352 5.587813 48 H 3.436920 5.698832 5.407260 10.257751 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398220 0.000000 24 C 2.784183 2.421837 1.397399 0.000000 25 C 2.410132 2.784462 2.405924 1.384478 0.000000 26 C 8.032405 9.071560 9.026779 7.926131 6.719322 27 C 8.703312 9.610420 9.367388 8.153333 7.070786 28 C 10.083419 10.991872 10.726392 9.491413 8.431884 29 C 10.839667 11.847076 11.707861 10.528282 9.388230 30 C 10.316891 11.423176 11.445987 10.361343 9.133648 31 C 8.963294 10.092323 10.174555 9.141127 7.882818 32 H 7.927633 8.366013 8.089285 7.331480 6.835867 33 H 9.088175 10.046038 10.105987 9.215070 8.166697 34 H 5.106398 5.996897 5.840254 4.727607 3.540175 35 H 6.797108 8.065537 8.393977 7.543050 6.170795 36 H 2.929199 4.246261 5.260320 5.271183 4.275160 37 H 1.083886 2.131790 3.383470 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264938 9.057802 8.683156 7.416199 6.434548 42 H 11.916403 12.913083 12.745506 11.545511 10.426897 43 H 11.040929 12.199298 12.305707 11.267761 10.007581 44 H 7.077502 8.229762 8.540700 7.772462 6.543868 45 H 5.410123 6.503502 6.798513 6.086607 4.905049 46 H 6.455396 7.444989 7.325250 6.172123 4.940538 47 H 6.782290 7.941014 8.096696 7.135030 5.821088 48 H 7.837358 8.942379 8.944907 7.837918 6.554804 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628209 5.615853 6.433791 7.194045 7.204649 33 H 3.163547 3.684431 4.089077 4.080262 3.605651 34 H 3.200498 3.617209 4.999590 5.880555 5.636222 35 H 2.762429 4.037162 4.988916 5.045924 4.093915 36 H 7.308983 8.319230 9.601306 10.029613 9.215255 37 H 8.331949 9.143304 10.509142 11.151448 10.504525 38 H 10.046879 10.631474 12.014664 12.839826 12.369446 39 H 8.150202 8.193487 9.479093 10.608562 10.582981 40 H 5.905620 6.140470 7.479546 8.485611 8.323470 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739239 3.987084 4.919327 4.974344 4.039219 45 H 3.460954 4.488627 5.708052 6.128960 5.423099 46 H 3.319659 3.649158 4.728185 5.434028 5.217849 47 H 4.008034 4.724403 5.634195 5.957531 5.405628 48 H 2.672063 3.194739 3.927613 4.237057 3.851072 31 32 33 34 35 31 C 0.000000 32 H 6.469369 0.000000 33 H 3.109169 4.161250 0.000000 34 H 4.434734 5.019566 4.977561 0.000000 35 H 2.827616 7.126666 4.781735 3.484903 0.000000 36 H 7.860469 8.791763 8.575373 5.232217 5.211304 37 H 9.129064 8.388730 9.262178 5.634222 6.806499 38 H 11.023190 9.118621 10.880947 7.019119 8.931715 39 H 9.438520 7.378188 9.491164 5.013385 8.081849 40 H 7.131168 6.475532 7.588375 2.757664 5.632771 41 H 3.363395 5.280737 4.246607 3.182433 4.521078 42 H 3.383813 7.972787 4.844622 6.933304 6.052138 43 H 2.132467 7.990607 4.104382 6.554245 4.562396 44 H 2.799276 5.158582 2.679495 3.644381 2.562178 45 H 4.098629 4.601342 3.784800 2.558908 3.028501 46 H 4.242482 7.413631 6.256958 2.654885 3.060090 47 H 4.429262 8.595241 6.840401 3.883500 2.514430 48 H 3.070035 7.888285 5.749625 3.755756 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.316945 0.000000 38 H 4.708640 2.456096 0.000000 39 H 6.282625 4.951592 4.297980 0.000000 40 H 4.744286 4.292190 4.950895 2.470333 0.000000 41 H 8.222066 8.816208 10.101211 7.353715 5.458271 42 H 11.090892 12.233712 13.911016 11.584806 9.504033 43 H 9.722470 11.144725 13.113684 11.542255 9.239811 44 H 6.056768 7.088054 9.033724 8.287263 6.107885 45 H 4.864036 5.513198 7.319429 6.656507 4.598564 46 H 5.799457 6.885687 8.469024 6.399331 4.061681 47 H 5.351874 6.962879 8.869222 7.554672 5.163799 48 H 6.692009 8.110931 9.929662 8.105569 5.719754 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524358 0.000000 44 H 4.477809 5.973423 4.512975 0.000000 45 H 4.571469 7.186706 6.069027 1.770219 0.000000 46 H 3.490842 6.387826 6.051264 4.763357 4.411026 47 H 4.893582 6.870730 5.983910 4.909991 4.828805 48 H 3.557775 5.132191 4.545768 4.418212 4.744737 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4600259451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 0.000000616 0.000000206 2 9 0.000000275 0.000001118 0.000000682 3 9 -0.000000263 0.000000413 -0.000000075 4 8 -0.000000106 -0.000000046 -0.000000165 5 7 0.000000348 -0.000000561 0.000000713 6 7 0.000000977 -0.000000761 0.000000148 7 7 0.000001162 -0.000000636 0.000000873 8 7 -0.000000295 0.000000192 -0.000000135 9 7 -0.000000319 -0.000002094 -0.000000914 10 6 0.000000691 -0.000000333 -0.000000090 11 6 0.000001088 0.000000267 0.000000462 12 6 0.000000382 0.000000209 0.000000361 13 6 -0.000000013 0.000000198 0.000000165 14 6 -0.000000077 0.000000823 0.000000080 15 6 -0.000000637 0.000000737 -0.000000110 16 6 0.000000113 0.000000279 0.000000081 17 6 0.000000031 0.000000104 -0.000000021 18 6 -0.000000198 -0.000000114 0.000000010 19 6 -0.000000824 -0.000001496 -0.000001276 20 6 -0.000000273 -0.000000469 -0.000000529 21 6 -0.000000108 -0.000000782 -0.000000239 22 6 -0.000000131 -0.000001162 -0.000000521 23 6 -0.000000190 -0.000001378 -0.000000610 24 6 -0.000000455 -0.000001083 -0.000000580 25 6 -0.000000417 -0.000000652 -0.000000538 26 6 0.000000103 0.000000569 0.000000193 27 6 -0.000000201 0.000000399 0.000000086 28 6 -0.000000227 0.000000635 0.000000124 29 6 0.000000065 0.000000915 0.000000358 30 6 0.000000135 0.000001140 0.000000531 31 6 0.000000315 0.000000833 0.000000365 32 1 0.000000829 -0.000001137 0.000000201 33 1 0.000000731 0.000000278 0.000000601 34 1 -0.000000158 -0.000000132 -0.000000110 35 1 0.000000020 0.000000895 0.000000348 36 1 -0.000000106 0.000000182 0.000000029 37 1 -0.000000014 -0.000000580 -0.000000170 38 1 -0.000000134 -0.000001248 -0.000000560 39 1 -0.000000609 -0.000001216 -0.000000906 40 1 -0.000000465 -0.000000563 -0.000000543 41 1 -0.000000266 0.000000103 -0.000000134 42 1 -0.000000006 0.000001104 0.000000391 43 1 0.000000288 0.000001405 0.000000710 44 1 0.000000618 0.000000440 0.000000562 45 1 0.000000429 0.000000063 0.000000332 46 1 -0.000000677 0.000000543 -0.000000260 47 1 -0.000000674 0.000001009 -0.000000103 48 1 -0.000000581 0.000000977 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000128 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= 3.87D-11 DEPred=-9.94D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.12819821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17542 0.82458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 -0.00000 -0.00000 -0.00000 -0.00000 3.24740 R3 2.56444 0.00000 0.00000 -0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 -0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 -0.00000 0.00000 2.65900 R6 1.84660 0.00000 -0.00000 0.00000 -0.00000 1.84660 R7 2.55581 0.00000 -0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 0.00000 0.00000 -0.00000 0.00000 2.53914 R9 2.73828 0.00000 -0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56699 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R12 2.49325 0.00000 0.00000 -0.00000 0.00000 2.49325 R13 2.45778 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-0.00000 0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 -0.00000 -0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D112 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.319461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926441 6.673217 2 9 0 -1.990512 10.818677 2.821753 3 9 0 2.366500 9.377844 -0.055833 4 8 0 1.084619 8.418795 4.468697 5 7 0 1.126013 11.196778 5.089685 6 7 0 2.141832 10.917928 5.937943 7 7 0 2.704279 12.620387 4.567924 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768872 4.254753 11.990735 10 6 0 3.060094 11.794859 5.586316 11 6 0 1.482619 12.211054 4.283777 12 6 0 -0.101958 10.427927 5.115415 13 6 0 -0.055170 9.191394 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368154 7.117334 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193710 7.228991 8.033989 18 6 0 -0.874369 7.013047 7.765468 19 6 0 2.985227 4.722723 11.279101 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114466 6.371697 10.060249 22 6 0 0.818131 5.810359 10.914302 23 6 0 2.013884 5.302225 10.397588 24 6 0 2.264541 5.362466 9.024174 25 6 0 1.322717 5.922979 8.178258 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178335 9.295794 1.965430 28 6 0 1.282412 9.735489 0.657636 29 6 0 0.319159 10.525743 0.057530 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894027 10.445752 2.114490 32 1 0 4.017888 11.846071 6.084977 33 1 0 0.829212 12.615816 3.524540 34 1 0 0.914570 7.975127 5.322582 35 1 0 -2.207736 8.973998 4.140204 36 1 0 -2.743962 7.003282 8.934620 37 1 0 -1.027611 6.782474 10.475263 38 1 0 0.628749 5.771037 11.980544 39 1 0 3.191945 4.968417 8.625181 40 1 0 1.511640 5.964392 7.112848 41 1 0 1.953737 8.678760 2.398046 42 1 0 0.439326 10.848501 -0.969363 43 1 0 -1.581462 11.502761 0.394728 44 1 0 -0.929555 11.081285 4.840438 45 1 0 -0.240743 10.104609 6.146315 46 1 0 -0.485597 6.499242 3.616785 47 1 0 -2.258754 6.512943 3.627400 48 1 0 -1.376606 7.427123 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481301 3.872881 5.596757 2.846845 0.000000 6 N 5.975042 5.176558 6.192551 3.085782 1.352474 7 N 7.665010 5.323188 5.657501 4.504056 2.188566 8 N 2.551392 5.245411 7.416438 2.765358 4.374323 9 N 9.342164 12.661983 13.165580 9.006971 10.139077 10 C 7.252807 5.839894 6.177126 4.068093 2.084469 11 C 6.630492 4.017321 5.257427 3.817568 1.343656 12 C 4.117662 2.996699 5.825612 2.421326 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697954 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277230 17 C 1.718449 6.332025 9.531963 4.987423 5.952547 18 C 2.540095 6.337895 8.790236 4.084417 5.353965 19 C 8.187594 11.551856 12.269218 7.978400 9.147619 20 C 3.984893 7.619996 9.491381 4.757910 6.052839 21 C 4.699828 8.700058 10.840998 6.074033 7.037521 22 C 6.072425 9.922755 11.639084 6.958505 7.939424 23 C 6.758344 10.191158 11.225374 6.762270 7.981722 24 C 6.291582 9.292241 9.928756 5.611215 7.128509 25 C 4.977368 7.977311 8.990319 4.477347 6.114812 26 C 5.273268 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140418 30 C 6.923298 2.343832 3.605760 4.796888 4.701960 31 C 5.609936 1.357046 4.059773 3.683189 3.673743 32 H 8.040546 6.914119 6.821201 4.791936 3.126520 33 H 6.811637 3.416791 5.066240 4.309483 2.133410 34 H 4.120411 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453750 7.245141 10.610542 6.050304 6.880817 37 H 4.423549 8.705994 11.364855 6.574033 7.288939 38 H 6.769143 10.780661 12.684763 7.977863 8.784639 39 H 7.115256 9.734638 9.771613 5.798474 7.453877 40 H 4.919222 7.364960 7.985764 3.632902 5.623144 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590630 5.991024 6.107774 43 H 7.359313 2.554553 4.506071 5.763337 5.428321 44 H 4.184230 2.295578 6.143221 3.359158 2.073843 45 H 3.537512 3.824173 6.767019 2.722675 2.043850 46 H 4.194064 4.642668 5.468905 2.622216 5.180113 47 H 3.433967 4.388663 6.570147 3.939314 5.960976 48 H 4.592924 3.472678 4.882123 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430865 0.000000 9 N 9.147757 11.234558 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918273 0.000000 11 C 2.200682 1.319373 5.664841 11.310476 2.087643 12 C 2.439518 3.602997 3.364777 10.018055 3.476899 13 C 3.301701 4.418566 2.967520 10.000759 4.296874 14 C 4.615063 5.900378 2.476533 10.045631 5.733449 15 C 5.743270 6.937716 3.180566 10.374637 6.788144 16 C 4.727992 6.441569 1.300600 8.885655 5.997660 17 C 6.066185 8.066663 2.302805 7.749472 7.378395 18 C 5.261693 7.380601 1.381654 6.857168 6.564635 19 C 8.223130 10.367831 6.488264 1.157375 9.079015 20 C 5.635086 7.868856 2.467387 5.383664 6.855789 21 C 6.538540 8.783910 3.729573 4.825820 7.713922 22 C 7.252834 9.497923 4.874484 3.505066 8.320341 23 C 7.172233 9.381743 5.086603 2.591389 8.148446 24 C 6.356339 8.528127 4.254213 3.505784 7.336719 25 C 5.535294 7.732948 2.876031 4.827176 6.649482 26 C 4.024821 4.375998 4.427237 11.338633 4.659354 27 C 4.397784 4.489365 5.188987 11.516497 4.785098 28 C 5.478906 5.063072 6.534932 12.831995 5.629658 29 C 6.168890 5.515432 7.205523 13.915000 6.300069 30 C 5.909809 5.419558 6.682267 13.777842 6.204792 31 C 4.904914 4.867872 5.356780 12.554334 5.432195 32 H 2.098250 2.150949 6.358905 9.621231 1.081043 33 H 3.229598 2.145820 6.159269 12.256648 3.146701 34 H 3.247295 5.034979 1.921899 8.151839 4.388985 35 H 5.092099 6.132454 3.316681 10.937182 6.148052 36 H 6.940858 8.961207 3.345228 7.701380 8.237561 37 H 6.909026 9.105212 4.065545 5.629590 8.107721 38 H 8.080405 10.303803 5.830703 3.487061 9.115044 39 H 6.612161 8.674779 4.894371 3.488425 7.473446 40 H 5.129821 7.225045 2.532080 5.640190 6.222728 41 H 4.192866 4.561591 4.940469 10.718500 4.593383 42 H 7.114367 6.239483 8.278165 14.917356 7.123268 43 H 6.703147 6.085411 7.437891 14.684245 6.970075 44 H 3.265674 3.955736 4.074309 10.945479 4.121023 45 H 2.526178 4.182536 2.756111 9.189944 3.750476 46 H 5.640563 6.967668 3.005572 9.657188 6.670423 47 H 6.641360 7.925727 3.474135 10.553534 7.747654 48 H 6.090951 6.952283 4.187137 11.338850 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976793 2.526440 1.506924 2.481680 17 C 7.238815 4.809023 4.825397 3.916775 4.665151 18 C 6.685570 4.390992 4.275305 3.672912 4.351012 19 C 10.357002 8.948246 8.923166 8.919986 9.277805 20 C 7.390456 5.362309 5.285302 4.937234 5.489325 21 C 8.367580 6.395666 6.522422 6.143097 6.775308 22 C 9.239822 7.469645 7.586623 7.340315 7.892786 23 C 9.240824 7.658392 7.620765 7.538755 7.942773 24 C 8.365759 6.821848 6.596694 6.599956 6.885953 25 C 7.398137 5.630743 5.345491 5.240336 5.575136 26 C 3.312821 2.515548 1.525465 2.537308 2.998126 27 C 3.737119 3.583752 2.536301 3.621044 3.662778 28 C 4.395157 4.718871 3.806042 4.763717 4.652213 29 C 4.696283 5.076328 4.348339 5.118546 5.092275 30 C 4.360249 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637350 7.638462 33 H 1.080376 2.860912 3.596841 4.875084 5.921844 34 H 4.398281 2.663171 1.930602 2.483081 3.078371 35 H 4.910995 2.738476 2.163866 1.091745 2.153379 36 H 8.161815 5.770157 5.884921 4.952567 5.661687 37 H 8.608440 6.547835 6.811025 6.305417 7.047641 38 H 10.071899 8.327699 8.545697 8.269216 8.869934 39 H 8.615414 7.278359 6.938647 7.076338 7.229026 40 H 6.857497 5.149425 4.634138 4.619147 4.804605 41 H 4.031753 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123266 5.431144 6.168451 6.055148 43 H 5.001497 5.062517 4.689727 5.088633 5.345508 44 H 2.721183 1.089682 2.184855 2.813648 4.225613 45 H 3.297899 1.089290 2.176761 2.737406 4.183100 46 H 6.078121 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877448 7.243603 6.562390 10.531966 7.378781 28 C 6.126999 8.530918 7.911048 11.867727 8.756122 29 C 6.576007 8.989271 8.554289 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783697 7.981230 7.079290 8.876227 7.159746 33 H 5.740072 7.647946 7.230400 11.273089 8.084908 34 H 2.442189 4.191641 3.177041 7.095483 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686750 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776878 6.921491 42 H 7.639190 10.054556 9.629838 13.929524 10.619715 43 H 6.510718 8.774866 8.659406 13.612242 9.864807 44 H 3.388142 5.161107 5.010929 9.859677 6.123442 45 H 2.569079 3.955575 3.546956 8.106607 4.479221 46 H 2.769365 4.791856 4.198418 8.597310 5.102281 47 H 2.685191 4.464862 4.392065 9.447368 5.587821 48 H 3.436920 5.698828 5.407264 10.257765 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071564 9.026778 7.926125 6.719315 27 C 8.703320 9.610428 9.367391 8.153329 7.070782 28 C 10.083427 10.991880 10.726395 9.491411 8.431881 29 C 10.839674 11.847081 11.707862 10.528279 9.388226 30 C 10.316895 11.423179 11.445986 10.361337 9.133642 31 C 8.963298 10.092326 10.174552 9.141120 7.882811 32 H 7.927668 8.366042 8.089287 7.331455 6.835846 33 H 9.088181 10.046042 10.105980 9.215054 8.166682 34 H 5.106407 5.996904 5.840255 4.727600 3.540166 35 H 6.797108 8.065537 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683160 7.416197 6.434545 42 H 11.916409 12.913089 12.745508 11.545509 10.426894 43 H 11.040932 12.199300 12.305704 11.267755 10.007575 44 H 7.077501 8.229757 8.540684 7.772438 6.543844 45 H 5.410125 6.503499 6.798497 6.086579 4.905021 46 H 6.455404 7.445001 7.325268 6.172146 4.940559 47 H 6.782291 7.941020 8.096711 7.135052 5.821109 48 H 7.837362 8.942387 8.944921 7.837935 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628198 5.615839 6.433772 7.194024 7.204631 33 H 3.163565 3.684461 4.089109 4.080284 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331960 9.143317 10.509154 11.151459 10.504533 38 H 10.046887 10.631485 12.014675 12.839835 12.369452 39 H 8.150191 8.193479 9.479086 10.608554 10.582971 40 H 5.905608 6.140459 7.479537 8.485602 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987085 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469356 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019566 4.977573 0.000000 35 H 2.827616 7.126665 4.781730 3.484904 0.000000 36 H 7.860473 8.791797 8.575376 5.232223 5.211303 37 H 9.129073 8.388784 9.262193 5.634236 6.806500 38 H 11.023195 9.118664 10.880956 7.019129 8.931715 39 H 9.438509 7.378139 9.491140 5.013372 8.081847 40 H 7.131156 6.475488 7.588352 2.757643 5.632770 41 H 3.363394 5.280724 4.246641 3.182433 4.521078 42 H 3.383813 7.972764 4.844644 6.933305 6.052139 43 H 2.132467 7.990589 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679484 3.644377 2.562174 45 H 4.098631 4.601347 3.784794 2.558902 3.028502 46 H 4.242481 7.413632 6.256973 2.654891 3.060090 47 H 4.429261 8.595242 6.840407 3.883505 2.514430 48 H 3.070035 7.888280 5.749638 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816223 10.101224 7.353708 5.458260 42 H 11.090893 12.233722 13.911025 11.584799 9.504026 43 H 9.722472 11.144732 13.113689 11.542245 9.239802 44 H 6.056774 7.088064 9.033724 8.287231 6.107854 45 H 4.864050 5.513215 7.319433 6.656470 4.598525 46 H 5.799452 6.885690 8.469033 6.399358 4.061709 47 H 5.351864 6.962873 8.869223 7.554701 5.163829 48 H 6.692003 8.110932 9.929668 8.105590 5.719773 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973425 4.512976 0.000000 45 H 4.571468 7.186706 6.069029 1.770219 0.000000 46 H 3.490841 6.387824 6.051262 4.763355 4.411027 47 H 4.893583 6.870730 5.983909 4.909988 4.828806 48 H 3.557777 5.132191 4.545767 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598280324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3559. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3559. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2977 2777. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 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 -0.000000035 0.000000650 0.000000211 2 9 0.000000336 0.000001072 0.000000631 3 9 -0.000000286 0.000000435 -0.000000054 4 8 -0.000000138 -0.000000039 -0.000000088 5 7 0.000000621 -0.000000176 0.000000466 6 7 0.000000638 -0.000000523 0.000000155 7 7 0.000001112 -0.000000380 0.000000512 8 7 -0.000000221 0.000000052 -0.000000163 9 7 -0.000000448 -0.000002051 -0.000001039 10 6 0.000000882 -0.000000749 0.000000347 11 6 0.000000713 -0.000000200 0.000000532 12 6 0.000000466 0.000000213 0.000000384 13 6 0.000000066 0.000000361 0.000000155 14 6 -0.000000148 0.000000622 0.000000125 15 6 -0.000000561 0.000000773 -0.000000099 16 6 -0.000000102 0.000000407 0.000000048 17 6 -0.000000059 0.000000186 -0.000000007 18 6 -0.000000219 -0.000000092 -0.000000059 19 6 -0.000000509 -0.000001652 -0.000000993 20 6 -0.000000228 -0.000000502 -0.000000398 21 6 -0.000000102 -0.000000710 -0.000000290 22 6 -0.000000140 -0.000001102 -0.000000525 23 6 -0.000000367 -0.000001299 -0.000000693 24 6 -0.000000484 -0.000001122 -0.000000701 25 6 -0.000000397 -0.000000731 -0.000000541 26 6 0.000000042 0.000000537 0.000000218 27 6 -0.000000162 0.000000404 0.000000079 28 6 -0.000000167 0.000000609 0.000000126 29 6 0.000000015 0.000000944 0.000000350 30 6 0.000000165 0.000001110 0.000000512 31 6 0.000000215 0.000000867 0.000000459 32 1 0.000000908 -0.000001054 0.000000224 33 1 0.000000870 0.000000224 0.000000649 34 1 -0.000000138 -0.000000119 -0.000000160 35 1 -0.000000007 0.000000887 0.000000330 36 1 -0.000000065 0.000000189 0.000000025 37 1 0.000000016 -0.000000515 -0.000000174 38 1 -0.000000095 -0.000001206 -0.000000533 39 1 -0.000000627 -0.000001292 -0.000000899 40 1 -0.000000504 -0.000000597 -0.000000563 41 1 -0.000000250 0.000000120 -0.000000131 42 1 -0.000000011 0.000001099 0.000000397 43 1 0.000000284 0.000001382 0.000000700 44 1 0.000000621 0.000000419 0.000000574 45 1 0.000000469 0.000000039 0.000000302 46 1 -0.000000703 0.000000540 -0.000000277 47 1 -0.000000690 0.000000994 -0.000000105 48 1 -0.000000576 0.000000976 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000016 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.96D-11 DEPred=-6.32D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00296 0.00322 0.00442 0.00744 Eigenvalues --- 0.00885 0.01044 0.01467 0.01603 0.01648 Eigenvalues --- 0.01823 0.01914 0.02083 0.02124 0.02128 Eigenvalues --- 0.02177 0.02191 0.02217 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02262 0.02266 0.02275 Eigenvalues --- 0.02297 0.02301 0.02317 0.02358 0.02492 Eigenvalues --- 0.02522 0.02559 0.03039 0.03281 0.04405 Eigenvalues --- 0.04753 0.04935 0.05246 0.05466 0.05555 Eigenvalues --- 0.05619 0.06025 0.06806 0.07058 0.07337 Eigenvalues --- 0.07360 0.08499 0.08537 0.09540 0.12727 Eigenvalues --- 0.15385 0.15844 0.15865 0.15996 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16016 0.16020 Eigenvalues --- 0.16034 0.16106 0.16321 0.17320 0.17736 Eigenvalues --- 0.18925 0.19585 0.21411 0.22030 0.22265 Eigenvalues --- 0.22885 0.23147 0.23333 0.23508 0.23779 Eigenvalues --- 0.24184 0.24574 0.24861 0.25003 0.25009 Eigenvalues --- 0.25283 0.25732 0.25848 0.26366 0.27273 Eigenvalues --- 0.28173 0.29548 0.29996 0.30327 0.31087 Eigenvalues --- 0.32642 0.33190 0.34089 0.34569 0.34698 Eigenvalues --- 0.34737 0.34904 0.34996 0.35153 0.35518 Eigenvalues --- 0.35537 0.35572 0.35600 0.35620 0.35779 Eigenvalues --- 0.35832 0.35966 0.36047 0.36297 0.36403 Eigenvalues --- 0.38759 0.40676 0.41009 0.42695 0.42789 Eigenvalues --- 0.43320 0.43698 0.46105 0.46209 0.46954 Eigenvalues --- 0.47150 0.47291 0.47563 0.47794 0.48016 Eigenvalues --- 0.48547 0.48757 0.50103 0.51851 0.52536 Eigenvalues --- 0.52748 0.53216 0.54055 0.56299 0.60058 Eigenvalues --- 0.65201 0.67248 1.31408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.56441428D-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= 2.44425816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 -0.00000 -0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 -0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 -0.00000 0.00000 -0.00000 -0.00000 2.55581 R8 2.53914 -0.00000 0.00000 -0.00000 -0.00000 2.53914 R9 2.73828 -0.00000 0.00000 -0.00000 -0.00000 2.73828 R10 2.48975 0.00000 0.00000 -0.00000 -0.00000 2.48975 R11 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R12 2.49325 0.00000 0.00000 0.00000 0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 0.00000 0.00000 0.00000 0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 -0.00000 -0.00000 2.93235 R19 2.05920 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 0.00000 0.00000 0.00000 0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 -0.00000 0.00000 -0.00000 -0.00000 2.84767 R25 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R26 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 -0.00000 0.00000 -0.00000 -0.00000 2.70989 R33 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R37 2.64225 -0.00000 0.00000 -0.00000 -0.00000 2.64225 R38 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R39 2.64070 -0.00000 0.00000 -0.00000 -0.00000 2.64070 R40 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 0.00000 0.00000 0.00000 0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86311 0.00000 0.00000 0.00000 0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 -0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 0.00000 0.00000 0.00000 0.00000 1.79144 A7 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 -0.00000 0.00000 -0.00000 -0.00000 2.00647 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.15209 -0.00000 0.00000 -0.00000 -0.00000 2.15209 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14575 0.00000 0.00000 0.00000 0.00000 2.14575 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A16 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 -0.00000 -0.00000 1.89655 A21 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A25 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 -0.00000 -0.00000 1.92790 A27 1.94757 0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90811 -0.00000 0.00000 0.00000 0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 -0.00000 0.00000 0.00000 0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 -0.00000 0.00000 -0.00000 -0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 0.00000 0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A47 2.20651 0.00000 0.00000 0.00000 0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A59 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A60 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A61 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 -0.00000 0.00000 -0.00000 -0.00000 2.13525 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 0.00000 -0.00000 -0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.11348 0.00000 0.00000 -0.00000 -0.00000 3.11348 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26883 -0.00000 0.00000 -0.00000 -0.00000 1.26883 D6 -0.83884 -0.00000 0.00000 -0.00000 -0.00000 -0.83884 D7 -2.93753 -0.00000 0.00000 -0.00000 -0.00000 -2.93753 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 -0.00000 -0.00000 3.11798 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 -0.00000 0.00000 -0.00000 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0.00000 1.36634 D67 0.32567 0.00000 0.00000 0.00000 0.00000 0.32567 D68 -2.84720 0.00000 0.00000 0.00000 0.00000 -2.84720 D69 -0.01248 -0.00000 0.00000 -0.00000 -0.00000 -0.01248 D70 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D71 3.10681 -0.00000 0.00000 -0.00000 -0.00000 3.10681 D72 -0.02171 0.00000 0.00000 0.00000 0.00000 -0.02171 D73 2.84430 -0.00000 0.00000 -0.00000 -0.00000 2.84430 D74 -0.29905 -0.00000 0.00000 -0.00000 -0.00000 -0.29905 D75 -0.31102 -0.00000 0.00000 -0.00000 -0.00000 -0.31102 D76 2.82882 -0.00000 0.00000 -0.00000 -0.00000 2.82881 D77 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D78 -0.02974 -0.00000 0.00000 -0.00000 -0.00000 -0.02974 D79 -0.01035 0.00000 0.00000 0.00000 0.00000 -0.01035 D80 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11360 D81 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D82 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D83 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D84 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D87 -3.11759 0.00000 0.00000 0.00000 0.00000 -3.11759 D88 0.01497 0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D92 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D96 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 0.00000 0.00000 0.00000 0.00000 -3.12662 D102 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 -0.00000 -0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D110 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D111 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D113 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.197019D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7347 -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) 1.3462 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4071 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9772 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3437 -DE/DX = 0.0 ! ! R9 R(5,12) 1.449 -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) 1.3194 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3006 -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) 1.081 -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) 1.5351 -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) 1.0919 -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) 1.3925 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3837 -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) 89.5213 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7486 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0619 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5006 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.642 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4422 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3294 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9622 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7306 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3058 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5341 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9426 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5211 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.74 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7235 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3954 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3914 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7774 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6642 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7422 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2677 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1279 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5463 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6639 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4603 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5876 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.739 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8573 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3268 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9486 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2981 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2209 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3505 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7849 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6326 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6041 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.182 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6336 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7161 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6289 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4785 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8646 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6447 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0324 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5396 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4238 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0362 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.978 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9857 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7562 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2054 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0308 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7209 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2845 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9926 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9316 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0058 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0623 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7319 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9772 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2906 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7406 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3921 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8657 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6615 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3407 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9921 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8492 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7817 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3691 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4954 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8654 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6392 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1115 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2931 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5954 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.134 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.611 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2549 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0626 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6633 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2739 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9864 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0215 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0178 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3891 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3923 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.445 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.6985 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.0618 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.3083 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0581 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.6472 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0922 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5806 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5258 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9858 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.4235 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.827 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.9581 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.8519 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8976 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.7665 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0073 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5871 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0457 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6328 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.081 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5467 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4225 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7768 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7439 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.949 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.0309 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2263 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3897 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.8424 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9622 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4218 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3902 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8052 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.1892 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4161 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.6167 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.956 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7064 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2609 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0785 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8037 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8364 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8242 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5903 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6937 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4535 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6499 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7139 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1827 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4903 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4753 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7387 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3527 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6323 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4183 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4712 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5438 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2422 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7303 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0617 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.9227 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.2853 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6592 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1328 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7151 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9659 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0071 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2437 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9666 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1343 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8199 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0792 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3068 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7037 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5933 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3962 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4897 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0614 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4115 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9625 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3762 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8592 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.625 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.858 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8307 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0283 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3462 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4562 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9904 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1823 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2073 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9846 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0161 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5651 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7914 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2424 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1421 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.85 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0078 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9999 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6758 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1426 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8103 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0082 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9641 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0178 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.028 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9901 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9705 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0241 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0113 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9941 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0046 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9684 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9899 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0371 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8063 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0145 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2201 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926441 6.673217 2 9 0 -1.990512 10.818677 2.821753 3 9 0 2.366500 9.377844 -0.055833 4 8 0 1.084619 8.418795 4.468697 5 7 0 1.126013 11.196778 5.089685 6 7 0 2.141832 10.917928 5.937943 7 7 0 2.704279 12.620387 4.567924 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768872 4.254753 11.990735 10 6 0 3.060094 11.794859 5.586316 11 6 0 1.482619 12.211054 4.283777 12 6 0 -0.101958 10.427927 5.115415 13 6 0 -0.055170 9.191394 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368154 7.117334 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193710 7.228991 8.033989 18 6 0 -0.874369 7.013047 7.765468 19 6 0 2.985227 4.722723 11.279101 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114466 6.371697 10.060249 22 6 0 0.818131 5.810359 10.914302 23 6 0 2.013884 5.302225 10.397588 24 6 0 2.264541 5.362466 9.024174 25 6 0 1.322717 5.922979 8.178258 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178335 9.295794 1.965430 28 6 0 1.282412 9.735489 0.657636 29 6 0 0.319159 10.525743 0.057530 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894027 10.445752 2.114490 32 1 0 4.017888 11.846071 6.084977 33 1 0 0.829212 12.615816 3.524540 34 1 0 0.914570 7.975127 5.322582 35 1 0 -2.207736 8.973998 4.140204 36 1 0 -2.743962 7.003282 8.934620 37 1 0 -1.027611 6.782474 10.475263 38 1 0 0.628749 5.771037 11.980544 39 1 0 3.191945 4.968417 8.625181 40 1 0 1.511640 5.964392 7.112848 41 1 0 1.953737 8.678760 2.398046 42 1 0 0.439326 10.848501 -0.969363 43 1 0 -1.581462 11.502761 0.394728 44 1 0 -0.929555 11.081285 4.840438 45 1 0 -0.240743 10.104609 6.146315 46 1 0 -0.485597 6.499242 3.616785 47 1 0 -2.258754 6.512943 3.627400 48 1 0 -1.376606 7.427123 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481301 3.872881 5.596757 2.846845 0.000000 6 N 5.975042 5.176558 6.192551 3.085782 1.352474 7 N 7.665010 5.323188 5.657501 4.504056 2.188566 8 N 2.551392 5.245411 7.416438 2.765358 4.374323 9 N 9.342164 12.661983 13.165580 9.006971 10.139077 10 C 7.252807 5.839894 6.177126 4.068093 2.084469 11 C 6.630492 4.017321 5.257427 3.817568 1.343656 12 C 4.117662 2.996699 5.825612 2.421326 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697954 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277230 17 C 1.718449 6.332025 9.531963 4.987423 5.952547 18 C 2.540095 6.337895 8.790236 4.084417 5.353965 19 C 8.187594 11.551856 12.269218 7.978400 9.147619 20 C 3.984893 7.619996 9.491381 4.757910 6.052839 21 C 4.699828 8.700058 10.840998 6.074033 7.037521 22 C 6.072425 9.922755 11.639084 6.958505 7.939424 23 C 6.758344 10.191158 11.225374 6.762270 7.981722 24 C 6.291582 9.292241 9.928756 5.611215 7.128509 25 C 4.977368 7.977311 8.990319 4.477347 6.114812 26 C 5.273268 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140418 30 C 6.923298 2.343832 3.605760 4.796888 4.701960 31 C 5.609936 1.357046 4.059773 3.683189 3.673743 32 H 8.040546 6.914119 6.821201 4.791936 3.126520 33 H 6.811637 3.416791 5.066240 4.309483 2.133410 34 H 4.120411 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453750 7.245141 10.610542 6.050304 6.880817 37 H 4.423549 8.705994 11.364855 6.574033 7.288939 38 H 6.769143 10.780661 12.684763 7.977863 8.784639 39 H 7.115256 9.734638 9.771613 5.798474 7.453877 40 H 4.919222 7.364960 7.985764 3.632902 5.623144 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590630 5.991024 6.107774 43 H 7.359313 2.554553 4.506071 5.763337 5.428321 44 H 4.184230 2.295578 6.143221 3.359158 2.073843 45 H 3.537512 3.824173 6.767019 2.722675 2.043850 46 H 4.194064 4.642668 5.468905 2.622216 5.180113 47 H 3.433967 4.388663 6.570147 3.939314 5.960976 48 H 4.592924 3.472678 4.882123 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430865 0.000000 9 N 9.147757 11.234558 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918273 0.000000 11 C 2.200682 1.319373 5.664841 11.310476 2.087643 12 C 2.439518 3.602997 3.364777 10.018055 3.476899 13 C 3.301701 4.418566 2.967520 10.000759 4.296874 14 C 4.615063 5.900378 2.476533 10.045631 5.733449 15 C 5.743270 6.937716 3.180566 10.374637 6.788144 16 C 4.727992 6.441569 1.300600 8.885655 5.997660 17 C 6.066185 8.066663 2.302805 7.749472 7.378395 18 C 5.261693 7.380601 1.381654 6.857168 6.564635 19 C 8.223130 10.367831 6.488264 1.157375 9.079015 20 C 5.635086 7.868856 2.467387 5.383664 6.855789 21 C 6.538540 8.783910 3.729573 4.825820 7.713922 22 C 7.252834 9.497923 4.874484 3.505066 8.320341 23 C 7.172233 9.381743 5.086603 2.591389 8.148446 24 C 6.356339 8.528127 4.254213 3.505784 7.336719 25 C 5.535294 7.732948 2.876031 4.827176 6.649482 26 C 4.024821 4.375998 4.427237 11.338633 4.659354 27 C 4.397784 4.489365 5.188987 11.516497 4.785098 28 C 5.478906 5.063072 6.534932 12.831995 5.629658 29 C 6.168890 5.515432 7.205523 13.915000 6.300069 30 C 5.909809 5.419558 6.682267 13.777842 6.204792 31 C 4.904914 4.867872 5.356780 12.554334 5.432195 32 H 2.098250 2.150949 6.358905 9.621231 1.081043 33 H 3.229598 2.145820 6.159269 12.256648 3.146701 34 H 3.247295 5.034979 1.921899 8.151839 4.388985 35 H 5.092099 6.132454 3.316681 10.937182 6.148052 36 H 6.940858 8.961207 3.345228 7.701380 8.237561 37 H 6.909026 9.105212 4.065545 5.629590 8.107721 38 H 8.080405 10.303803 5.830703 3.487061 9.115044 39 H 6.612161 8.674779 4.894371 3.488425 7.473446 40 H 5.129821 7.225045 2.532080 5.640190 6.222728 41 H 4.192866 4.561591 4.940469 10.718500 4.593383 42 H 7.114367 6.239483 8.278165 14.917356 7.123268 43 H 6.703147 6.085411 7.437891 14.684245 6.970075 44 H 3.265674 3.955736 4.074309 10.945479 4.121023 45 H 2.526178 4.182536 2.756111 9.189944 3.750476 46 H 5.640563 6.967668 3.005572 9.657188 6.670423 47 H 6.641360 7.925727 3.474135 10.553534 7.747654 48 H 6.090951 6.952283 4.187137 11.338850 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976793 2.526440 1.506924 2.481680 17 C 7.238815 4.809023 4.825397 3.916775 4.665151 18 C 6.685570 4.390992 4.275305 3.672912 4.351012 19 C 10.357002 8.948246 8.923166 8.919986 9.277805 20 C 7.390456 5.362309 5.285302 4.937234 5.489325 21 C 8.367580 6.395666 6.522422 6.143097 6.775308 22 C 9.239822 7.469645 7.586623 7.340315 7.892786 23 C 9.240824 7.658392 7.620765 7.538755 7.942773 24 C 8.365759 6.821848 6.596694 6.599956 6.885953 25 C 7.398137 5.630743 5.345491 5.240336 5.575136 26 C 3.312821 2.515548 1.525465 2.537308 2.998126 27 C 3.737119 3.583752 2.536301 3.621044 3.662778 28 C 4.395157 4.718871 3.806042 4.763717 4.652213 29 C 4.696283 5.076328 4.348339 5.118546 5.092275 30 C 4.360249 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637350 7.638462 33 H 1.080376 2.860912 3.596841 4.875084 5.921844 34 H 4.398281 2.663171 1.930602 2.483081 3.078371 35 H 4.910995 2.738476 2.163866 1.091745 2.153379 36 H 8.161815 5.770157 5.884921 4.952567 5.661687 37 H 8.608440 6.547835 6.811025 6.305417 7.047641 38 H 10.071899 8.327699 8.545697 8.269216 8.869934 39 H 8.615414 7.278359 6.938647 7.076338 7.229026 40 H 6.857497 5.149425 4.634138 4.619147 4.804605 41 H 4.031753 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123266 5.431144 6.168451 6.055148 43 H 5.001497 5.062517 4.689727 5.088633 5.345508 44 H 2.721183 1.089682 2.184855 2.813648 4.225613 45 H 3.297899 1.089290 2.176761 2.737406 4.183100 46 H 6.078121 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877448 7.243603 6.562390 10.531966 7.378781 28 C 6.126999 8.530918 7.911048 11.867727 8.756122 29 C 6.576007 8.989271 8.554289 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783697 7.981230 7.079290 8.876227 7.159746 33 H 5.740072 7.647946 7.230400 11.273089 8.084908 34 H 2.442189 4.191641 3.177041 7.095483 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686750 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776878 6.921491 42 H 7.639190 10.054556 9.629838 13.929524 10.619715 43 H 6.510718 8.774866 8.659406 13.612242 9.864807 44 H 3.388142 5.161107 5.010929 9.859677 6.123442 45 H 2.569079 3.955575 3.546956 8.106607 4.479221 46 H 2.769365 4.791856 4.198418 8.597310 5.102281 47 H 2.685191 4.464862 4.392065 9.447368 5.587821 48 H 3.436920 5.698828 5.407264 10.257765 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071564 9.026778 7.926125 6.719315 27 C 8.703320 9.610428 9.367391 8.153329 7.070782 28 C 10.083427 10.991880 10.726395 9.491411 8.431881 29 C 10.839674 11.847081 11.707862 10.528279 9.388226 30 C 10.316895 11.423179 11.445986 10.361337 9.133642 31 C 8.963298 10.092326 10.174552 9.141120 7.882811 32 H 7.927668 8.366042 8.089287 7.331455 6.835846 33 H 9.088181 10.046042 10.105980 9.215054 8.166682 34 H 5.106407 5.996904 5.840255 4.727600 3.540166 35 H 6.797108 8.065537 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683160 7.416197 6.434545 42 H 11.916409 12.913089 12.745508 11.545509 10.426894 43 H 11.040932 12.199300 12.305704 11.267755 10.007575 44 H 7.077501 8.229757 8.540684 7.772438 6.543844 45 H 5.410125 6.503499 6.798497 6.086579 4.905021 46 H 6.455404 7.445001 7.325268 6.172146 4.940559 47 H 6.782291 7.941020 8.096711 7.135052 5.821109 48 H 7.837362 8.942387 8.944921 7.837935 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628198 5.615839 6.433772 7.194024 7.204631 33 H 3.163565 3.684461 4.089109 4.080284 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331960 9.143317 10.509154 11.151459 10.504533 38 H 10.046887 10.631485 12.014675 12.839835 12.369452 39 H 8.150191 8.193479 9.479086 10.608554 10.582971 40 H 5.905608 6.140459 7.479537 8.485602 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987085 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469356 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019566 4.977573 0.000000 35 H 2.827616 7.126665 4.781730 3.484904 0.000000 36 H 7.860473 8.791797 8.575376 5.232223 5.211303 37 H 9.129073 8.388784 9.262193 5.634236 6.806500 38 H 11.023195 9.118664 10.880956 7.019129 8.931715 39 H 9.438509 7.378139 9.491140 5.013372 8.081847 40 H 7.131156 6.475488 7.588352 2.757643 5.632770 41 H 3.363394 5.280724 4.246641 3.182433 4.521078 42 H 3.383813 7.972764 4.844644 6.933305 6.052139 43 H 2.132467 7.990589 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679484 3.644377 2.562174 45 H 4.098631 4.601347 3.784794 2.558902 3.028502 46 H 4.242481 7.413632 6.256973 2.654891 3.060090 47 H 4.429261 8.595242 6.840407 3.883505 2.514430 48 H 3.070035 7.888280 5.749638 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816223 10.101224 7.353708 5.458260 42 H 11.090893 12.233722 13.911025 11.584799 9.504026 43 H 9.722472 11.144732 13.113689 11.542245 9.239802 44 H 6.056774 7.088064 9.033724 8.287231 6.107854 45 H 4.864050 5.513215 7.319433 6.656470 4.598525 46 H 5.799452 6.885690 8.469033 6.399358 4.061709 47 H 5.351864 6.962873 8.869223 7.554701 5.163829 48 H 6.692003 8.110932 9.929668 8.105590 5.719773 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973425 4.512976 0.000000 45 H 4.571468 7.186706 6.069029 1.770219 0.000000 46 H 3.490841 6.387824 6.051262 4.763355 4.411027 47 H 4.893583 6.870730 5.983909 4.909988 4.828806 48 H 3.557777 5.132191 4.545767 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00331 -24.79642 -24.78355 -19.22172 -14.49920 Alpha occ. eigenvalues -- -14.43288 -14.43028 -14.41806 -14.40069 -10.35632 Alpha occ. eigenvalues -- -10.35243 -10.34773 -10.34698 -10.32928 -10.31724 Alpha occ. eigenvalues -- -10.31535 -10.31251 -10.31097 -10.30791 -10.30548 Alpha occ. eigenvalues -- -10.29870 -10.29311 -10.29192 -10.29056 -10.29003 Alpha occ. eigenvalues -- -10.28372 -10.28281 -10.28126 -10.28011 -10.27748 Alpha occ. eigenvalues -- -10.25728 -8.06574 -6.03061 -6.02668 -6.02382 Alpha occ. eigenvalues -- -1.31260 -1.30326 -1.16867 -1.11948 -1.07180 Alpha occ. eigenvalues -- -0.99975 -0.98981 -0.96718 -0.96561 -0.92927 Alpha occ. eigenvalues -- -0.91150 -0.89925 -0.88497 -0.86135 -0.85042 Alpha occ. eigenvalues -- -0.83937 -0.82333 -0.81471 -0.75455 -0.74011 Alpha occ. eigenvalues -- -0.72491 -0.71087 -0.70593 -0.70264 -0.68164 Alpha occ. eigenvalues -- -0.67036 -0.66742 -0.63775 -0.63645 -0.61790 Alpha occ. eigenvalues -- -0.61174 -0.60730 -0.59548 -0.58955 -0.57411 Alpha occ. eigenvalues -- -0.56176 -0.55399 -0.55054 -0.54246 -0.53694 Alpha occ. eigenvalues -- -0.53263 -0.53036 -0.52005 -0.51426 -0.51208 Alpha occ. eigenvalues -- -0.50627 -0.50317 -0.50050 -0.49372 -0.49247 Alpha occ. eigenvalues -- -0.48545 -0.47699 -0.47328 -0.46777 -0.45234 Alpha occ. eigenvalues -- -0.45137 -0.44628 -0.44477 -0.43805 -0.43398 Alpha occ. eigenvalues -- -0.42804 -0.42617 -0.42100 -0.41293 -0.40632 Alpha occ. eigenvalues -- -0.40256 -0.39841 -0.36421 -0.36068 -0.35151 Alpha occ. eigenvalues -- -0.34887 -0.34769 -0.34471 -0.32858 -0.32327 Alpha occ. eigenvalues -- -0.32050 -0.29948 -0.28612 Alpha virt. eigenvalues -- -0.02216 0.01240 0.02411 0.03109 0.04475 Alpha virt. eigenvalues -- 0.05825 0.06111 0.08555 0.08624 0.10735 Alpha virt. eigenvalues -- 0.12859 0.13508 0.14818 0.15222 0.15705 Alpha virt. eigenvalues -- 0.16571 0.17303 0.18022 0.18239 0.18926 Alpha virt. eigenvalues -- 0.19854 0.20221 0.20436 0.20797 0.21467 Alpha virt. eigenvalues -- 0.21598 0.22238 0.22662 0.22912 0.23116 Alpha virt. eigenvalues -- 0.23737 0.24348 0.25108 0.25515 0.26247 Alpha virt. eigenvalues -- 0.27499 0.28063 0.28335 0.28893 0.30065 Alpha virt. eigenvalues -- 0.30251 0.31356 0.31876 0.32506 0.33254 Alpha virt. eigenvalues -- 0.34055 0.35034 0.35696 0.36047 0.37026 Alpha virt. eigenvalues -- 0.38045 0.38237 0.39414 0.40210 0.41534 Alpha virt. eigenvalues -- 0.42134 0.43903 0.44642 0.45249 0.46014 Alpha virt. eigenvalues -- 0.48687 0.49015 0.50128 0.51715 0.52993 Alpha virt. eigenvalues -- 0.54108 0.54571 0.54953 0.55846 0.56490 Alpha virt. eigenvalues -- 0.57026 0.57891 0.58192 0.58301 0.59424 Alpha virt. eigenvalues -- 0.59470 0.59929 0.60399 0.61336 0.61599 Alpha virt. eigenvalues -- 0.62023 0.62312 0.62678 0.63507 0.63733 Alpha virt. eigenvalues -- 0.63924 0.64194 0.64449 0.65029 0.65181 Alpha virt. eigenvalues -- 0.65522 0.65756 0.66211 0.67375 0.67785 Alpha virt. eigenvalues -- 0.68675 0.69105 0.70087 0.70584 0.70985 Alpha virt. eigenvalues -- 0.71102 0.71847 0.72224 0.73257 0.73898 Alpha virt. eigenvalues -- 0.75351 0.75710 0.75779 0.76793 0.77729 Alpha virt. eigenvalues -- 0.78005 0.79020 0.79445 0.80709 0.82027 Alpha virt. eigenvalues -- 0.82400 0.82846 0.83547 0.83984 0.84124 Alpha virt. eigenvalues -- 0.84749 0.85009 0.85071 0.85610 0.86760 Alpha virt. eigenvalues -- 0.87217 0.87366 0.87602 0.88135 0.89037 Alpha virt. eigenvalues -- 0.89253 0.89366 0.90256 0.90775 0.91524 Alpha virt. eigenvalues -- 0.91953 0.92285 0.92845 0.93458 0.94159 Alpha virt. eigenvalues -- 0.94534 0.94631 0.95681 0.96103 0.97128 Alpha virt. eigenvalues -- 0.98013 0.98069 0.99314 0.99983 1.00076 Alpha virt. eigenvalues -- 1.01137 1.02111 1.02282 1.03627 1.04257 Alpha virt. eigenvalues -- 1.05991 1.06493 1.07457 1.07747 1.08072 Alpha virt. eigenvalues -- 1.08861 1.10603 1.12391 1.14814 1.16018 Alpha virt. eigenvalues -- 1.16143 1.16519 1.17177 1.17842 1.18748 Alpha virt. eigenvalues -- 1.19777 1.20981 1.22508 1.23051 1.23903 Alpha virt. eigenvalues -- 1.25250 1.26092 1.26694 1.26966 1.28352 Alpha virt. eigenvalues -- 1.28924 1.29566 1.30854 1.32911 1.33810 Alpha virt. eigenvalues -- 1.34305 1.34477 1.35550 1.37067 1.38063 Alpha virt. eigenvalues -- 1.39667 1.40203 1.40840 1.41678 1.42185 Alpha virt. eigenvalues -- 1.43091 1.43523 1.44226 1.44708 1.44926 Alpha virt. eigenvalues -- 1.45092 1.46106 1.46821 1.47108 1.48647 Alpha virt. eigenvalues -- 1.49395 1.49788 1.50339 1.51914 1.53285 Alpha virt. eigenvalues -- 1.53625 1.54808 1.55802 1.57076 1.57443 Alpha virt. eigenvalues -- 1.57733 1.58762 1.59000 1.60313 1.60761 Alpha virt. eigenvalues -- 1.61705 1.63750 1.65830 1.66651 1.69271 Alpha virt. eigenvalues -- 1.70376 1.72912 1.73237 1.74631 1.76185 Alpha virt. eigenvalues -- 1.76976 1.79883 1.81921 1.82150 1.82769 Alpha virt. eigenvalues -- 1.83449 1.84284 1.84706 1.85994 1.86712 Alpha virt. eigenvalues -- 1.87236 1.87666 1.88769 1.88907 1.89991 Alpha virt. eigenvalues -- 1.90204 1.91098 1.92007 1.93029 1.93762 Alpha virt. eigenvalues -- 1.93962 1.94798 1.95426 1.96721 1.97562 Alpha virt. eigenvalues -- 1.98669 1.99131 1.99982 2.00573 2.00593 Alpha virt. eigenvalues -- 2.01019 2.01171 2.01756 2.02295 2.03393 Alpha virt. eigenvalues -- 2.03679 2.03968 2.04305 2.04924 2.05563 Alpha virt. eigenvalues -- 2.07329 2.07840 2.09109 2.09944 2.12112 Alpha virt. eigenvalues -- 2.12415 2.13479 2.13872 2.14229 2.15148 Alpha virt. eigenvalues -- 2.16449 2.16820 2.17606 2.18287 2.18524 Alpha virt. eigenvalues -- 2.18829 2.20786 2.21479 2.22244 2.23321 Alpha virt. eigenvalues -- 2.23857 2.25427 2.28207 2.29276 2.29867 Alpha virt. eigenvalues -- 2.30400 2.31305 2.31749 2.33578 2.34008 Alpha virt. eigenvalues -- 2.34857 2.35288 2.36069 2.36522 2.37013 Alpha virt. eigenvalues -- 2.37626 2.38933 2.39650 2.39885 2.40741 Alpha virt. eigenvalues -- 2.41827 2.42291 2.43059 2.43473 2.44311 Alpha virt. eigenvalues -- 2.46340 2.46744 2.47510 2.47634 2.48371 Alpha virt. eigenvalues -- 2.48422 2.50638 2.51409 2.52116 2.53044 Alpha virt. eigenvalues -- 2.54430 2.55725 2.56067 2.56599 2.57323 Alpha virt. eigenvalues -- 2.57986 2.58427 2.59086 2.60269 2.61085 Alpha virt. eigenvalues -- 2.62719 2.64388 2.64710 2.65259 2.66129 Alpha virt. eigenvalues -- 2.66362 2.67319 2.68775 2.69302 2.70158 Alpha virt. eigenvalues -- 2.70759 2.71854 2.72390 2.73235 2.73427 Alpha virt. eigenvalues -- 2.73969 2.75627 2.75840 2.77690 2.78026 Alpha virt. eigenvalues -- 2.78998 2.80408 2.81633 2.82320 2.83066 Alpha virt. eigenvalues -- 2.84901 2.85124 2.87174 2.88693 2.89108 Alpha virt. eigenvalues -- 2.90307 2.91027 2.91862 2.93621 2.95642 Alpha virt. eigenvalues -- 2.97052 2.98357 2.99007 3.00716 3.01466 Alpha virt. eigenvalues -- 3.03351 3.04332 3.09207 3.11042 3.12933 Alpha virt. eigenvalues -- 3.13087 3.13859 3.14957 3.15609 3.19979 Alpha virt. eigenvalues -- 3.21300 3.24837 3.25251 3.26743 3.28766 Alpha virt. eigenvalues -- 3.30246 3.32212 3.33367 3.36560 3.40366 Alpha virt. eigenvalues -- 3.43290 3.44062 3.45787 3.47097 3.53182 Alpha virt. eigenvalues -- 3.54224 3.55051 3.55718 3.56664 3.58683 Alpha virt. eigenvalues -- 3.59529 3.64304 3.65717 3.83201 3.86973 Alpha virt. eigenvalues -- 3.91290 4.01696 4.09269 4.11401 4.12020 Alpha virt. eigenvalues -- 4.15692 4.16803 4.18794 4.20846 4.21041 Alpha virt. eigenvalues -- 4.24353 4.28332 4.30679 4.32247 4.36561 Alpha virt. eigenvalues -- 4.39415 4.44295 4.46086 4.48635 4.49896 Alpha virt. eigenvalues -- 4.51121 4.53205 4.58574 4.69648 4.70488 Alpha virt. eigenvalues -- 4.74159 4.81667 4.92270 4.97512 5.35427 Alpha virt. eigenvalues -- 5.82267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.309171 -0.000067 0.000000 -0.000407 -0.000010 -0.000002 2 F -0.000067 9.091955 0.000000 0.000020 -0.000060 -0.000001 3 F 0.000000 0.000000 9.085881 0.000000 -0.000000 -0.000000 4 O -0.000407 0.000020 0.000000 8.236362 -0.002792 0.003281 5 N -0.000010 -0.000060 -0.000000 -0.002792 6.653894 0.302215 6 N -0.000002 -0.000001 -0.000000 0.003281 0.302215 6.753981 7 N -0.000000 -0.000000 0.000000 -0.000037 -0.077312 -0.069808 8 N -0.084700 -0.000000 0.000000 -0.020599 0.000010 -0.000038 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000321 -0.117518 0.491567 11 C 0.000000 -0.000032 -0.000000 0.000487 0.399823 -0.104923 12 C 0.001336 -0.007406 0.000000 -0.058569 0.254150 -0.049106 13 C 0.001295 0.002479 -0.000030 0.235026 -0.049933 -0.002205 14 C -0.053101 -0.008166 0.000000 -0.043208 0.003599 0.000012 15 C 0.000095 -0.000127 -0.000000 -0.006000 -0.000087 0.000000 16 C 0.324762 0.000296 -0.000000 -0.009802 0.000084 -0.000039 17 C 0.310430 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.072996 0.000000 0.000000 0.000423 -0.000000 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004211 0.000000 0.000000 0.000096 -0.000000 -0.000003 21 C 0.000252 -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 0.000040 -0.000000 -0.000000 -0.000116 0.000000 0.000002 26 C -0.000196 -0.063889 0.003573 -0.050780 -0.003626 -0.000087 27 C 0.000003 0.002810 -0.040254 -0.006928 0.000818 0.000036 28 C 0.000000 -0.000056 0.296740 0.000875 -0.000015 0.000002 29 C 0.000000 0.002801 -0.045183 -0.000003 0.000014 0.000000 30 C -0.000001 -0.044305 0.003275 -0.000061 -0.000002 0.000001 31 C -0.000025 0.289516 0.000111 0.003058 -0.001190 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005286 -0.047627 33 H 0.000000 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2 F -0.000045 0.015391 0.000146 -0.000005 -0.000002 0.000050 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003355 -0.002348 0.011474 0.000168 0.000023 5 N 0.000000 -0.032400 -0.032861 -0.000001 0.000001 0.000000 6 N 0.000000 0.002962 0.004482 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000118 -0.000222 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002898 0.004181 -0.000323 0.000131 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000221 0.000106 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001096 0.004103 -0.000000 -0.000000 0.000000 12 C 0.000006 0.365375 0.375667 0.000425 -0.000072 0.000054 13 C -0.000127 -0.029553 -0.032605 -0.006782 0.004430 -0.008930 14 C -0.000000 0.000720 -0.009996 -0.034159 -0.029701 -0.028822 15 C 0.000001 -0.000114 0.000048 0.386376 0.384170 0.383684 16 C -0.000000 0.000208 0.006046 -0.008432 -0.003447 0.005362 17 C -0.000000 0.000000 -0.000089 -0.000009 -0.000111 0.000002 18 C -0.000000 -0.000010 0.000561 0.000034 -0.000024 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006088 -0.009635 0.005413 -0.001977 0.000060 0.007947 27 C 0.000234 -0.000194 -0.000087 0.000496 0.000016 0.000173 28 C 0.003103 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030255 -0.000015 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.364930 0.000243 -0.000001 0.000004 -0.000000 -0.000037 31 C -0.028720 0.000576 0.000124 0.000061 0.000078 0.001445 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000983 -0.000085 -0.000000 0.000000 0.000000 34 H -0.000000 0.000026 0.002530 0.000073 -0.000049 -0.000035 35 H 0.000002 0.000960 0.000120 0.004911 -0.003219 -0.003416 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 0.000071 0.000003 0.000002 42 H -0.005406 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.551322 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.550095 -0.021122 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021122 0.544753 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.569553 -0.027564 -0.026072 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576559 -0.026653 48 H 0.000000 -0.000007 -0.000003 -0.026072 -0.026653 0.569805 Mulliken charges: 1 1 S 0.287713 2 F -0.298036 3 F -0.301840 4 O -0.598937 5 N -0.258663 6 N -0.290433 7 N -0.500874 8 N -0.514874 9 N -0.498154 10 C 0.197008 11 C 0.272001 12 C -0.070565 13 C 0.266582 14 C -0.126075 15 C -0.309182 16 C 0.090019 17 C -0.344140 18 C 0.256837 19 C 0.234594 20 C 0.096425 21 C -0.134051 22 C -0.092672 23 C 0.078887 24 C -0.089114 25 C -0.125308 26 C -0.011041 27 C -0.162160 28 C 0.344042 29 C -0.146941 30 C -0.138792 31 C 0.304791 32 H 0.132032 33 H 0.158929 34 H 0.340004 35 H 0.136302 36 H 0.176558 37 H 0.127450 38 H 0.139958 39 H 0.139405 40 H 0.133486 41 H 0.141732 42 H 0.136265 43 H 0.138858 44 H 0.153066 45 H 0.153345 46 H 0.127201 47 H 0.122724 48 H 0.125643 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287713 2 F -0.298036 3 F -0.301840 4 O -0.258933 5 N -0.258663 6 N -0.290433 7 N -0.500874 8 N -0.514874 9 N -0.498154 10 C 0.329039 11 C 0.430930 12 C 0.235846 13 C 0.266582 14 C 0.010226 15 C 0.066386 16 C 0.090019 17 C -0.167582 18 C 0.256837 19 C 0.234594 20 C 0.096425 21 C -0.006602 22 C 0.047286 23 C 0.078887 24 C 0.050291 25 C 0.008178 26 C -0.011041 27 C -0.020428 28 C 0.344042 29 C -0.010677 30 C 0.000066 31 C 0.304791 Electronic spatial extent (au): = 99901.9664 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2224 Y= 0.5899 Z= -2.9082 Tot= 11.6081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.9534 YY= -194.4066 ZZ= -227.8995 XY= -91.8067 XZ= -84.6090 YZ= -6.5978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4664 YY= 13.0133 ZZ= -20.4797 XY= -91.8067 XZ= -84.6090 YZ= -6.5978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.1474 YYY= -5050.7406 ZZZ= -3833.6321 XYY= -953.0438 XXY= -1669.0605 XXZ= -1203.3122 XZZ= -944.3340 YZZ= -1539.1676 YYZ= -1194.5098 XYZ= -529.6522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4072.7610 YYYY= -92595.9423 ZZZZ= -57969.2645 XXXY= -2146.6819 XXXZ= -2748.7770 YYYX= -11194.5948 YYYZ= -26940.8560 ZZZX= -11803.9709 ZZZY= -23635.5179 XXYY= -16038.3511 XXZZ= -10777.2579 YYZZ= -21477.4946 XXYZ= -8406.9101 YYXZ= -4722.7775 ZZXY= -5112.0313 N-N= 3.121459828032D+03 E-N=-1.044332758318D+04 KE= 1.781593529247D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\12-Jan-2024\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,- 2.9778851481,7.9264408913,6.6732169545\F,-1.9905117038,10.8186768752,2 .8217531085\F,2.3664995327,9.3778440543,-0.0558331595\O,1.084618717,8. 4187951785,4.4686967031\N,1.1260133794,11.1967775881,5.0896854342\N,2. 1418323977,10.9179281567,5.9379426302\N,2.7042788206,12.6203867338,4.5 679244757\N,-0.4920998101,7.3815776074,6.4899198401\N,3.7688720836,4.2 547530813,11.9907346637\C,3.060094368,11.7948588177,5.5863163069\C,1.4 826193027,12.2110536159,4.2837769263\C,-0.1019579927,10.4279272039,5.1 154145846\C,-0.0551701097,9.1913937699,4.1791117312\C,-1.3509673848,8. 3388409153,4.373505632\C,-1.3681544971,7.1173343253,3.4438238762\C,-1. 4779752723,7.8793918533,5.8030494975\C,-2.1937102617,7.2289910506,8.03 39894339\C,-0.8743686567,7.0130466233,7.7654677557\C,2.9852273726,4.72 27227504,11.27910123\C,0.1211576333,6.4302700495,8.6823904635\C,-0.114 4661632,6.3716969746,10.0602490612\C,0.8181307454,5.8103588772,10.9143 024101\C,2.0138844537,5.3022253215,10.3975877525\C,2.2645409779,5.3624 660673,9.0241741675\C,1.322717376,5.9229790882,8.1782579283\C,0.069152 2617,9.6496336274,2.7294212481\C,1.1783351226,9.295794007,1.9654300455 \C,1.2824118914,9.7354894223,0.6576357121\C,0.3191589655,10.5257432572 ,0.0575295678\C,-0.7926523274,10.8860224196,0.808262524\C,-0.894026630 5,10.4457515402,2.1144901505\H,4.0178883214,11.8460710153,6.0849770634 \H,0.8292124196,12.6158158407,3.5245402705\H,0.9145696585,7.9751265858 ,5.322582201\H,-2.207736401,8.973997634,4.1402044606\H,-2.7439618622,7 .0032819511,8.9346201077\H,-1.0276113706,6.7824737032,10.4752632485\H, 0.6287485266,5.7710365816,11.9805442914\H,3.191945143,4.9684172922,8.6 251811414\H,1.511640334,5.9643922949,7.112847562\H,1.9537370494,8.6787 595333,2.398045574\H,0.4393261804,10.8485011294,-0.9693631041\H,-1.581 4618443,11.5027613521,0.3947284173\H,-0.929555315,11.0812852073,4.8404 377992\H,-0.2407433024,10.1046093758,6.1463154097\H,-0.4855970819,6.49 92417903,3.6167845737\H,-2.2587541938,6.5129433369,3.6273996468\H,-1.3 766057052,7.4271226321,2.3975256809\\Version=ES64L-G16RevA.03\HF=-1794 .7777063\RMSD=3.767e-09\RMSF=5.927e-07\Dipole=-4.4152326,0.2320891,-1. 1441676\Quadrupole=5.551091,9.6750532,-15.2261442,-68.2560095,-62.9047 472,-4.9052785\PG=C01 [X(C22H17F2N5O1S1)]\\@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 1 days 19 hours 8 minutes 40.8 seconds. Elapsed time: 0 days 10 hours 48 minutes 29.7 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 12 08:25:50 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-40,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-43334.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9778851481,7.9264408913,6.6732169545 F,0,-1.9905117038,10.8186768752,2.8217531085 F,0,2.3664995327,9.3778440543,-0.0558331595 O,0,1.084618717,8.4187951785,4.4686967031 N,0,1.1260133794,11.1967775881,5.0896854342 N,0,2.1418323977,10.9179281567,5.9379426302 N,0,2.7042788206,12.6203867338,4.5679244757 N,0,-0.4920998101,7.3815776074,6.4899198401 N,0,3.7688720836,4.2547530813,11.9907346637 C,0,3.060094368,11.7948588177,5.5863163069 C,0,1.4826193027,12.2110536159,4.2837769263 C,0,-0.1019579927,10.4279272039,5.1154145846 C,0,-0.0551701097,9.1913937699,4.1791117312 C,0,-1.3509673848,8.3388409153,4.373505632 C,0,-1.3681544971,7.1173343253,3.4438238762 C,0,-1.4779752723,7.8793918533,5.8030494975 C,0,-2.1937102617,7.2289910506,8.0339894339 C,0,-0.8743686567,7.0130466233,7.7654677557 C,0,2.9852273726,4.7227227504,11.27910123 C,0,0.1211576333,6.4302700495,8.6823904635 C,0,-0.1144661632,6.3716969746,10.0602490612 C,0,0.8181307454,5.8103588772,10.9143024101 C,0,2.0138844537,5.3022253215,10.3975877525 C,0,2.2645409779,5.3624660673,9.0241741675 C,0,1.322717376,5.9229790882,8.1782579283 C,0,0.0691522617,9.6496336274,2.7294212481 C,0,1.1783351226,9.295794007,1.9654300455 C,0,1.2824118914,9.7354894223,0.6576357121 C,0,0.3191589655,10.5257432572,0.0575295678 C,0,-0.7926523274,10.8860224196,0.808262524 C,0,-0.8940266305,10.4457515402,2.1144901505 H,0,4.0178883214,11.8460710153,6.0849770634 H,0,0.8292124196,12.6158158407,3.5245402705 H,0,0.9145696585,7.9751265858,5.322582201 H,0,-2.207736401,8.973997634,4.1402044606 H,0,-2.7439618622,7.0032819511,8.9346201077 H,0,-1.0276113706,6.7824737032,10.4752632485 H,0,0.6287485266,5.7710365816,11.9805442914 H,0,3.191945143,4.9684172922,8.6251811414 H,0,1.511640334,5.9643922949,7.112847562 H,0,1.9537370494,8.6787595333,2.398045574 H,0,0.4393261804,10.8485011294,-0.9693631041 H,0,-1.5814618443,11.5027613521,0.3947284173 H,0,-0.929555315,11.0812852073,4.8404377992 H,0,-0.2407433024,10.1046093758,6.1463154097 H,0,-0.4855970819,6.4992417903,3.6167845737 H,0,-2.2587541938,6.5129433369,3.6273996468 H,0,-1.3766057052,7.4271226321,2.3975256809 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7347 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7184 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3462 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4071 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9772 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3437 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.449 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3175 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3584 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3194 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3006 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1574 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5517 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5632 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5255 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5351 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5069 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0917 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0913 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0919 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0912 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3636 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0793 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4736 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.434 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.3991 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.3983 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3836 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0839 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.3982 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0836 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.3974 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3845 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0838 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0828 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3925 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3927 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3837 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0813 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3829 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3891 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0831 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3822 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.5213 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.7486 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4193 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0619 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5006 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.642 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.4422 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.3294 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.9622 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7306 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.3058 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.5341 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9426 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.5211 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.74 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7235 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3954 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3914 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.7774 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6642 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7422 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2677 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1279 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5463 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.6639 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4603 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.5876 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.739 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8573 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.3268 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.9486 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2981 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.2209 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3505 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7849 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6326 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6041 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.182 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.6336 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.7161 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.6289 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.4785 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.8646 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.6447 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0324 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.5396 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4238 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.0362 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.978 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.9857 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7562 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2054 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.0308 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.7209 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2845 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9926 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.9316 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.0058 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.0623 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.7319 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9772 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2906 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.7406 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3921 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8657 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6615 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3407 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9921 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8492 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7817 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3691 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4954 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8654 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6392 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1115 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2931 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5954 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.134 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.611 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2549 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0626 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.6633 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2739 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9864 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0215 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0178 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.3891 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3923 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.445 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.6985 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -48.0618 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.3083 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0581 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.6472 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0922 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.5806 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.5258 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.9858 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.4235 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.827 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 30.9581 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.8519 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -33.8976 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -150.7665 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.0073 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5871 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0457 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6328 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.081 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5467 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4225 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.7768 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7439 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.949 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.0309 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.2263 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.3897 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.8424 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.9622 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.4218 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.3902 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.8052 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.1892 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.4161 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.6167 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.956 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.7064 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.2609 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0785 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.8037 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.8364 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.8242 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.5903 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.6937 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.4535 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.6499 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.7139 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1827 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.4903 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.4753 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.7387 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.3527 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.6323 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4183 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4712 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.5438 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.2422 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 136.7303 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -45.0617 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -99.9227 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 78.2853 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 18.6592 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -163.1328 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7151 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9659 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0071 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2437 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 162.9666 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -17.1343 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.8199 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.0792 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3068 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.7037 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5933 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.3962 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4897 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0614 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4115 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9625 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3762 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8592 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.625 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.858 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8307 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0283 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3462 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4562 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9904 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1823 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2073 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9846 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0161 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5651 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7914 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2424 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.1421 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.85 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0078 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9999 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.6758 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.1426 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8103 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0082 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9641 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0178 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.028 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9901 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9705 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0241 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0113 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9941 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0046 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9684 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9899 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0371 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8063 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0145 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2201 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9591 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977885 7.926441 6.673217 2 9 0 -1.990512 10.818677 2.821753 3 9 0 2.366500 9.377844 -0.055833 4 8 0 1.084619 8.418795 4.468697 5 7 0 1.126013 11.196778 5.089685 6 7 0 2.141832 10.917928 5.937943 7 7 0 2.704279 12.620387 4.567924 8 7 0 -0.492100 7.381578 6.489920 9 7 0 3.768872 4.254753 11.990735 10 6 0 3.060094 11.794859 5.586316 11 6 0 1.482619 12.211054 4.283777 12 6 0 -0.101958 10.427927 5.115415 13 6 0 -0.055170 9.191394 4.179112 14 6 0 -1.350967 8.338841 4.373506 15 6 0 -1.368154 7.117334 3.443824 16 6 0 -1.477975 7.879392 5.803049 17 6 0 -2.193710 7.228991 8.033989 18 6 0 -0.874369 7.013047 7.765468 19 6 0 2.985227 4.722723 11.279101 20 6 0 0.121158 6.430270 8.682390 21 6 0 -0.114466 6.371697 10.060249 22 6 0 0.818131 5.810359 10.914302 23 6 0 2.013884 5.302225 10.397588 24 6 0 2.264541 5.362466 9.024174 25 6 0 1.322717 5.922979 8.178258 26 6 0 0.069152 9.649634 2.729421 27 6 0 1.178335 9.295794 1.965430 28 6 0 1.282412 9.735489 0.657636 29 6 0 0.319159 10.525743 0.057530 30 6 0 -0.792652 10.886022 0.808263 31 6 0 -0.894027 10.445752 2.114490 32 1 0 4.017888 11.846071 6.084977 33 1 0 0.829212 12.615816 3.524540 34 1 0 0.914570 7.975127 5.322582 35 1 0 -2.207736 8.973998 4.140204 36 1 0 -2.743962 7.003282 8.934620 37 1 0 -1.027611 6.782474 10.475263 38 1 0 0.628749 5.771037 11.980544 39 1 0 3.191945 4.968417 8.625181 40 1 0 1.511640 5.964392 7.112848 41 1 0 1.953737 8.678760 2.398046 42 1 0 0.439326 10.848501 -0.969363 43 1 0 -1.581462 11.502761 0.394728 44 1 0 -0.929555 11.081285 4.840438 45 1 0 -0.240743 10.104609 6.146315 46 1 0 -0.485597 6.499242 3.616785 47 1 0 -2.258754 6.512943 3.627400 48 1 0 -1.376606 7.427123 2.397526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916677 0.000000 3 F 8.714880 5.416646 0.000000 4 O 4.648253 4.234180 4.799413 0.000000 5 N 5.481301 3.872881 5.596757 2.846845 0.000000 6 N 5.975042 5.176558 6.192551 3.085782 1.352474 7 N 7.665010 5.323188 5.657501 4.504056 2.188566 8 N 2.551392 5.245411 7.416438 2.765358 4.374323 9 N 9.342164 12.661983 13.165580 9.006971 10.139077 10 C 7.252807 5.839894 6.177126 4.068093 2.084469 11 C 6.630492 4.017321 5.257427 3.817568 1.343656 12 C 4.117662 2.996699 5.825612 2.421326 1.449036 13 C 4.045112 2.869847 4.882008 1.407084 2.499180 14 C 2.847035 2.994418 5.875213 2.438757 3.849175 15 C 3.697954 3.804502 5.595100 2.959774 5.056836 16 C 1.734686 4.217845 7.166021 2.939106 4.277230 17 C 1.718449 6.332025 9.531963 4.987423 5.952547 18 C 2.540095 6.337895 8.790236 4.084417 5.353965 19 C 8.187594 11.551856 12.269218 7.978400 9.147619 20 C 3.984893 7.619996 9.491381 4.757910 6.052839 21 C 4.699828 8.700058 10.840998 6.074033 7.037521 22 C 6.072425 9.922755 11.639084 6.958505 7.939424 23 C 6.758344 10.191158 11.225374 6.762270 7.981722 24 C 6.291582 9.292241 9.928756 5.611215 7.128509 25 C 4.977368 7.977311 8.990319 4.477347 6.114812 26 C 5.273268 2.370106 3.620679 2.360342 3.013546 27 C 6.427484 3.618570 2.346055 2.654101 3.657519 28 C 7.590126 4.070470 1.346178 4.036953 4.669356 29 C 7.835445 3.614045 2.349921 4.948086 5.140418 30 C 6.923298 2.343832 3.605760 4.796888 4.701960 31 C 5.609936 1.357046 4.059773 3.683189 3.673743 32 H 8.040546 6.914119 6.821201 4.791936 3.126520 33 H 6.811637 3.416791 5.066240 4.309483 2.133410 34 H 4.120411 4.772779 5.744830 0.977179 3.236972 35 H 2.847219 2.277793 6.220407 3.354960 4.117785 36 H 2.453750 7.245141 10.610542 6.050304 6.880817 37 H 4.423549 8.705994 11.364855 6.574033 7.288939 38 H 6.769143 10.780661 12.684763 7.977863 8.784639 39 H 7.115256 9.734638 9.771613 5.798474 7.453877 40 H 4.919222 7.364960 7.985764 3.632902 5.623144 41 H 6.569929 4.507313 2.584688 2.260651 3.777627 42 H 8.867063 4.503062 2.590630 5.991024 6.107774 43 H 7.359313 2.554553 4.506071 5.763337 5.428321 44 H 4.184230 2.295578 6.143221 3.359158 2.073843 45 H 3.537512 3.824173 6.767019 2.722675 2.043850 46 H 4.194064 4.642668 5.468905 2.622216 5.180113 47 H 3.433967 4.388663 6.570147 3.939314 5.960976 48 H 4.592924 3.472678 4.882123 3.366124 5.265085 6 7 8 9 10 6 N 0.000000 7 N 2.256471 0.000000 8 N 4.443878 6.430865 0.000000 9 N 9.147757 11.234558 7.628360 0.000000 10 C 1.317518 1.358390 5.736866 9.918273 0.000000 11 C 2.200682 1.319373 5.664841 11.310476 2.087643 12 C 2.439518 3.602997 3.364777 10.018055 3.476899 13 C 3.301701 4.418566 2.967520 10.000759 4.296874 14 C 4.615063 5.900378 2.476533 10.045631 5.733449 15 C 5.743270 6.937716 3.180566 10.374637 6.788144 16 C 4.727992 6.441569 1.300600 8.885655 5.997660 17 C 6.066185 8.066663 2.302805 7.749472 7.378395 18 C 5.261693 7.380601 1.381654 6.857168 6.564635 19 C 8.223130 10.367831 6.488264 1.157375 9.079015 20 C 5.635086 7.868856 2.467387 5.383664 6.855789 21 C 6.538540 8.783910 3.729573 4.825820 7.713922 22 C 7.252834 9.497923 4.874484 3.505066 8.320341 23 C 7.172233 9.381743 5.086603 2.591389 8.148446 24 C 6.356339 8.528127 4.254213 3.505784 7.336719 25 C 5.535294 7.732948 2.876031 4.827176 6.649482 26 C 4.024821 4.375998 4.427237 11.338633 4.659354 27 C 4.397784 4.489365 5.188987 11.516497 4.785098 28 C 5.478906 5.063072 6.534932 12.831995 5.629658 29 C 6.168890 5.515432 7.205523 13.915000 6.300069 30 C 5.909809 5.419558 6.682267 13.777842 6.204792 31 C 4.904914 4.867872 5.356780 12.554334 5.432195 32 H 2.098250 2.150949 6.358905 9.621231 1.081043 33 H 3.229598 2.145820 6.159269 12.256648 3.146701 34 H 3.247295 5.034979 1.921899 8.151839 4.388985 35 H 5.092099 6.132454 3.316681 10.937182 6.148052 36 H 6.940858 8.961207 3.345228 7.701380 8.237561 37 H 6.909026 9.105212 4.065545 5.629590 8.107721 38 H 8.080405 10.303803 5.830703 3.487061 9.115044 39 H 6.612161 8.674779 4.894371 3.488425 7.473446 40 H 5.129821 7.225045 2.532080 5.640190 6.222728 41 H 4.192866 4.561591 4.940469 10.718500 4.593383 42 H 7.114367 6.239483 8.278165 14.917356 7.123268 43 H 6.703147 6.085411 7.437891 14.684245 6.970075 44 H 3.265674 3.955736 4.074309 10.945479 4.121023 45 H 2.526178 4.182536 2.756111 9.189944 3.750476 46 H 5.640563 6.967668 3.005572 9.657188 6.670423 47 H 6.641360 7.925727 3.474135 10.553534 7.747654 48 H 6.090951 6.952283 4.187137 11.338850 6.994985 11 12 13 14 15 11 C 0.000000 12 C 2.526271 0.000000 13 C 3.390294 1.551730 0.000000 14 C 4.799093 2.544550 1.563242 0.000000 15 C 5.897322 3.918864 2.562479 1.535149 0.000000 16 C 5.462289 2.976793 2.526440 1.506924 2.481680 17 C 7.238815 4.809023 4.825397 3.916775 4.665151 18 C 6.685570 4.390992 4.275305 3.672912 4.351012 19 C 10.357002 8.948246 8.923166 8.919986 9.277805 20 C 7.390456 5.362309 5.285302 4.937234 5.489325 21 C 8.367580 6.395666 6.522422 6.143097 6.775308 22 C 9.239822 7.469645 7.586623 7.340315 7.892786 23 C 9.240824 7.658392 7.620765 7.538755 7.942773 24 C 8.365759 6.821848 6.596694 6.599956 6.885953 25 C 7.398137 5.630743 5.345491 5.240336 5.575136 26 C 3.312821 2.515548 1.525465 2.537308 2.998126 27 C 3.737119 3.583752 2.536301 3.621044 3.662778 28 C 4.395157 4.718871 3.806042 4.763717 4.652213 29 C 4.696283 5.076328 4.348339 5.118546 5.092275 30 C 4.360249 4.386168 3.844252 4.417104 4.634695 31 C 3.670224 3.103746 2.557295 3.122662 3.615285 32 H 3.131313 4.463666 5.222015 6.637350 7.638462 33 H 1.080376 2.860912 3.596841 4.875084 5.921844 34 H 4.398281 2.663171 1.930602 2.483081 3.078371 35 H 4.910995 2.738476 2.163866 1.091745 2.153379 36 H 8.161815 5.770157 5.884921 4.952567 5.661687 37 H 8.608440 6.547835 6.811025 6.305417 7.047641 38 H 10.071899 8.327699 8.545697 8.269216 8.869934 39 H 8.615414 7.278359 6.938647 7.076338 7.229026 40 H 6.857497 5.149425 4.634138 4.619147 4.804605 41 H 4.031753 3.830087 2.733258 3.865108 3.816630 42 H 5.526345 6.123266 5.431144 6.168451 6.055148 43 H 5.001497 5.062517 4.689727 5.088633 5.345508 44 H 2.721183 1.089682 2.184855 2.813648 4.225613 45 H 3.297899 1.089290 2.176761 2.737406 4.183100 46 H 6.078121 4.222279 2.783732 2.169244 1.091266 47 H 6.848151 4.710951 3.512017 2.171325 1.091859 48 H 5.883800 4.244582 2.834236 2.176324 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.228448 1.363598 0.000000 19 C 7.737692 6.605568 5.699797 0.000000 20 C 3.598303 2.533178 1.473584 4.226289 0.000000 21 C 4.717632 3.027200 2.500960 3.716560 1.399087 22 C 5.973099 4.402262 3.771760 2.452007 2.418986 23 C 6.320178 5.196429 4.265791 1.434014 2.792275 24 C 5.542291 4.933598 3.763178 2.452215 2.418908 25 C 4.160895 3.753897 2.487133 3.717497 1.398299 26 C 3.869696 6.254478 5.762255 10.289556 6.767928 27 C 4.877448 7.243603 6.562390 10.531966 7.378781 28 C 6.126999 8.530918 7.911048 11.867727 8.756122 29 C 6.576007 8.989271 8.554289 12.911492 9.549886 30 C 5.870042 8.218757 7.962997 12.723879 9.093441 31 C 4.531299 6.861282 6.611913 11.480060 7.764793 32 H 6.783697 7.981230 7.079290 8.876227 7.159746 33 H 5.740072 7.647946 7.230400 11.273089 8.084908 34 H 2.442189 4.191641 3.177041 7.095483 3.782115 35 H 2.120322 4.266943 4.331943 9.798166 5.703135 36 H 3.489559 1.079285 2.205083 6.597056 2.932724 37 H 4.820336 2.742076 2.723901 4.581660 2.158266 38 H 6.858928 5.066281 4.644224 2.672822 3.401478 39 H 6.184364 5.870689 4.631903 2.673273 3.401474 40 H 3.784256 4.022106 2.686750 4.590302 2.148011 41 H 4.899968 7.146119 6.291423 9.776878 6.921491 42 H 7.639190 10.054556 9.629838 13.929524 10.619715 43 H 6.510718 8.774866 8.659406 13.612242 9.864807 44 H 3.388142 5.161107 5.010929 9.859677 6.123442 45 H 2.569079 3.955575 3.546956 8.106607 4.479221 46 H 2.769365 4.791856 4.198418 8.597310 5.102281 47 H 2.685191 4.464862 4.392065 9.447368 5.587821 48 H 3.436920 5.698828 5.407264 10.257765 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405711 1.398221 0.000000 24 C 2.784183 2.421837 1.397398 0.000000 25 C 2.410132 2.784462 2.405924 1.384479 0.000000 26 C 8.032411 9.071564 9.026778 7.926125 6.719315 27 C 8.703320 9.610428 9.367391 8.153329 7.070782 28 C 10.083427 10.991880 10.726395 9.491411 8.431881 29 C 10.839674 11.847081 11.707862 10.528279 9.388226 30 C 10.316895 11.423179 11.445986 10.361337 9.133642 31 C 8.963298 10.092326 10.174552 9.141120 7.882811 32 H 7.927668 8.366042 8.089287 7.331455 6.835846 33 H 9.088181 10.046042 10.105980 9.215054 8.166682 34 H 5.106407 5.996904 5.840255 4.727600 3.540166 35 H 6.797108 8.065537 8.393976 7.543049 6.170794 36 H 2.929196 4.246258 5.260320 5.271186 4.275163 37 H 1.083886 2.131790 3.383469 3.867861 3.396912 38 H 2.144923 1.083644 2.155026 3.403362 3.868082 39 H 3.867941 3.403518 2.154224 1.083766 2.145913 40 H 3.390766 3.867265 3.388249 2.140641 1.082823 41 H 8.264948 9.057812 8.683160 7.416197 6.434545 42 H 11.916409 12.913089 12.745508 11.545509 10.426894 43 H 11.040932 12.199300 12.305704 11.267755 10.007575 44 H 7.077501 8.229757 8.540684 7.772438 6.543844 45 H 5.410125 6.503499 6.798497 6.086579 4.905021 46 H 6.455404 7.445001 7.325268 6.172146 4.940559 47 H 6.782291 7.941020 8.096711 7.135052 5.821109 48 H 7.837362 8.942387 8.944921 7.837935 6.554819 26 27 28 29 30 26 C 0.000000 27 C 1.392541 0.000000 28 C 2.402429 1.383651 0.000000 29 C 2.822955 2.427147 1.382926 0.000000 30 C 2.441765 2.784359 2.377458 1.389074 0.000000 31 C 1.392716 2.374722 2.713629 2.389415 1.382153 32 H 5.628198 5.615839 6.433772 7.194024 7.204631 33 H 3.163565 3.684461 4.089109 4.080284 3.605662 34 H 3.200498 3.617210 4.999591 5.880556 5.636222 35 H 2.762429 4.037162 4.988917 5.045924 4.093915 36 H 7.308986 8.319233 9.601308 10.029615 9.215257 37 H 8.331960 9.143317 10.509154 11.151459 10.504533 38 H 10.046887 10.631485 12.014675 12.839835 12.369452 39 H 8.150191 8.193479 9.479086 10.608554 10.582971 40 H 5.905608 6.140459 7.479537 8.485602 8.323461 41 H 2.145709 1.081266 2.143917 3.400178 3.865498 42 H 3.905806 3.401477 2.143995 1.083107 2.163130 43 H 3.407257 3.867077 3.375521 2.163476 1.083327 44 H 2.739240 3.987085 4.919329 4.974347 4.039221 45 H 3.460954 4.488627 5.708052 6.128961 5.423100 46 H 3.319658 3.649157 4.728183 5.434026 5.217847 47 H 4.008034 4.724403 5.634195 5.957531 5.405628 48 H 2.672064 3.194740 3.927614 4.237057 3.851071 31 32 33 34 35 31 C 0.000000 32 H 6.469356 0.000000 33 H 3.109176 4.161250 0.000000 34 H 4.434734 5.019566 4.977573 0.000000 35 H 2.827616 7.126665 4.781730 3.484904 0.000000 36 H 7.860473 8.791797 8.575376 5.232223 5.211303 37 H 9.129073 8.388784 9.262193 5.634236 6.806500 38 H 11.023195 9.118664 10.880956 7.019129 8.931715 39 H 9.438509 7.378139 9.491140 5.013372 8.081847 40 H 7.131156 6.475488 7.588352 2.757643 5.632770 41 H 3.363394 5.280724 4.246641 3.182433 4.521078 42 H 3.383813 7.972764 4.844644 6.933305 6.052139 43 H 2.132467 7.990589 4.104383 6.554245 4.562396 44 H 2.799278 5.158583 2.679484 3.644377 2.562174 45 H 4.098631 4.601347 3.784794 2.558902 3.028502 46 H 4.242481 7.413632 6.256973 2.654891 3.060090 47 H 4.429261 8.595242 6.840407 3.883505 2.514430 48 H 3.070035 7.888280 5.749638 3.755762 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.316937 0.000000 38 H 4.708637 2.456095 0.000000 39 H 6.282628 4.951592 4.297981 0.000000 40 H 4.744291 4.292190 4.950894 2.470333 0.000000 41 H 8.222068 8.816223 10.101224 7.353708 5.458260 42 H 11.090893 12.233722 13.911025 11.584799 9.504026 43 H 9.722472 11.144732 13.113689 11.542245 9.239802 44 H 6.056774 7.088064 9.033724 8.287231 6.107854 45 H 4.864050 5.513215 7.319433 6.656470 4.598525 46 H 5.799452 6.885690 8.469033 6.399358 4.061709 47 H 5.351864 6.962873 8.869223 7.554701 5.163829 48 H 6.692003 8.110932 9.929668 8.105590 5.719773 41 42 43 44 45 41 H 0.000000 42 H 4.282600 0.000000 43 H 4.948323 2.524359 0.000000 44 H 4.477810 5.973425 4.512976 0.000000 45 H 4.571468 7.186706 6.069029 1.770219 0.000000 46 H 3.490841 6.387824 6.051262 4.763355 4.411027 47 H 4.893583 6.870730 5.983909 4.909988 4.828806 48 H 3.557777 5.132191 4.545767 4.418210 4.744738 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.772414 1.768191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299616 0.0724507 0.0654828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4598280324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43334.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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3559. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3559. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2977 2777. Error on total polarization charges = 0.01067 SCF Done: E(RCAM-B3LYP) = -1794.77770627 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13467909D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.03D+02 6.87D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.62D+01 7.75D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.21D-01 1.10D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.32D-03 6.77D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.77D-05 4.61D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.73D-07 2.83D-05. 106 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 6.03D-10 1.45D-06. 23 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D-12 8.55D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 8.15D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 996 with 147 vectors. Isotropic polarizability for W= 0.000000 349.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00331 -24.79642 -24.78355 -19.22172 -14.49920 Alpha occ. eigenvalues -- -14.43288 -14.43028 -14.41806 -14.40069 -10.35632 Alpha occ. eigenvalues -- -10.35243 -10.34773 -10.34698 -10.32928 -10.31724 Alpha occ. eigenvalues -- -10.31535 -10.31251 -10.31098 -10.30791 -10.30548 Alpha occ. eigenvalues -- -10.29870 -10.29311 -10.29192 -10.29056 -10.29003 Alpha occ. eigenvalues -- -10.28372 -10.28281 -10.28126 -10.28011 -10.27748 Alpha occ. eigenvalues -- -10.25728 -8.06574 -6.03061 -6.02668 -6.02382 Alpha occ. eigenvalues -- -1.31260 -1.30326 -1.16867 -1.11948 -1.07180 Alpha occ. eigenvalues -- -0.99975 -0.98981 -0.96718 -0.96561 -0.92927 Alpha occ. eigenvalues -- -0.91150 -0.89925 -0.88497 -0.86135 -0.85042 Alpha occ. 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0.000000 20 C -0.036129 0.002859 0.002906 -0.038040 -0.000000 -0.000000 21 C 0.372320 -0.028390 0.000540 0.004830 -0.000000 -0.000000 22 C -0.032196 0.377916 0.004136 0.000528 -0.000000 -0.000000 23 C 0.003506 -0.040728 -0.041205 0.003636 0.000000 -0.000000 24 C 0.000560 0.004101 0.378799 -0.035366 0.000000 0.000000 25 C 0.004802 0.000575 -0.028914 0.376318 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.032049 -0.000099 27 C 0.000000 -0.000000 0.000000 0.000000 0.366892 0.006000 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.035754 -0.032123 29 C -0.000000 0.000000 0.000000 -0.000000 0.006011 0.370867 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000272 -0.032295 31 C 0.000000 -0.000000 0.000000 -0.000000 0.005225 0.003797 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 -0.000000 0.000000 -0.000001 0.001428 -0.000263 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.001787 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.568928 -0.004778 0.000015 -0.000138 0.000000 -0.000000 38 H -0.004778 0.554269 -0.000135 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000135 0.554920 -0.004707 0.000000 -0.000000 40 H -0.000138 0.000014 -0.004707 0.559850 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.546162 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.554361 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.005406 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000016 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000064 0.000071 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000116 -0.000846 0.000116 0.002960 -0.000237 2 F -0.000045 0.015391 0.000146 -0.000005 -0.000002 0.000050 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003355 -0.002348 0.011474 0.000168 0.000023 5 N 0.000000 -0.032400 -0.032861 -0.000001 0.000001 0.000000 6 N 0.000000 0.002962 0.004482 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000118 -0.000222 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002898 0.004181 -0.000323 0.000131 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000221 0.000106 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001096 0.004103 -0.000000 -0.000000 0.000000 12 C 0.000006 0.365375 0.375667 0.000425 -0.000072 0.000054 13 C -0.000127 -0.029553 -0.032605 -0.006782 0.004430 -0.008930 14 C -0.000000 0.000720 -0.009996 -0.034159 -0.029701 -0.028822 15 C 0.000001 -0.000114 0.000048 0.386376 0.384170 0.383684 16 C -0.000000 0.000208 0.006046 -0.008432 -0.003447 0.005362 17 C -0.000000 0.000000 -0.000089 -0.000009 -0.000111 0.000002 18 C -0.000000 -0.000010 0.000561 0.000034 -0.000024 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006088 -0.009635 0.005413 -0.001977 0.000060 0.007947 27 C 0.000234 -0.000194 -0.000087 0.000496 0.000016 0.000173 28 C 0.003103 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030255 -0.000015 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.364930 0.000243 -0.000001 0.000004 -0.000000 -0.000037 31 C -0.028720 0.000576 0.000124 0.000061 0.000078 0.001445 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000983 -0.000085 -0.000000 0.000000 0.000000 34 H -0.000000 0.000026 0.002530 0.000073 -0.000049 -0.000035 35 H 0.000002 0.000960 0.000120 0.004911 -0.003219 -0.003416 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 0.000071 0.000003 0.000002 42 H -0.005406 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.551322 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.550095 -0.021122 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021122 0.544753 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.569553 -0.027564 -0.026072 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576559 -0.026653 48 H 0.000000 -0.000007 -0.000003 -0.026072 -0.026653 0.569805 Mulliken charges: 1 1 S 0.287713 2 F -0.298036 3 F -0.301840 4 O -0.598937 5 N -0.258664 6 N -0.290434 7 N -0.500873 8 N -0.514874 9 N -0.498152 10 C 0.197008 11 C 0.272000 12 C -0.070565 13 C 0.266582 14 C -0.126075 15 C -0.309182 16 C 0.090018 17 C -0.344140 18 C 0.256837 19 C 0.234592 20 C 0.096425 21 C -0.134051 22 C -0.092673 23 C 0.078887 24 C -0.089114 25 C -0.125308 26 C -0.011041 27 C -0.162160 28 C 0.344042 29 C -0.146941 30 C -0.138792 31 C 0.304791 32 H 0.132032 33 H 0.158929 34 H 0.340004 35 H 0.136302 36 H 0.176558 37 H 0.127450 38 H 0.139958 39 H 0.139405 40 H 0.133486 41 H 0.141732 42 H 0.136265 43 H 0.138858 44 H 0.153066 45 H 0.153345 46 H 0.127201 47 H 0.122724 48 H 0.125643 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287713 2 F -0.298036 3 F -0.301840 4 O -0.258933 5 N -0.258664 6 N -0.290434 7 N -0.500873 8 N -0.514874 9 N -0.498152 10 C 0.329039 11 C 0.430929 12 C 0.235846 13 C 0.266582 14 C 0.010227 15 C 0.066386 16 C 0.090018 17 C -0.167582 18 C 0.256837 19 C 0.234592 20 C 0.096425 21 C -0.006601 22 C 0.047286 23 C 0.078887 24 C 0.050291 25 C 0.008178 26 C -0.011041 27 C -0.020428 28 C 0.344042 29 C -0.010677 30 C 0.000066 31 C 0.304791 APT charges: 1 1 S -0.165512 2 F -0.655285 3 F -0.663117 4 O -0.949573 5 N -0.349329 6 N -0.319566 7 N -0.662434 8 N -0.785152 9 N -0.593909 10 C 0.309618 11 C 0.414121 12 C 0.305430 13 C 0.667453 14 C -0.003992 15 C -0.006820 16 C 0.512418 17 C -0.071475 18 C 0.161720 19 C 0.485987 20 C 0.335574 21 C -0.204697 22 C 0.061336 23 C -0.125021 24 C 0.080452 25 C -0.218973 26 C -0.034648 27 C -0.147592 28 C 0.677409 29 C -0.098792 30 C -0.047153 31 C 0.525160 32 H 0.068714 33 H 0.110216 34 H 0.563111 35 H 0.028375 36 H 0.134334 37 H 0.064187 38 H 0.065237 39 H 0.064453 40 H 0.091174 41 H 0.141674 42 H 0.085859 43 H 0.085219 44 H 0.037770 45 H 0.015475 46 H 0.025040 47 H -0.006300 48 H -0.008178 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.165512 2 F -0.655285 3 F -0.663117 4 O -0.386462 5 N -0.349329 6 N -0.319566 7 N -0.662434 8 N -0.785152 9 N -0.593909 10 C 0.378333 11 C 0.524337 12 C 0.358675 13 C 0.667453 14 C 0.024383 15 C 0.003743 16 C 0.512418 17 C 0.062859 18 C 0.161720 19 C 0.485987 20 C 0.335574 21 C -0.140510 22 C 0.126573 23 C -0.125021 24 C 0.144905 25 C -0.127798 26 C -0.034648 27 C -0.005919 28 C 0.677409 29 C -0.012933 30 C 0.038066 31 C 0.525160 Electronic spatial extent (au): = 99901.9663 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2224 Y= 0.5899 Z= -2.9082 Tot= 11.6081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.9534 YY= -194.4065 ZZ= -227.8995 XY= -91.8065 XZ= -84.6089 YZ= -6.5978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4664 YY= 13.0133 ZZ= -20.4797 XY= -91.8065 XZ= -84.6089 YZ= -6.5978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.1471 YYY= -5050.7388 ZZZ= -3833.6311 XYY= -953.0423 XXY= -1669.0601 XXZ= -1203.3117 XZZ= -944.3330 YZZ= -1539.1678 YYZ= -1194.5097 XYZ= -529.6515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4072.7600 YYYY= -92595.9112 ZZZZ= -57969.2466 XXXY= -2146.6799 XXXZ= -2748.7744 YYYX= -11194.5751 YYYZ= -26940.8498 ZZZX= -11803.9589 ZZZY= -23635.5179 XXYY= -16038.3458 XXZZ= -10777.2525 YYZZ= -21477.4956 XXYZ= -8406.9072 YYXZ= -4722.7703 ZZXY= -5112.0266 N-N= 3.121459828032D+03 E-N=-1.044332759209D+04 KE= 1.781593529211D+03 Exact polarizability: 392.682 -66.703 244.824 37.406 -86.400 410.529 Approx polarizability: 385.965 -66.104 240.365 18.196 -65.854 369.850 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0014 0.0019 0.0022 1.4946 2.7077 5.8944 Low frequencies --- 14.8495 24.9946 30.0231 Diagonal vibrational polarizability: 76.7448240 86.5446739 96.6433026 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.7087 24.9681 30.0167 Red. masses -- 8.7885 6.8325 4.8514 Frc consts -- 0.0011 0.0025 0.0026 IR Inten -- 0.2705 0.2471 0.2669 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.07 -0.01 0.09 0.04 0.03 0.03 -0.01 2 9 0.01 0.07 0.06 -0.04 -0.06 -0.11 -0.03 -0.06 0.03 3 9 -0.07 0.05 -0.04 0.09 -0.04 0.07 0.01 0.17 -0.01 4 8 -0.04 -0.06 -0.06 -0.04 0.05 0.04 0.02 -0.05 -0.05 5 7 0.07 -0.11 0.06 -0.06 -0.01 0.06 -0.00 -0.05 -0.01 6 7 0.03 -0.18 0.08 -0.18 0.01 0.20 0.03 -0.07 -0.05 7 7 0.17 -0.21 0.11 0.06 -0.11 0.15 -0.03 -0.02 -0.01 8 7 -0.03 -0.00 -0.03 -0.03 0.01 -0.02 0.01 -0.06 -0.03 9 7 0.08 0.28 0.04 0.10 0.01 -0.15 -0.05 0.01 0.07 10 6 0.09 -0.24 0.11 -0.10 -0.05 0.26 0.01 -0.05 -0.05 11 6 0.15 -0.13 0.07 0.08 -0.08 0.03 -0.04 -0.02 0.01 12 6 0.03 -0.05 0.02 -0.09 0.04 -0.04 0.01 -0.07 0.00 13 6 -0.02 -0.02 -0.02 -0.05 0.02 -0.01 0.01 -0.05 -0.02 14 6 -0.04 0.01 -0.03 -0.04 0.00 -0.01 0.02 -0.07 -0.03 15 6 -0.08 0.03 -0.07 -0.01 -0.01 0.01 0.05 -0.07 -0.02 16 6 -0.04 -0.03 -0.04 -0.04 0.02 -0.00 0.02 -0.05 -0.03 17 6 -0.05 -0.11 -0.07 0.01 0.10 0.03 0.03 0.06 0.01 18 6 -0.03 -0.04 -0.04 -0.01 0.05 -0.00 0.01 0.00 -0.01 19 6 0.06 0.22 0.02 0.08 0.01 -0.12 -0.03 0.01 0.05 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 0.01 0.01 21 6 -0.03 0.01 -0.03 0.08 0.11 -0.01 0.08 0.20 0.03 22 6 -0.01 0.07 -0.02 0.11 0.10 -0.04 0.07 0.20 0.04 23 6 0.03 0.14 0.00 0.05 0.02 -0.09 -0.02 0.01 0.03 24 6 0.04 0.15 0.01 -0.03 -0.06 -0.11 -0.09 -0.19 0.01 25 6 0.02 0.08 -0.01 -0.05 -0.05 -0.08 -0.08 -0.18 -0.00 26 6 -0.03 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.03 0.02 -0.01 0.03 0.01 0.05 -0.02 28 6 -0.05 0.05 -0.02 0.05 -0.04 0.02 -0.00 0.11 -0.00 29 6 -0.03 0.11 0.02 0.06 -0.08 -0.03 -0.02 0.11 0.03 30 6 -0.01 0.11 0.05 0.02 -0.08 -0.07 -0.03 0.05 0.04 31 6 -0.01 0.07 0.03 -0.01 -0.05 -0.07 -0.02 -0.01 0.02 32 1 0.08 -0.30 0.14 -0.16 -0.06 0.37 0.02 -0.05 -0.07 33 1 0.20 -0.09 0.06 0.19 -0.11 -0.08 -0.06 -0.01 0.05 34 1 -0.03 -0.05 -0.05 -0.06 0.04 0.03 0.03 -0.06 -0.05 35 1 -0.03 0.03 -0.00 -0.04 -0.01 -0.03 0.01 -0.08 -0.04 36 1 -0.05 -0.15 -0.08 0.03 0.13 0.05 0.03 0.10 0.02 37 1 -0.06 -0.04 -0.05 0.13 0.17 0.02 0.15 0.35 0.03 38 1 -0.02 0.07 -0.02 0.17 0.16 -0.03 0.12 0.36 0.06 39 1 0.07 0.20 0.02 -0.07 -0.12 -0.14 -0.16 -0.33 0.01 40 1 0.03 0.08 -0.01 -0.11 -0.11 -0.09 -0.13 -0.33 -0.02 41 1 -0.06 -0.03 -0.06 0.02 0.01 0.07 0.02 0.05 -0.04 42 1 -0.03 0.14 0.03 0.08 -0.10 -0.03 -0.02 0.15 0.04 43 1 0.00 0.15 0.08 0.03 -0.11 -0.12 -0.05 0.04 0.06 44 1 0.06 0.00 0.03 -0.05 0.06 -0.13 -0.00 -0.08 0.03 45 1 -0.00 -0.07 0.01 -0.19 0.07 -0.04 0.04 -0.09 -0.00 46 1 -0.10 0.00 -0.09 -0.00 0.01 0.02 0.05 -0.07 -0.00 47 1 -0.10 0.05 -0.08 -0.00 -0.02 0.01 0.05 -0.08 -0.04 48 1 -0.08 0.07 -0.06 -0.01 -0.03 0.00 0.07 -0.08 -0.03 4 5 6 A A A Frequencies -- 34.2107 37.0753 48.6806 Red. masses -- 6.9913 8.7332 6.5402 Frc consts -- 0.0048 0.0071 0.0091 IR Inten -- 2.2959 0.5439 0.7186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.02 -0.03 0.04 0.07 0.04 0.21 0.03 2 9 0.08 0.08 0.01 -0.11 -0.16 -0.08 0.02 -0.03 0.02 3 9 0.09 -0.10 0.12 0.20 0.28 0.16 -0.01 0.01 -0.05 4 8 -0.06 -0.08 0.05 -0.06 -0.05 0.01 0.01 -0.09 -0.05 5 7 -0.01 -0.00 -0.00 -0.00 -0.04 -0.08 -0.02 -0.08 0.04 6 7 0.09 -0.03 -0.13 0.00 -0.03 -0.08 0.04 -0.15 -0.05 7 7 -0.12 0.11 -0.04 0.06 -0.15 -0.21 -0.12 0.08 0.17 8 7 -0.08 -0.03 0.00 -0.04 0.01 0.04 -0.03 -0.10 -0.05 9 7 0.15 0.15 -0.12 0.04 -0.02 -0.05 0.04 0.07 -0.03 10 6 0.02 0.03 -0.14 0.04 -0.10 -0.16 -0.03 -0.05 0.03 11 6 -0.13 0.08 0.05 0.04 -0.11 -0.16 -0.11 0.06 0.17 12 6 0.01 -0.04 0.06 -0.02 -0.00 -0.03 0.01 -0.11 0.01 13 6 -0.02 -0.03 0.05 -0.05 -0.03 0.00 0.02 -0.08 -0.03 14 6 -0.06 0.03 0.02 -0.06 -0.01 0.04 0.02 -0.09 -0.05 15 6 -0.13 0.05 -0.01 -0.09 -0.02 0.05 0.06 -0.12 -0.02 16 6 -0.08 -0.00 0.01 -0.04 0.02 0.05 -0.00 -0.03 -0.04 17 6 -0.07 -0.06 0.00 -0.02 0.04 0.06 0.02 0.21 0.04 18 6 -0.08 -0.05 -0.01 -0.02 0.02 0.04 -0.01 0.03 -0.01 19 6 0.09 0.10 -0.10 0.03 -0.01 -0.03 0.02 0.04 -0.03 20 6 -0.05 -0.05 -0.03 -0.01 0.01 0.03 -0.02 0.00 -0.01 21 6 0.02 0.03 -0.01 -0.04 -0.11 0.02 -0.07 -0.12 -0.02 22 6 0.07 0.07 -0.03 -0.03 -0.12 -0.00 -0.06 -0.11 -0.03 23 6 0.03 0.03 -0.07 0.01 -0.00 -0.01 -0.00 0.02 -0.02 24 6 -0.05 -0.06 -0.09 0.05 0.12 0.00 0.04 0.12 -0.01 25 6 -0.09 -0.10 -0.07 0.03 0.13 0.02 0.03 0.11 -0.00 26 6 0.03 -0.02 0.05 -0.03 -0.04 0.00 0.01 -0.04 -0.02 27 6 0.03 -0.07 0.08 0.04 0.08 0.06 0.01 -0.03 -0.04 28 6 0.09 -0.06 0.09 0.11 0.15 0.09 -0.00 0.00 -0.03 29 6 0.14 -0.00 0.07 0.09 0.10 0.06 -0.00 0.02 -0.00 30 6 0.14 0.04 0.05 0.01 -0.02 -0.00 0.01 0.01 0.02 31 6 0.08 0.03 0.04 -0.05 -0.08 -0.03 0.01 -0.02 0.01 32 1 0.07 0.03 -0.24 0.05 -0.11 -0.17 -0.00 -0.08 -0.01 33 1 -0.22 0.13 0.15 0.04 -0.14 -0.18 -0.17 0.14 0.27 34 1 -0.09 -0.08 0.05 -0.06 -0.02 0.02 0.01 -0.11 -0.06 35 1 -0.03 0.08 0.04 -0.06 -0.00 0.04 0.02 -0.11 -0.09 36 1 -0.07 -0.07 0.00 -0.01 0.06 0.07 0.03 0.34 0.08 37 1 0.05 0.07 0.02 -0.08 -0.20 0.03 -0.11 -0.22 -0.02 38 1 0.13 0.14 -0.02 -0.06 -0.22 -0.01 -0.10 -0.20 -0.04 39 1 -0.08 -0.09 -0.12 0.08 0.21 -0.00 0.08 0.22 -0.00 40 1 -0.15 -0.16 -0.08 0.06 0.22 0.03 0.06 0.19 0.01 41 1 -0.01 -0.11 0.09 0.06 0.12 0.09 0.01 -0.05 -0.06 42 1 0.19 0.01 0.08 0.14 0.16 0.08 -0.01 0.05 0.01 43 1 0.18 0.08 0.03 -0.01 -0.06 -0.03 0.01 0.03 0.04 44 1 -0.01 -0.05 0.10 -0.01 0.00 -0.05 -0.01 -0.12 0.04 45 1 0.07 -0.05 0.06 -0.02 0.04 -0.02 0.01 -0.15 -0.00 46 1 -0.15 0.01 -0.03 -0.10 -0.03 0.05 0.05 -0.11 0.04 47 1 -0.15 0.09 -0.02 -0.10 -0.00 0.07 0.05 -0.11 -0.04 48 1 -0.12 0.08 0.00 -0.10 -0.03 0.05 0.11 -0.14 -0.02 7 8 9 A A A Frequencies -- 61.7976 69.7463 78.3682 Red. masses -- 8.0545 5.8315 6.0769 Frc consts -- 0.0181 0.0167 0.0220 IR Inten -- 3.1835 0.2894 0.5389 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.14 0.02 -0.01 -0.02 -0.01 0.07 0.04 0.10 2 9 0.03 0.03 0.07 0.08 0.11 0.07 -0.01 0.07 -0.10 3 9 -0.05 -0.01 -0.03 -0.03 -0.07 -0.01 0.03 -0.04 0.01 4 8 0.05 0.04 0.04 -0.01 -0.05 -0.00 -0.08 -0.02 -0.06 5 7 0.00 0.03 -0.01 -0.07 -0.04 -0.02 -0.04 -0.01 -0.04 6 7 -0.06 0.19 0.12 -0.11 0.08 0.07 -0.07 -0.02 -0.01 7 7 0.05 -0.08 -0.17 -0.07 -0.09 -0.12 -0.04 0.02 0.04 8 7 -0.02 -0.14 -0.03 -0.01 -0.01 -0.01 0.03 -0.06 -0.06 9 7 0.12 0.30 0.06 -0.04 -0.15 -0.06 -0.08 0.04 0.24 10 6 -0.03 0.12 0.02 -0.11 0.05 0.01 -0.07 -0.00 0.04 11 6 0.07 -0.13 -0.18 -0.04 -0.14 -0.13 -0.03 0.01 -0.01 12 6 0.01 0.01 0.02 -0.05 -0.08 0.00 -0.05 0.01 -0.07 13 6 0.03 0.01 0.03 -0.02 -0.07 -0.01 -0.07 -0.00 -0.05 14 6 0.05 -0.02 0.00 -0.01 -0.10 -0.04 -0.09 0.04 0.01 15 6 0.10 -0.02 0.01 0.06 -0.12 -0.01 -0.25 0.10 -0.05 16 6 0.02 -0.02 -0.01 -0.02 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.02 0.02 -0.01 0.01 0.06 0.02 0.11 -0.02 0.03 18 6 -0.05 -0.12 -0.03 0.01 0.06 0.02 0.09 -0.06 -0.04 19 6 0.04 0.12 0.03 -0.01 -0.05 -0.03 -0.01 -0.01 0.13 20 6 -0.08 -0.18 -0.04 0.03 0.09 0.02 0.09 -0.07 -0.04 21 6 -0.09 -0.18 -0.04 0.03 0.07 0.02 0.05 -0.05 -0.05 22 6 -0.07 -0.12 -0.02 0.03 0.05 0.01 0.02 -0.04 -0.00 23 6 -0.04 -0.06 -0.01 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.05 -0.12 -0.01 0.03 0.09 0.00 0.08 -0.07 0.06 25 6 -0.08 -0.18 -0.03 0.04 0.12 0.01 0.11 -0.08 0.01 26 6 0.02 0.01 0.03 -0.01 -0.04 0.00 -0.05 -0.01 -0.06 27 6 -0.00 0.00 0.00 -0.04 -0.09 -0.02 -0.04 -0.04 -0.04 28 6 -0.03 0.01 0.00 0.01 -0.01 0.01 0.03 -0.00 -0.02 29 6 -0.03 0.03 0.03 0.10 0.15 0.07 0.09 0.08 -0.02 30 6 -0.01 0.03 0.05 0.13 0.19 0.09 0.08 0.10 -0.05 31 6 0.01 0.02 0.05 0.06 0.08 0.05 0.01 0.05 -0.07 32 1 -0.07 0.22 0.08 -0.14 0.13 0.06 -0.08 -0.00 0.07 33 1 0.13 -0.27 -0.31 -0.01 -0.25 -0.22 -0.00 0.02 -0.02 34 1 0.02 -0.03 -0.00 -0.01 -0.05 -0.01 -0.08 -0.04 -0.07 35 1 0.04 -0.04 -0.03 -0.01 -0.12 -0.08 -0.08 0.10 0.11 36 1 -0.03 0.08 -0.00 0.03 0.11 0.04 0.15 -0.01 0.06 37 1 -0.10 -0.20 -0.05 0.03 0.06 0.03 0.04 -0.04 -0.08 38 1 -0.06 -0.09 -0.02 0.03 0.02 0.01 -0.02 -0.02 -0.01 39 1 -0.04 -0.09 -0.00 0.03 0.10 -0.01 0.10 -0.07 0.09 40 1 -0.08 -0.20 -0.03 0.04 0.14 0.02 0.15 -0.10 0.02 41 1 -0.00 -0.01 -0.02 -0.09 -0.19 -0.06 -0.09 -0.09 -0.03 42 1 -0.04 0.03 0.03 0.14 0.23 0.10 0.15 0.12 -0.00 43 1 -0.01 0.05 0.07 0.19 0.31 0.14 0.13 0.16 -0.05 44 1 -0.01 -0.01 0.05 -0.08 -0.11 0.04 -0.03 0.02 -0.09 45 1 0.06 0.01 0.03 -0.00 -0.10 0.00 -0.08 0.02 -0.07 46 1 0.11 -0.00 0.04 0.06 -0.10 0.04 -0.26 0.05 -0.19 47 1 0.11 -0.04 -0.01 0.06 -0.12 -0.04 -0.25 0.13 0.01 48 1 0.13 -0.03 0.00 0.10 -0.14 -0.02 -0.35 0.16 -0.04 10 11 12 A A A Frequencies -- 93.5462 109.2566 143.1410 Red. masses -- 5.3040 5.8028 5.7986 Frc consts -- 0.0273 0.0408 0.0700 IR Inten -- 0.0777 0.2045 5.2762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 0.00 -0.02 -0.05 0.01 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 0.01 -0.09 0.04 0.07 -0.01 3 9 0.00 0.08 -0.07 -0.01 -0.00 -0.08 0.02 0.02 -0.02 4 8 -0.00 -0.17 -0.07 0.01 0.04 -0.05 0.01 0.01 -0.03 5 7 0.13 -0.07 -0.06 -0.00 0.02 -0.09 -0.06 0.00 0.05 6 7 0.07 0.12 0.08 -0.04 -0.05 -0.07 -0.04 -0.00 0.03 7 7 -0.01 0.15 0.08 0.03 0.05 0.08 -0.04 -0.06 -0.04 8 7 -0.02 0.02 0.02 0.03 0.11 0.12 0.05 -0.08 -0.00 9 7 0.02 -0.02 -0.05 0.17 0.07 -0.08 0.24 -0.07 -0.22 10 6 -0.02 0.25 0.16 -0.02 -0.04 0.03 -0.03 -0.04 -0.03 11 6 0.08 -0.04 -0.06 0.03 0.08 0.01 -0.06 -0.03 0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 -0.03 -0.03 0.03 13 6 0.04 -0.09 -0.03 -0.01 0.00 -0.06 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 0.01 0.01 -0.02 15 6 -0.20 0.04 0.00 0.06 -0.11 0.16 -0.13 0.14 -0.18 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 0.07 -0.08 -0.04 17 6 -0.03 -0.01 0.01 -0.04 -0.04 0.03 0.02 0.05 -0.01 18 6 -0.03 0.01 0.02 -0.02 0.04 0.09 0.02 -0.01 0.02 19 6 -0.00 -0.00 -0.02 0.04 -0.01 0.01 0.02 -0.02 0.05 20 6 -0.02 0.02 0.02 -0.05 -0.02 0.10 -0.03 0.00 0.09 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 -0.06 0.01 0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 -0.07 -0.00 0.16 24 6 -0.02 0.02 -0.00 -0.08 -0.09 0.05 -0.05 -0.01 0.16 25 6 -0.03 0.02 0.01 -0.08 -0.06 0.07 -0.02 -0.01 0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.04 -0.06 -0.05 -0.06 -0.10 0.03 0.05 -0.01 28 6 -0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.02 0.02 -0.00 0.08 0.15 -0.03 -0.02 -0.05 -0.05 30 6 -0.02 -0.03 0.02 0.08 0.14 -0.03 -0.02 -0.04 -0.04 31 6 0.01 -0.07 0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.09 0.41 0.27 -0.03 -0.08 0.07 -0.01 -0.04 -0.06 33 1 0.12 -0.17 -0.15 0.06 0.14 0.01 -0.07 -0.04 0.01 34 1 -0.00 -0.14 -0.06 0.06 0.11 -0.00 0.03 -0.01 -0.04 35 1 0.03 0.10 0.07 -0.01 -0.07 -0.01 0.02 0.07 0.11 36 1 -0.04 -0.03 0.00 -0.07 -0.11 -0.00 0.00 0.12 -0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 -0.07 0.01 0.07 38 1 0.00 0.01 0.01 -0.02 -0.09 0.08 -0.12 0.02 0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.03 -0.05 -0.02 0.19 40 1 -0.03 0.02 0.01 -0.09 -0.05 0.07 0.01 -0.02 0.14 41 1 0.03 -0.04 -0.09 -0.08 -0.12 -0.12 0.04 0.07 0.00 42 1 -0.03 0.06 0.01 0.14 0.24 0.01 -0.05 -0.10 -0.07 43 1 -0.03 -0.02 0.05 0.12 0.22 0.00 -0.03 -0.07 -0.06 44 1 0.12 -0.09 0.03 0.01 0.07 -0.22 -0.05 -0.05 0.05 45 1 0.20 -0.10 -0.02 -0.10 0.11 -0.12 -0.02 -0.07 0.02 46 1 -0.26 -0.07 -0.05 0.07 -0.08 0.24 -0.09 0.12 -0.41 47 1 -0.25 0.13 0.03 0.07 -0.11 0.19 -0.09 0.11 -0.12 48 1 -0.21 0.05 0.01 0.09 -0.21 0.13 -0.30 0.29 -0.13 13 14 15 A A A Frequencies -- 155.8385 163.0143 176.8728 Red. masses -- 8.2796 7.9452 7.4484 Frc consts -- 0.1185 0.1244 0.1373 IR Inten -- 8.5056 1.1364 2.1346 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.29 0.06 0.07 0.25 -0.03 -0.19 0.09 -0.14 3 9 0.11 0.17 0.04 0.08 0.12 0.05 0.01 -0.13 0.23 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.04 0.05 -0.01 -0.07 0.14 -0.10 -0.03 6 7 -0.03 -0.02 0.04 0.02 -0.00 -0.03 0.15 0.02 0.01 7 7 -0.08 -0.05 -0.03 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.08 -0.18 -0.02 0.02 -0.02 -0.05 9 7 0.01 0.16 0.11 -0.02 -0.21 -0.07 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.07 0.12 0.04 11 6 -0.07 -0.09 -0.00 0.05 0.02 -0.03 0.07 -0.05 -0.02 12 6 -0.01 -0.09 0.04 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.04 0.01 -0.03 -0.07 0.01 -0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.03 -0.08 0.08 0.10 -0.11 0.12 0.15 -0.05 -0.06 16 6 -0.01 0.06 0.02 -0.04 -0.02 0.04 -0.01 -0.06 -0.05 17 6 0.04 0.07 0.04 -0.07 -0.16 -0.01 0.06 0.08 0.01 18 6 0.06 0.16 0.05 -0.09 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.05 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.14 -0.01 0.04 0.05 -0.00 21 6 0.03 -0.00 0.01 -0.02 -0.03 0.01 -0.00 0.03 -0.01 22 6 -0.01 -0.13 -0.03 0.05 0.14 0.05 -0.06 -0.04 0.01 23 6 -0.03 -0.15 -0.06 0.07 0.18 0.08 -0.06 -0.06 0.03 24 6 -0.04 -0.11 -0.06 0.06 0.12 0.07 -0.02 -0.05 0.04 25 6 0.00 0.01 -0.02 0.00 -0.05 0.03 0.03 0.01 0.02 26 6 0.00 0.01 -0.03 -0.06 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.02 -0.05 -0.01 -0.04 -0.13 0.06 0.10 28 6 0.01 -0.01 -0.03 -0.01 -0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.18 -0.11 -0.05 -0.10 -0.09 0.02 0.00 0.02 30 6 -0.07 -0.14 -0.10 -0.04 -0.06 -0.10 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.02 0.05 -0.06 -0.13 0.08 -0.04 32 1 -0.05 0.03 -0.01 -0.01 0.05 0.07 0.04 0.23 0.07 33 1 -0.09 -0.13 -0.01 0.07 0.02 -0.04 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.07 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.12 -0.07 36 1 0.05 0.02 0.03 -0.07 -0.16 -0.01 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.05 -0.07 -0.02 -0.00 0.05 -0.02 38 1 -0.00 -0.17 -0.04 0.05 0.21 0.05 -0.09 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.09 0.17 0.10 -0.03 -0.07 0.05 40 1 -0.00 0.06 -0.02 -0.00 -0.11 0.03 0.06 0.02 0.03 41 1 0.04 0.07 -0.00 -0.05 0.01 -0.01 -0.18 0.05 0.16 42 1 -0.14 -0.28 -0.14 -0.05 -0.14 -0.11 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.12 -0.04 -0.07 -0.12 0.02 0.04 -0.13 44 1 -0.04 -0.11 0.11 0.03 0.04 -0.04 0.09 0.01 0.20 45 1 0.05 -0.16 0.02 0.03 0.03 -0.04 0.20 -0.09 0.07 46 1 -0.10 -0.14 0.21 0.08 -0.09 0.29 0.22 0.06 -0.02 47 1 -0.10 0.00 0.04 0.08 -0.10 0.08 0.22 -0.16 -0.10 48 1 0.10 -0.16 0.06 0.22 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 191.8986 205.3983 222.9146 Red. masses -- 4.4518 3.4060 1.3656 Frc consts -- 0.0966 0.0847 0.0400 IR Inten -- 1.6248 6.3856 0.6441 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.02 -0.04 -0.01 -0.02 -0.02 -0.02 -0.01 2 9 -0.06 -0.05 -0.14 -0.01 0.03 -0.07 -0.00 0.00 -0.00 3 9 -0.03 -0.08 -0.08 -0.00 0.00 -0.04 -0.01 -0.01 -0.01 4 8 0.03 -0.03 -0.10 0.01 0.01 -0.02 -0.00 0.01 0.02 5 7 -0.03 -0.02 0.17 0.01 -0.01 0.02 0.00 0.02 -0.03 6 7 0.04 0.03 0.11 0.03 0.01 0.02 -0.01 0.00 -0.02 7 7 -0.07 -0.07 -0.07 -0.00 0.00 -0.01 0.02 0.01 0.01 8 7 0.00 0.06 0.03 -0.04 -0.06 0.07 -0.03 -0.05 -0.01 9 7 -0.01 -0.04 -0.00 -0.07 -0.02 0.14 0.01 -0.00 0.04 10 6 0.01 0.01 -0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.10 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.03 -0.10 0.14 0.02 -0.02 0.02 -0.01 0.02 -0.02 13 6 0.04 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 14 6 0.02 0.05 0.02 0.01 -0.03 0.01 0.00 -0.02 -0.02 15 6 -0.03 -0.02 0.12 0.05 0.06 -0.10 -0.01 0.01 -0.05 16 6 0.01 0.08 0.04 -0.01 -0.07 0.01 -0.02 -0.05 -0.02 17 6 -0.03 -0.08 -0.02 -0.08 0.07 0.06 -0.01 0.05 0.02 18 6 -0.02 -0.03 -0.00 -0.08 0.00 0.10 -0.01 0.01 0.02 19 6 0.01 0.02 0.01 0.09 -0.02 -0.03 0.03 -0.02 0.00 20 6 -0.01 -0.04 -0.00 -0.07 -0.01 0.10 -0.01 0.01 0.03 21 6 -0.01 -0.02 -0.00 0.04 -0.05 0.12 0.02 -0.01 0.03 22 6 0.01 0.02 0.01 0.13 -0.04 0.03 0.03 -0.02 0.01 23 6 0.02 0.04 0.01 0.11 -0.01 -0.06 0.03 -0.02 0.00 24 6 0.01 0.02 0.01 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.01 -0.02 0.00 -0.09 0.02 0.02 -0.01 0.01 0.02 26 6 0.03 0.10 -0.01 0.00 0.03 -0.02 0.01 0.02 0.01 27 6 0.05 0.13 -0.01 0.01 0.03 -0.02 0.01 0.03 0.01 28 6 0.03 0.05 -0.04 0.01 0.02 -0.03 0.00 0.01 0.00 29 6 0.04 0.04 -0.06 0.01 0.01 -0.05 -0.01 -0.00 -0.00 30 6 0.04 0.04 -0.06 0.01 0.01 -0.05 -0.00 0.00 -0.00 31 6 0.01 0.04 -0.06 0.01 0.02 -0.04 0.00 0.01 0.00 32 1 0.06 0.05 -0.13 0.02 0.03 -0.01 -0.00 -0.01 0.02 33 1 -0.16 -0.15 0.09 -0.01 -0.03 0.01 0.04 0.04 -0.02 34 1 0.07 -0.03 -0.09 0.03 0.02 -0.01 -0.02 -0.01 0.00 35 1 0.04 0.06 -0.01 -0.00 -0.03 0.05 0.01 -0.01 -0.01 36 1 -0.04 -0.15 -0.04 -0.11 0.14 0.06 -0.01 0.10 0.04 37 1 -0.01 -0.02 -0.00 0.05 -0.10 0.20 0.02 -0.02 0.06 38 1 0.02 0.04 0.01 0.21 -0.08 0.04 0.04 -0.03 0.02 39 1 0.02 0.03 0.01 -0.02 0.05 -0.17 -0.01 -0.00 -0.03 40 1 -0.01 -0.03 -0.00 -0.16 0.04 0.01 -0.02 0.02 0.02 41 1 0.06 0.14 -0.00 0.01 0.04 -0.02 0.02 0.03 0.01 42 1 0.02 -0.00 -0.07 0.01 -0.00 -0.05 -0.02 -0.02 -0.01 43 1 0.02 0.00 -0.08 0.01 0.01 -0.05 -0.01 -0.01 -0.00 44 1 -0.03 -0.12 0.26 0.01 -0.01 0.05 0.00 0.02 -0.05 45 1 0.11 -0.24 0.11 0.03 -0.04 0.02 -0.02 0.05 -0.01 46 1 -0.20 -0.20 0.37 0.26 0.27 -0.43 -0.30 -0.30 0.30 47 1 -0.20 0.20 -0.04 0.26 -0.19 0.08 -0.30 0.32 -0.43 48 1 0.29 -0.10 0.09 -0.33 0.17 -0.07 0.53 0.03 -0.05 19 20 21 A A A Frequencies -- 228.8295 257.6751 277.0029 Red. masses -- 6.8548 6.1321 7.6423 Frc consts -- 0.2115 0.2399 0.3455 IR Inten -- 2.4189 0.2425 1.0485 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 -0.07 0.20 -0.01 0.04 -0.04 -0.11 0.11 -0.12 2 9 0.06 -0.05 -0.04 0.02 -0.01 0.07 0.01 -0.06 0.04 3 9 -0.03 0.02 -0.18 -0.07 -0.13 -0.01 0.03 0.06 0.02 4 8 -0.09 -0.03 0.08 -0.09 -0.11 -0.04 -0.12 -0.08 0.02 5 7 0.03 0.01 0.03 -0.01 -0.08 -0.19 -0.00 0.00 0.06 6 7 0.04 0.03 0.02 -0.09 -0.09 -0.11 0.02 0.02 0.04 7 7 0.02 0.01 -0.01 -0.03 0.02 0.06 -0.02 -0.02 -0.02 8 7 -0.14 -0.06 -0.08 0.01 0.09 0.02 -0.07 0.20 -0.05 9 7 0.08 0.04 -0.05 0.03 -0.05 0.04 0.17 -0.11 0.13 10 6 0.04 0.03 -0.01 -0.10 -0.02 0.05 0.01 0.01 -0.01 11 6 0.02 0.01 0.01 0.03 -0.03 -0.11 -0.03 -0.02 0.04 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.08 -0.00 0.00 0.02 13 6 -0.04 0.02 0.02 -0.03 -0.02 -0.03 -0.04 0.03 -0.01 14 6 -0.10 -0.00 -0.03 -0.03 0.01 -0.04 -0.06 0.09 -0.08 15 6 0.16 0.02 -0.07 0.00 -0.04 0.03 0.13 0.08 -0.07 16 6 -0.19 -0.05 -0.01 0.01 0.08 -0.00 -0.09 0.16 -0.07 17 6 0.06 0.01 0.12 -0.03 -0.03 -0.05 -0.09 -0.01 -0.14 18 6 0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.05 -0.07 19 6 -0.06 -0.04 0.04 0.05 0.00 0.04 0.14 -0.07 0.16 20 6 0.08 0.05 -0.05 -0.01 -0.03 0.00 0.02 -0.02 -0.04 21 6 0.02 0.06 -0.06 0.01 -0.04 0.01 0.08 -0.05 -0.01 22 6 -0.08 -0.01 -0.01 0.03 -0.01 0.02 0.09 -0.03 0.03 23 6 -0.08 -0.07 0.05 0.05 0.01 0.04 0.12 -0.06 0.13 24 6 0.00 -0.04 0.06 0.02 -0.01 0.03 0.07 -0.06 0.12 25 6 0.09 0.03 0.01 -0.00 -0.04 0.02 0.07 -0.06 0.07 26 6 0.09 0.03 -0.01 0.08 0.13 0.05 -0.02 -0.06 -0.02 27 6 0.11 0.09 -0.02 0.19 0.31 0.14 -0.08 -0.17 -0.05 28 6 0.05 0.04 -0.06 0.07 0.11 0.07 -0.03 -0.07 -0.01 29 6 0.01 0.00 -0.06 -0.03 -0.04 0.02 0.01 0.01 0.03 30 6 0.03 -0.00 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.01 31 6 0.08 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 -0.00 32 1 0.04 0.03 -0.02 -0.16 -0.00 0.16 0.03 0.02 -0.05 33 1 0.01 -0.00 0.02 0.09 -0.02 -0.16 -0.06 -0.04 0.05 34 1 -0.20 -0.08 0.04 -0.08 -0.04 -0.01 -0.19 -0.05 0.03 35 1 -0.11 -0.05 -0.11 -0.05 -0.02 -0.05 -0.06 0.06 -0.17 36 1 0.16 0.04 0.19 -0.06 -0.08 -0.08 -0.13 -0.09 -0.19 37 1 0.02 0.11 -0.10 0.01 -0.06 0.02 0.08 -0.07 0.01 38 1 -0.14 -0.01 -0.02 0.03 0.01 0.02 0.01 0.01 0.02 39 1 0.02 -0.07 0.12 0.02 -0.00 0.02 0.06 -0.06 0.09 40 1 0.16 0.03 0.02 0.01 -0.06 0.02 0.15 -0.11 0.08 41 1 0.14 0.11 -0.04 0.23 0.39 0.18 -0.11 -0.22 -0.06 42 1 -0.03 -0.04 -0.08 -0.13 -0.22 -0.05 0.06 0.10 0.06 43 1 -0.00 -0.04 -0.02 -0.06 -0.09 -0.01 0.02 0.03 0.03 44 1 0.02 0.05 0.05 -0.03 -0.03 -0.10 0.01 0.03 0.05 45 1 0.01 0.01 0.03 0.01 0.06 -0.05 -0.01 -0.04 0.00 46 1 0.32 0.24 -0.11 0.11 0.09 -0.05 0.16 0.15 0.07 47 1 0.31 -0.21 -0.10 0.11 -0.15 0.16 0.15 0.01 -0.20 48 1 0.08 0.07 -0.06 -0.17 -0.08 0.01 0.27 0.08 -0.07 22 23 24 A A A Frequencies -- 291.4627 297.2139 302.0390 Red. masses -- 4.9034 5.3857 6.4189 Frc consts -- 0.2454 0.2803 0.3450 IR Inten -- 0.3637 0.8533 6.9808 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.09 -0.02 -0.09 -0.06 -0.02 -0.02 -0.08 2 9 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.01 -0.00 -0.01 -0.01 -0.03 0.04 -0.09 4 8 0.01 0.01 -0.01 -0.08 -0.10 -0.05 0.04 0.25 0.29 5 7 0.01 -0.09 -0.05 -0.03 0.17 0.09 0.11 -0.21 -0.02 6 7 -0.00 -0.06 -0.03 -0.01 0.11 0.05 0.14 -0.09 -0.01 7 7 -0.07 -0.00 0.02 0.11 -0.00 -0.04 -0.11 0.03 0.02 8 7 0.06 0.17 0.07 0.00 0.01 -0.04 -0.01 -0.00 -0.04 9 7 -0.08 -0.08 -0.06 -0.02 -0.10 -0.01 0.03 -0.05 0.01 10 6 -0.05 0.00 0.02 0.07 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.07 -0.03 0.04 0.13 0.05 -0.03 -0.17 -0.01 12 6 -0.00 -0.03 -0.01 0.01 0.04 0.02 -0.04 0.03 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 15 6 0.13 0.15 -0.14 -0.09 -0.14 0.09 -0.14 -0.10 0.08 16 6 0.01 0.04 0.04 -0.03 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.07 0.06 0.09 0.08 0.25 0.06 0.02 0.13 -0.01 18 6 0.06 0.09 0.04 0.04 0.11 0.00 0.01 0.05 -0.02 19 6 0.01 0.17 -0.01 0.06 0.12 0.05 0.04 0.02 0.05 20 6 -0.02 -0.09 -0.02 -0.01 -0.06 -0.04 0.01 -0.02 -0.04 21 6 -0.09 -0.13 -0.04 -0.05 -0.13 -0.05 -0.00 -0.04 -0.04 22 6 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 23 6 0.03 0.17 0.00 0.06 0.12 0.04 0.04 0.03 0.04 24 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.06 -0.14 -0.04 -0.03 -0.14 -0.02 0.02 -0.05 -0.00 26 6 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.00 0.02 27 6 -0.02 -0.05 -0.02 0.02 0.03 0.01 0.02 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 -0.00 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 31 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 32 1 -0.07 0.05 0.05 0.10 -0.10 -0.08 -0.01 0.22 0.02 33 1 -0.03 -0.11 -0.04 0.05 0.19 0.07 -0.09 -0.27 -0.00 34 1 0.05 0.07 0.03 -0.09 -0.09 -0.04 -0.08 0.18 0.23 35 1 0.01 0.03 0.01 -0.06 -0.07 -0.04 -0.01 -0.01 -0.02 36 1 0.09 -0.01 0.08 0.10 0.36 0.10 0.02 0.19 0.00 37 1 -0.14 -0.20 -0.08 -0.09 -0.21 -0.07 -0.02 -0.07 -0.05 38 1 -0.03 0.03 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 39 1 0.00 0.00 0.02 0.01 -0.02 0.04 0.02 -0.02 0.04 40 1 -0.10 -0.22 -0.05 -0.03 -0.21 -0.02 0.04 -0.09 -0.00 41 1 -0.03 -0.06 -0.02 0.02 0.04 0.01 0.04 0.03 0.02 42 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.00 -0.01 43 1 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 44 1 0.01 -0.01 -0.01 -0.03 -0.01 0.03 0.11 0.20 -0.03 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.14 0.07 0.02 46 1 0.08 0.10 -0.05 -0.04 -0.08 0.05 -0.15 -0.12 0.05 47 1 0.07 0.15 -0.44 -0.03 -0.16 0.31 -0.14 -0.04 0.26 48 1 0.38 0.32 -0.09 -0.26 -0.29 0.05 -0.26 -0.21 0.05 25 26 27 A A A Frequencies -- 322.6232 345.6677 384.7324 Red. masses -- 7.4261 8.7071 3.8869 Frc consts -- 0.4554 0.6130 0.3390 IR Inten -- 4.8672 5.7620 5.0408 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.07 0.07 -0.02 -0.00 -0.01 -0.05 -0.07 2 9 0.03 -0.06 0.12 0.18 -0.21 0.28 -0.00 -0.06 -0.01 3 9 0.06 -0.09 0.13 0.08 -0.08 0.07 0.02 0.05 -0.02 4 8 0.32 0.25 -0.22 -0.23 0.16 -0.15 -0.02 0.01 -0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 -0.02 -0.02 -0.10 6 7 -0.03 -0.02 -0.02 0.11 -0.00 0.06 -0.08 -0.05 -0.07 7 7 0.00 -0.00 0.01 -0.05 0.01 -0.02 -0.02 -0.00 0.04 8 7 -0.11 0.02 -0.05 0.04 -0.07 -0.02 -0.02 -0.13 -0.03 9 7 0.06 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 -0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.02 -0.03 -0.09 0.04 0.00 -0.01 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.11 -0.00 0.04 -0.05 0.11 13 6 0.10 0.00 -0.07 -0.21 0.16 -0.11 -0.00 0.07 0.04 14 6 0.06 -0.03 -0.04 -0.13 0.03 -0.02 -0.00 0.15 0.10 15 6 -0.09 -0.04 -0.03 0.01 -0.02 0.04 0.06 0.15 0.18 16 6 -0.12 0.01 -0.02 0.04 -0.03 -0.01 0.02 0.01 0.03 17 6 -0.03 0.06 0.05 0.03 -0.02 -0.00 0.01 0.14 0.03 18 6 -0.04 0.03 -0.02 0.02 -0.03 0.00 -0.02 -0.03 -0.01 19 6 0.03 -0.01 0.07 0.00 0.00 -0.05 -0.02 -0.02 0.01 20 6 0.01 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.01 -0.02 21 6 0.02 -0.02 -0.05 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 0.02 0.01 -0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.05 0.02 27 6 -0.02 0.03 -0.03 -0.00 0.03 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.02 -0.07 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.05 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.09 0.04 0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.04 0.06 0.01 32 1 -0.03 -0.03 0.02 0.06 0.15 -0.05 -0.10 -0.05 0.09 33 1 0.02 0.02 -0.03 -0.09 -0.15 0.07 0.06 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.11 0.19 -0.12 0.02 -0.03 -0.06 35 1 0.15 0.06 -0.11 -0.25 -0.12 0.06 -0.00 0.15 0.13 36 1 0.02 0.08 0.08 0.03 -0.00 0.00 0.02 0.28 0.07 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 -0.00 0.04 -0.01 39 1 0.03 -0.03 0.05 -0.04 0.03 -0.06 0.02 0.01 0.01 40 1 0.09 -0.05 0.01 -0.11 0.06 0.02 0.05 0.02 -0.00 41 1 -0.01 0.05 -0.04 -0.01 0.03 -0.04 -0.05 -0.09 -0.02 42 1 -0.03 0.04 -0.01 0.02 0.02 -0.07 -0.00 -0.07 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.14 0.05 0.05 -0.01 44 1 -0.03 -0.10 0.07 0.06 0.29 0.07 -0.11 -0.12 0.40 45 1 0.12 -0.13 -0.03 -0.15 0.01 -0.04 0.36 -0.19 0.11 46 1 -0.09 -0.07 -0.18 0.00 0.02 0.19 0.09 0.22 0.27 47 1 -0.08 -0.01 0.12 0.00 -0.03 -0.03 0.09 0.10 0.19 48 1 -0.26 -0.04 -0.04 0.14 -0.09 0.02 0.09 0.06 0.16 28 29 30 A A A Frequencies -- 396.5178 403.3578 409.6672 Red. masses -- 4.1573 3.2654 5.4350 Frc consts -- 0.3851 0.3130 0.5374 IR Inten -- 5.0972 5.3546 7.1507 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.01 0.01 0.01 -0.01 2 9 0.04 0.09 0.03 0.03 0.06 0.02 0.09 -0.04 0.01 3 9 -0.04 -0.09 0.01 -0.04 -0.01 -0.11 0.03 -0.11 0.18 4 8 0.03 -0.07 -0.04 -0.03 0.09 -0.02 -0.01 -0.05 0.25 5 7 0.01 -0.03 0.05 -0.01 0.03 -0.05 -0.02 0.03 -0.04 6 7 0.02 -0.02 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.00 0.02 0.03 -0.01 -0.00 0.02 0.03 9 7 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.00 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.05 -0.05 0.03 0.04 0.04 -0.03 0.02 0.04 -0.03 12 6 -0.01 0.05 -0.12 0.02 -0.06 0.13 0.04 -0.08 0.09 13 6 0.05 -0.01 -0.00 -0.07 0.03 0.00 0.04 -0.04 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.02 0.02 -0.02 0.00 15 6 0.06 0.12 0.10 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.01 17 6 -0.00 0.10 0.03 0.01 -0.04 -0.02 -0.01 -0.01 0.00 18 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 23 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 24 6 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.02 -0.01 26 6 -0.03 -0.08 -0.03 -0.04 -0.03 -0.01 0.02 -0.01 -0.02 27 6 0.02 0.05 -0.00 0.02 -0.04 0.04 -0.09 0.09 -0.15 28 6 0.05 0.13 0.03 0.09 0.04 0.07 -0.09 0.14 -0.13 29 6 0.07 0.16 0.05 0.12 0.09 0.10 -0.05 0.17 -0.19 30 6 -0.09 -0.14 -0.04 -0.05 -0.15 -0.05 -0.07 0.01 -0.10 31 6 -0.09 -0.16 -0.05 -0.08 -0.12 -0.05 0.02 -0.03 -0.08 32 1 0.00 0.05 -0.04 -0.02 -0.06 0.05 -0.03 -0.07 0.04 33 1 -0.09 -0.09 0.04 0.08 0.09 -0.05 0.06 0.08 -0.04 34 1 0.04 -0.07 -0.04 0.03 0.10 -0.01 -0.22 -0.08 0.21 35 1 0.06 0.14 0.10 -0.06 -0.05 -0.02 0.04 -0.00 -0.00 36 1 -0.01 0.20 0.05 0.01 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.02 -0.05 -0.01 -0.01 0.03 0.01 0.02 -0.03 38 1 -0.01 0.05 -0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.01 39 1 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 40 1 0.06 0.02 -0.01 -0.03 -0.00 0.01 0.02 -0.03 -0.01 41 1 0.03 0.05 -0.02 -0.03 -0.07 0.09 -0.01 0.07 -0.30 42 1 0.11 0.27 0.09 0.22 0.19 0.14 -0.09 0.25 -0.17 43 1 -0.13 -0.19 -0.04 -0.06 -0.20 -0.12 -0.15 -0.03 -0.00 44 1 0.13 0.09 -0.43 -0.14 -0.10 0.53 -0.10 -0.16 0.34 45 1 -0.34 0.20 -0.11 0.43 -0.27 0.12 0.34 -0.21 0.08 46 1 0.08 0.16 0.14 -0.02 -0.03 -0.02 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 -0.02 -0.03 -0.06 -0.02 0.01 -0.02 48 1 0.10 0.11 0.10 0.01 -0.02 -0.03 -0.02 0.02 -0.01 31 32 33 A A A Frequencies -- 417.9367 442.6201 470.2743 Red. masses -- 2.9499 5.5193 12.8103 Frc consts -- 0.3036 0.6371 1.6692 IR Inten -- 0.0581 1.3979 1.6740 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.02 -0.07 0.01 -0.01 0.00 2 9 0.00 -0.00 -0.00 0.02 -0.01 0.03 -0.35 0.10 0.26 3 9 0.00 -0.00 0.00 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 -0.00 -0.00 0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.15 5 7 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 8 7 -0.00 0.00 0.00 0.00 0.06 0.25 -0.01 -0.00 0.01 9 7 -0.00 0.00 -0.00 0.03 0.05 -0.05 -0.00 0.01 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 -0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.12 0.07 0.02 0.02 -0.02 15 6 -0.00 -0.00 -0.01 -0.01 -0.04 -0.08 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.00 0.02 -0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.01 0.01 18 6 -0.00 -0.00 0.00 -0.11 -0.03 0.16 -0.00 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.08 0.07 -0.01 -0.02 -0.01 20 6 0.00 0.00 -0.00 0.05 -0.15 -0.11 -0.01 -0.02 0.00 21 6 -0.09 -0.19 -0.03 0.07 0.02 -0.14 0.00 -0.00 0.00 22 6 0.09 0.19 0.02 0.00 0.09 -0.05 0.01 0.01 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.02 0.12 0.03 0.02 0.01 0.01 0.00 25 6 0.09 0.19 0.02 0.15 -0.04 -0.09 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.00 0.01 0.02 0.03 -0.05 0.10 -0.19 28 6 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.26 -0.05 -0.26 29 6 -0.00 0.00 -0.00 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.27 0.10 0.17 32 1 0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.00 -0.00 0.02 0.02 0.01 -0.01 0.00 0.01 34 1 -0.01 0.00 0.01 0.10 0.20 0.07 -0.21 -0.07 0.10 35 1 -0.00 -0.01 -0.00 -0.05 -0.18 0.14 0.02 0.02 -0.01 36 1 -0.00 0.02 0.00 -0.29 0.09 0.02 0.00 0.02 0.02 37 1 -0.20 -0.41 -0.05 0.08 0.13 -0.23 0.01 0.01 0.00 38 1 0.19 0.41 0.05 -0.02 0.22 -0.05 0.02 0.03 0.01 39 1 -0.20 -0.41 -0.05 0.21 0.11 0.14 0.02 0.03 0.01 40 1 0.20 0.40 0.05 0.25 0.00 -0.07 0.01 0.01 0.00 41 1 0.00 0.00 -0.01 0.01 0.06 0.07 -0.15 0.08 -0.01 42 1 -0.00 0.00 -0.00 0.03 -0.08 -0.02 -0.24 0.13 0.02 43 1 -0.00 0.00 0.00 0.07 0.07 -0.04 0.11 -0.05 -0.09 44 1 -0.00 -0.00 0.01 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 0.01 -0.01 0.00 0.03 -0.02 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.11 -0.17 -0.00 0.00 0.00 47 1 -0.00 -0.00 -0.01 -0.06 -0.01 -0.20 -0.00 0.01 0.02 48 1 -0.00 0.00 -0.00 0.02 0.14 -0.03 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 483.0531 488.5930 542.7315 Red. masses -- 5.1103 3.5021 7.6101 Frc consts -- 0.7026 0.4926 1.3207 IR Inten -- 4.0307 2.0277 8.2223 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.01 0.02 -0.01 0.14 -0.05 0.06 2 9 0.01 0.01 0.02 -0.02 -0.04 -0.01 -0.00 0.01 -0.03 3 9 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.02 0.00 4 8 -0.00 0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.00 -0.05 5 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 6 7 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.03 -0.10 0.05 -0.02 -0.03 0.05 0.02 -0.00 0.03 9 7 -0.04 -0.10 -0.04 -0.02 -0.03 -0.02 0.22 -0.13 0.18 10 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 0.00 -0.01 0.00 -0.03 0.05 0.01 -0.02 0.03 0.04 13 6 -0.03 -0.01 0.01 0.01 0.03 0.03 -0.03 -0.00 0.04 14 6 -0.00 -0.02 0.09 0.03 -0.03 -0.00 -0.03 -0.03 0.04 15 6 0.02 0.05 0.04 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.00 -0.08 0.04 0.01 -0.03 0.01 0.03 -0.06 0.01 17 6 -0.09 -0.09 -0.02 -0.05 -0.03 0.01 -0.07 -0.02 0.06 18 6 -0.02 0.04 0.07 -0.02 0.01 0.05 -0.10 0.05 -0.04 19 6 0.08 0.27 0.07 0.01 0.09 0.03 0.16 -0.09 0.21 20 6 0.15 0.23 0.01 0.06 0.07 -0.00 -0.17 0.10 -0.16 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.09 0.07 -0.21 22 6 -0.08 -0.15 -0.05 -0.02 -0.05 -0.02 -0.06 0.05 -0.22 23 6 0.03 0.07 0.01 0.00 0.02 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.17 -0.02 0.00 -0.06 -0.01 -0.17 0.08 -0.04 25 6 0.07 0.02 -0.03 0.04 0.00 -0.02 -0.18 0.10 -0.08 26 6 -0.07 -0.09 -0.03 0.10 0.18 0.07 0.02 -0.02 0.04 27 6 0.03 0.08 0.02 -0.08 -0.13 -0.05 -0.01 0.01 -0.04 28 6 -0.00 -0.03 -0.02 0.04 0.07 0.02 -0.00 0.02 -0.04 29 6 -0.01 -0.05 -0.03 0.05 0.08 0.02 -0.02 0.02 -0.02 30 6 0.05 0.07 0.02 -0.08 -0.14 -0.06 0.02 -0.03 0.05 31 6 -0.06 -0.08 -0.04 0.11 0.19 0.07 0.03 -0.03 0.04 32 1 0.00 -0.01 -0.00 -0.02 0.02 0.01 -0.00 0.01 0.01 33 1 -0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.02 34 1 0.06 0.05 0.02 -0.01 -0.09 -0.07 0.19 0.22 0.10 35 1 -0.02 -0.02 0.14 0.01 -0.05 0.01 -0.05 -0.04 0.08 36 1 -0.14 -0.08 -0.05 -0.08 -0.03 -0.00 -0.07 -0.05 0.05 37 1 -0.04 -0.10 -0.09 -0.00 -0.03 -0.05 -0.06 0.07 -0.13 38 1 -0.20 -0.36 -0.08 -0.06 -0.11 -0.03 -0.24 0.14 -0.24 39 1 -0.13 -0.40 -0.02 -0.02 -0.13 0.01 -0.23 0.13 -0.23 40 1 0.02 -0.13 -0.04 0.03 -0.04 -0.02 -0.11 0.07 -0.07 41 1 0.11 0.23 0.09 -0.26 -0.43 -0.17 0.02 0.01 -0.09 42 1 -0.01 -0.03 -0.02 0.01 0.02 -0.00 -0.09 0.06 -0.02 43 1 0.15 0.24 0.07 -0.27 -0.48 -0.19 -0.02 -0.04 0.11 44 1 -0.01 -0.01 0.03 0.03 0.07 -0.13 -0.01 0.03 0.00 45 1 0.03 -0.03 0.00 -0.14 0.16 0.03 -0.04 0.08 0.05 46 1 0.02 0.05 0.02 -0.03 -0.07 -0.05 0.01 0.01 0.01 47 1 0.01 0.03 -0.03 -0.03 -0.00 0.04 0.00 -0.02 -0.03 48 1 0.05 0.11 0.06 -0.07 -0.03 -0.01 0.02 0.04 0.02 37 38 39 A A A Frequencies -- 550.2477 576.5208 578.9768 Red. masses -- 4.5668 7.0788 3.6465 Frc consts -- 0.8147 1.3862 0.7202 IR Inten -- 17.2462 1.8347 4.9739 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.01 -0.01 0.01 0.03 -0.02 -0.01 2 9 0.00 0.05 -0.11 -0.01 0.01 -0.02 -0.03 0.01 -0.06 3 9 0.08 -0.05 0.02 -0.00 -0.00 0.02 -0.01 -0.04 0.03 4 8 -0.05 0.04 -0.14 -0.01 0.02 0.01 -0.03 0.08 0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 6 7 0.01 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.04 0.04 7 7 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 8 7 0.03 0.02 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 0.01 9 7 -0.04 0.03 -0.03 0.09 0.01 -0.13 -0.03 -0.04 -0.01 10 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 11 6 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.03 0.04 12 6 -0.06 0.08 0.10 0.01 -0.02 -0.02 0.04 -0.11 -0.11 13 6 -0.07 0.02 0.09 0.01 0.01 -0.04 -0.04 -0.04 -0.13 14 6 -0.09 -0.03 0.03 -0.01 0.04 -0.05 -0.09 0.04 -0.03 15 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.03 0.00 16 6 -0.03 -0.07 -0.01 -0.01 0.02 -0.03 0.00 0.06 0.01 17 6 0.02 -0.01 -0.04 0.01 -0.02 -0.01 -0.01 0.03 0.03 18 6 0.04 0.01 -0.00 0.01 0.02 0.00 -0.03 -0.05 0.00 19 6 -0.04 -0.01 -0.05 -0.39 0.03 0.42 0.05 0.13 0.01 20 6 0.03 -0.02 0.03 -0.05 0.05 0.12 -0.02 -0.06 -0.00 21 6 0.01 -0.02 0.04 -0.07 -0.01 0.09 0.03 0.03 0.01 22 6 0.02 0.00 0.04 0.13 -0.02 -0.18 -0.01 -0.03 0.01 23 6 -0.01 0.01 -0.01 0.12 0.03 -0.13 -0.04 -0.09 -0.01 24 6 0.04 -0.00 0.01 0.18 -0.04 -0.16 -0.00 -0.03 -0.00 25 6 0.03 -0.03 0.02 -0.06 -0.02 0.09 0.03 0.04 0.01 26 6 0.08 -0.07 0.11 0.03 -0.00 -0.02 0.01 -0.11 -0.07 27 6 0.02 0.04 -0.10 0.03 -0.01 -0.01 0.05 -0.06 -0.03 28 6 -0.03 0.02 -0.13 -0.01 -0.01 0.00 0.08 0.16 0.06 29 6 -0.08 0.07 -0.04 -0.02 0.00 0.02 -0.08 -0.03 0.04 30 6 0.04 -0.10 0.20 -0.02 -0.00 0.03 -0.03 0.00 0.09 31 6 0.08 -0.14 0.14 0.00 -0.01 0.01 0.08 0.07 0.08 32 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.04 -0.02 -0.04 33 1 0.03 -0.03 -0.04 -0.01 0.00 0.01 -0.03 0.07 0.08 34 1 0.29 0.26 0.03 -0.06 -0.02 -0.02 0.06 0.35 0.18 35 1 -0.12 -0.05 0.06 -0.01 0.04 -0.06 -0.09 0.04 -0.02 36 1 0.02 -0.05 -0.05 0.02 -0.00 0.00 -0.03 0.09 0.04 37 1 0.00 -0.03 0.02 -0.06 -0.16 0.25 0.09 0.17 0.02 38 1 0.05 -0.01 0.05 0.27 -0.18 -0.16 0.05 0.08 0.02 39 1 0.05 -0.01 0.05 0.10 -0.07 -0.32 0.05 0.08 0.02 40 1 0.01 -0.03 0.01 -0.27 -0.02 0.05 0.09 0.17 0.02 41 1 0.14 0.08 -0.26 0.04 -0.00 -0.01 -0.00 -0.19 -0.12 42 1 -0.28 0.26 -0.00 -0.02 0.03 0.03 -0.29 -0.27 -0.05 43 1 -0.05 -0.06 0.43 -0.02 0.01 0.04 -0.16 -0.17 0.08 44 1 -0.03 0.11 0.07 -0.00 -0.01 0.03 -0.03 -0.11 0.11 45 1 -0.07 0.16 0.13 0.04 -0.07 -0.04 0.17 -0.31 -0.16 46 1 0.02 0.05 0.05 0.01 0.02 0.05 0.05 0.13 0.10 47 1 0.02 -0.07 -0.05 0.01 -0.00 0.04 0.05 -0.05 -0.07 48 1 0.04 0.00 0.01 0.00 -0.07 -0.02 0.09 0.01 -0.00 40 41 42 A A A Frequencies -- 581.1817 593.0355 612.7998 Red. masses -- 4.1061 4.3357 1.3060 Frc consts -- 0.8172 0.8984 0.2890 IR Inten -- 15.9813 6.0229 192.7195 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.08 -0.04 0.01 -0.01 0.01 0.01 2 9 0.00 0.02 -0.01 -0.01 0.03 -0.05 -0.01 -0.00 0.01 3 9 0.01 0.02 0.02 0.00 -0.00 0.05 -0.00 0.01 0.00 4 8 -0.03 -0.02 -0.01 -0.05 0.03 0.01 -0.01 -0.05 0.01 5 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 7 7 -0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 8 7 -0.04 0.01 0.02 -0.10 -0.05 0.05 0.01 -0.00 -0.01 9 7 -0.04 -0.08 -0.03 0.00 0.06 0.01 -0.00 0.00 -0.00 10 6 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.02 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 12 6 -0.01 0.05 0.04 0.03 -0.02 -0.05 0.02 -0.02 -0.02 13 6 0.04 0.07 -0.01 0.03 0.07 -0.12 0.02 -0.00 -0.01 14 6 0.06 0.03 -0.10 0.02 0.08 -0.13 -0.01 0.02 -0.02 15 6 -0.01 -0.06 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 0.02 16 6 0.03 0.11 -0.01 0.01 0.10 -0.02 -0.01 -0.07 -0.04 17 6 -0.02 0.04 0.06 -0.09 -0.02 0.09 0.01 -0.01 -0.01 18 6 -0.05 -0.07 0.00 -0.08 -0.02 0.07 0.01 0.01 -0.00 19 6 0.07 0.23 0.06 -0.04 -0.16 -0.08 -0.00 0.01 -0.00 20 6 -0.05 -0.11 -0.00 0.09 0.11 -0.01 -0.00 -0.01 0.00 21 6 0.03 0.06 0.02 0.04 -0.04 -0.03 0.00 -0.00 0.01 22 6 -0.00 -0.04 -0.01 -0.02 -0.00 0.05 0.00 -0.00 0.01 23 6 -0.07 -0.17 -0.03 0.05 0.16 0.05 -0.00 -0.01 -0.00 24 6 -0.00 -0.05 -0.02 -0.02 0.01 0.03 0.00 -0.00 0.00 25 6 0.03 0.07 0.02 0.02 -0.04 -0.05 0.00 -0.00 0.00 26 6 0.08 0.09 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.02 0.00 0.09 -0.03 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.16 -0.06 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.01 0.05 0.04 -0.04 0.03 0.09 0.02 0.02 0.01 30 6 -0.02 -0.02 0.02 -0.06 -0.01 0.06 -0.02 -0.00 -0.03 31 6 -0.05 -0.10 -0.02 -0.01 -0.05 0.02 -0.01 0.02 -0.02 32 1 -0.02 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 33 1 0.01 -0.05 -0.04 -0.02 -0.00 0.02 -0.00 -0.00 -0.00 34 1 -0.12 -0.14 -0.09 -0.13 0.05 -0.00 0.34 0.76 0.49 35 1 0.06 0.01 -0.15 0.01 0.06 -0.15 -0.01 0.03 0.01 36 1 -0.03 0.11 0.07 -0.17 0.12 0.08 0.01 -0.04 -0.01 37 1 0.16 0.31 0.06 -0.11 -0.29 -0.11 0.01 0.01 0.01 38 1 0.12 0.17 0.02 -0.19 -0.25 0.01 0.01 0.01 0.01 39 1 0.10 0.17 0.01 -0.12 -0.26 0.06 0.01 0.01 0.01 40 1 0.14 0.33 0.05 -0.06 -0.32 -0.07 0.00 0.01 0.00 41 1 0.12 0.15 0.05 0.14 0.04 -0.00 0.02 0.03 0.03 42 1 0.15 0.32 0.14 0.01 0.20 0.15 0.10 0.08 0.04 43 1 0.07 0.15 0.09 -0.04 0.06 0.13 0.00 0.01 -0.06 44 1 0.00 0.06 0.03 -0.01 -0.01 0.10 0.02 -0.04 -0.05 45 1 -0.01 0.06 0.04 0.12 -0.18 -0.09 -0.01 -0.00 -0.02 46 1 -0.05 -0.12 -0.07 -0.02 -0.02 0.03 0.01 0.05 0.08 47 1 -0.04 0.03 0.07 -0.01 0.02 0.09 0.01 0.00 0.04 48 1 -0.08 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 -0.00 43 44 45 A A A Frequencies -- 643.5112 650.9883 660.7388 Red. masses -- 3.2994 5.4599 4.8034 Frc consts -- 0.8050 1.3633 1.2356 IR Inten -- 14.7286 6.9534 8.5549 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.00 0.16 -0.03 -0.00 -0.09 0.02 0.03 2 9 0.00 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 0.01 -0.04 0.01 4 8 -0.04 -0.04 -0.01 0.09 -0.06 -0.03 -0.09 -0.04 -0.00 5 7 -0.01 0.02 0.02 -0.03 0.05 0.05 -0.04 0.09 0.10 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.04 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.02 0.03 0.03 -0.05 0.04 0.05 8 7 0.03 -0.02 -0.01 -0.17 0.06 -0.02 0.06 -0.05 0.01 9 7 0.00 0.01 0.01 -0.03 0.02 -0.04 0.02 -0.01 0.01 10 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.09 -0.09 12 6 -0.03 0.04 0.06 -0.03 0.06 0.10 -0.00 0.09 0.06 13 6 -0.01 -0.00 0.03 0.04 -0.01 0.10 0.06 0.12 -0.05 14 6 0.07 -0.05 -0.00 -0.06 0.09 -0.12 0.20 0.03 -0.04 15 6 0.00 -0.06 -0.07 -0.01 -0.00 -0.01 0.02 -0.00 0.00 16 6 0.09 0.25 0.09 -0.14 0.02 -0.12 0.08 -0.11 -0.05 17 6 0.03 0.06 0.00 -0.08 -0.02 0.07 0.02 -0.03 -0.02 18 6 -0.03 -0.18 -0.08 -0.07 0.01 0.01 0.04 0.09 0.04 19 6 0.01 -0.03 -0.02 -0.07 0.04 0.02 -0.01 0.00 0.04 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 21 6 -0.03 0.06 0.01 0.10 -0.05 0.04 0.03 -0.04 -0.02 22 6 -0.03 -0.02 -0.05 0.05 -0.04 0.10 0.01 0.01 0.03 23 6 0.04 0.06 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 24 6 0.01 -0.04 -0.00 -0.02 0.01 0.01 -0.05 0.04 -0.01 25 6 0.01 0.03 0.05 0.01 -0.00 -0.04 -0.03 0.00 -0.08 26 6 -0.04 -0.03 0.02 -0.09 -0.04 0.05 0.04 -0.03 -0.09 27 6 -0.04 -0.01 -0.01 -0.12 -0.01 -0.00 0.06 -0.11 -0.03 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.09 0.13 0.07 29 6 0.00 -0.03 -0.04 0.03 -0.07 -0.11 -0.10 -0.06 0.06 30 6 0.04 0.01 0.00 0.12 0.03 -0.02 -0.06 0.12 0.04 31 6 -0.01 -0.02 -0.00 -0.04 -0.05 -0.02 -0.05 -0.07 -0.05 32 1 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 0.01 33 1 0.04 -0.06 -0.07 0.09 -0.14 -0.16 0.12 -0.28 -0.26 34 1 0.22 0.42 0.27 0.24 0.16 0.11 -0.14 0.09 0.06 35 1 0.06 -0.08 -0.07 0.03 0.18 -0.21 0.14 -0.03 0.00 36 1 0.14 0.40 0.15 -0.19 0.04 0.02 0.04 -0.23 -0.06 37 1 -0.09 -0.08 0.02 0.10 -0.06 0.03 0.05 0.03 -0.04 38 1 -0.10 -0.21 -0.06 0.07 -0.03 0.10 0.02 0.09 0.04 39 1 -0.07 -0.20 -0.05 0.00 0.01 0.05 -0.02 0.11 0.00 40 1 -0.07 -0.09 0.04 0.04 -0.01 -0.04 0.01 0.05 -0.07 41 1 -0.06 -0.04 -0.02 -0.16 -0.08 -0.03 0.02 -0.18 -0.06 42 1 -0.05 -0.12 -0.08 -0.05 -0.27 -0.18 -0.20 -0.23 -0.00 43 1 0.04 0.00 0.00 0.13 0.03 -0.04 -0.04 0.15 0.05 44 1 -0.03 0.04 0.05 0.01 0.03 -0.08 -0.05 0.09 0.18 45 1 -0.03 0.08 0.08 -0.14 0.21 0.13 0.07 -0.05 0.02 46 1 -0.04 -0.16 -0.21 0.02 0.09 0.15 -0.10 -0.19 -0.08 47 1 -0.06 0.02 -0.10 0.04 -0.03 0.10 -0.08 0.20 0.22 48 1 -0.05 0.08 -0.03 -0.00 -0.23 -0.08 -0.13 -0.11 -0.03 46 47 48 A A A Frequencies -- 667.6052 681.3772 705.0375 Red. masses -- 6.9042 3.7170 3.6772 Frc consts -- 1.8130 1.0168 1.0769 IR Inten -- 1.6891 38.7627 32.5309 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 4 8 0.01 -0.01 -0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 -0.03 0.05 0.05 -0.11 0.14 0.16 0.05 -0.06 -0.07 6 7 0.02 -0.04 -0.04 0.08 -0.05 -0.08 -0.10 0.15 0.17 7 7 -0.02 0.03 0.03 -0.02 0.13 0.10 -0.11 0.14 0.16 8 7 -0.06 0.04 0.05 0.01 0.01 -0.00 -0.00 -0.01 -0.00 9 7 -0.04 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.05 0.01 -0.03 0.08 -0.18 -0.17 11 6 0.02 -0.04 -0.04 0.11 -0.11 -0.11 0.02 -0.06 -0.06 12 6 -0.00 0.02 0.01 -0.09 -0.09 -0.04 0.04 0.02 -0.02 13 6 0.03 0.03 -0.01 -0.02 -0.07 -0.04 0.00 0.02 0.00 14 6 0.00 0.04 -0.04 -0.11 -0.03 0.05 0.03 0.01 -0.01 15 6 -0.00 0.02 0.02 -0.01 0.02 0.02 0.00 -0.01 -0.01 16 6 -0.06 -0.11 -0.07 -0.02 0.03 0.05 0.01 0.00 -0.01 17 6 -0.06 -0.00 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.00 18 6 -0.03 0.04 0.04 0.00 -0.03 -0.02 0.00 0.02 0.01 19 6 0.14 -0.04 -0.20 -0.01 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.04 0.02 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.28 0.13 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.00 22 6 -0.09 0.08 -0.26 0.00 -0.01 0.02 -0.00 0.00 -0.00 23 6 0.04 -0.02 -0.06 0.00 0.01 0.00 -0.00 -0.01 -0.00 24 6 0.27 -0.13 0.07 -0.02 0.01 -0.01 0.00 0.00 0.00 25 6 0.08 -0.09 0.31 -0.01 0.01 -0.02 -0.00 -0.01 0.00 26 6 0.01 -0.00 -0.03 -0.00 -0.02 -0.03 -0.00 0.01 0.02 27 6 0.02 -0.03 -0.01 0.05 0.03 0.02 -0.03 0.01 -0.00 28 6 0.03 0.04 0.02 -0.05 -0.10 -0.03 0.00 0.01 0.00 29 6 -0.03 -0.02 0.02 0.02 0.05 0.03 0.02 -0.01 -0.03 30 6 -0.02 0.04 0.00 -0.05 -0.03 -0.03 0.04 -0.02 0.01 31 6 -0.02 -0.02 -0.02 0.04 0.09 0.02 -0.00 -0.02 0.01 32 1 0.00 -0.01 -0.00 0.11 -0.09 -0.11 0.30 -0.54 -0.54 33 1 0.08 -0.14 -0.14 0.32 -0.40 -0.45 0.07 -0.21 -0.18 34 1 -0.04 -0.05 -0.03 -0.02 -0.10 -0.05 -0.01 0.03 0.01 35 1 0.01 0.06 -0.03 -0.09 -0.01 0.06 0.02 -0.00 -0.02 36 1 -0.16 -0.11 -0.05 0.03 0.07 0.01 -0.01 -0.04 -0.01 37 1 -0.25 0.13 0.04 0.01 -0.02 0.00 -0.00 0.00 -0.00 38 1 -0.02 0.08 -0.24 -0.01 -0.03 0.01 0.01 0.02 -0.00 39 1 0.27 -0.09 0.03 -0.03 -0.01 -0.01 0.01 0.02 0.00 40 1 0.05 -0.05 0.31 -0.01 -0.00 -0.02 0.00 0.00 0.00 41 1 0.00 -0.06 -0.01 0.08 0.10 0.05 -0.03 -0.00 -0.01 42 1 -0.04 -0.07 -0.00 0.08 0.12 0.06 0.00 -0.01 -0.03 43 1 -0.01 0.05 -0.00 -0.07 -0.08 -0.06 0.05 -0.01 0.02 44 1 -0.02 0.00 0.01 -0.13 -0.16 -0.06 0.04 0.04 0.02 45 1 -0.02 -0.01 0.00 -0.14 -0.15 -0.06 0.09 0.03 -0.01 46 1 -0.00 0.04 0.09 0.06 0.12 0.04 -0.02 -0.04 -0.02 47 1 0.01 0.02 0.10 0.05 -0.12 -0.15 -0.02 0.04 0.04 48 1 -0.01 -0.11 -0.02 0.09 0.13 0.05 -0.03 -0.03 -0.02 49 50 51 A A A Frequencies -- 715.2868 725.2234 740.3851 Red. masses -- 5.4732 5.5083 4.6591 Frc consts -- 1.6499 1.7069 1.5047 IR Inten -- 16.6257 24.7030 11.8102 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.00 -0.05 0.02 0.03 -0.03 0.01 -0.01 2 9 -0.03 -0.00 0.03 -0.05 0.00 0.05 -0.02 0.03 0.03 3 9 -0.08 0.04 0.02 -0.11 0.05 0.04 -0.04 0.02 0.02 4 8 -0.07 0.03 -0.01 -0.08 0.05 0.00 0.02 0.03 0.02 5 7 -0.03 0.04 0.04 -0.02 0.05 0.05 -0.04 -0.00 0.01 6 7 0.03 -0.03 -0.03 0.02 -0.04 -0.02 0.02 0.02 -0.01 7 7 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.04 0.02 -0.00 8 7 -0.06 -0.22 -0.05 0.09 0.13 0.07 0.05 -0.04 0.02 9 7 -0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.01 0.03 0.03 -0.02 0.01 0.02 0.03 0.02 -0.00 11 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.01 12 6 0.00 -0.03 -0.06 0.06 -0.03 -0.10 -0.05 -0.14 -0.08 13 6 -0.01 0.01 -0.06 0.02 0.06 -0.09 -0.00 -0.02 -0.04 14 6 0.08 0.01 -0.03 0.09 0.07 -0.07 -0.14 -0.01 -0.00 15 6 0.01 -0.02 -0.03 0.01 0.03 0.02 -0.03 -0.00 0.01 16 6 0.08 0.20 0.06 0.04 -0.21 -0.10 0.04 0.01 0.05 17 6 -0.03 -0.06 -0.00 0.01 0.05 0.02 0.01 -0.00 -0.01 18 6 0.06 0.26 0.11 -0.04 -0.16 -0.03 0.02 0.00 0.03 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.01 -0.00 0.01 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.02 0.01 -0.00 22 6 0.02 0.07 -0.02 -0.03 -0.05 -0.01 -0.02 0.01 -0.01 23 6 -0.05 -0.10 -0.01 0.04 0.10 0.01 -0.01 0.00 -0.00 24 6 0.05 0.05 0.02 -0.04 -0.05 -0.02 -0.01 0.01 -0.02 25 6 -0.02 -0.10 -0.00 0.03 0.08 -0.01 0.00 0.00 -0.02 26 6 -0.06 -0.05 0.03 -0.04 -0.04 0.02 0.18 0.29 0.11 27 6 -0.08 0.07 -0.00 -0.07 0.07 -0.01 -0.04 -0.07 -0.04 28 6 -0.04 -0.01 -0.02 -0.05 0.01 -0.01 0.04 0.10 0.04 29 6 0.11 0.01 -0.10 0.13 -0.01 -0.12 -0.02 -0.10 -0.07 30 6 0.17 -0.14 0.04 0.22 -0.17 0.06 0.10 0.03 0.03 31 6 0.04 0.02 0.09 0.03 -0.01 0.10 -0.13 -0.23 -0.07 32 1 -0.03 0.09 0.07 -0.03 0.06 0.05 0.03 0.01 0.01 33 1 0.02 -0.03 -0.03 0.01 -0.07 -0.05 0.07 0.01 -0.02 34 1 -0.01 0.19 0.09 -0.25 -0.13 -0.12 -0.03 -0.07 -0.04 35 1 0.06 -0.03 -0.08 0.05 0.05 0.01 -0.16 -0.00 0.09 36 1 -0.10 -0.36 -0.12 0.04 0.07 0.04 0.02 -0.03 -0.00 37 1 -0.02 0.02 -0.03 0.01 0.05 -0.00 -0.02 0.02 -0.03 38 1 0.11 0.30 0.01 -0.11 -0.22 -0.03 -0.02 0.02 -0.01 39 1 0.17 0.27 0.06 -0.12 -0.22 -0.05 -0.00 0.01 -0.01 40 1 0.02 -0.01 0.01 0.00 0.05 -0.01 -0.01 0.01 -0.03 41 1 -0.03 0.13 -0.01 -0.03 0.12 -0.04 -0.22 -0.39 -0.19 42 1 0.08 0.02 -0.10 0.08 0.00 -0.12 0.07 0.03 -0.02 43 1 0.13 -0.20 0.03 0.19 -0.21 0.06 0.27 0.30 0.12 44 1 -0.04 -0.04 0.05 -0.00 -0.03 0.08 -0.05 -0.18 -0.16 45 1 0.05 -0.15 -0.09 0.13 -0.24 -0.16 -0.13 -0.12 -0.08 46 1 -0.04 -0.11 -0.12 -0.04 -0.02 0.10 0.07 0.16 0.11 47 1 -0.04 0.08 0.01 -0.02 0.14 0.23 0.06 -0.17 -0.14 48 1 -0.05 0.02 -0.02 -0.05 -0.21 -0.05 0.10 0.02 0.01 52 53 54 A A A Frequencies -- 758.9548 778.9226 787.8722 Red. masses -- 2.3880 4.5962 5.9712 Frc consts -- 0.8104 1.6430 2.1838 IR Inten -- 6.5145 28.2440 37.9121 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.01 0.01 -0.03 0.00 -0.01 0.01 2 9 -0.01 0.00 0.00 -0.08 0.03 0.05 -0.21 0.07 0.12 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.11 0.03 0.10 4 8 -0.01 0.01 0.00 0.06 -0.01 0.01 0.01 -0.02 -0.02 5 7 0.00 0.01 0.00 0.06 0.10 0.05 -0.01 -0.09 -0.07 6 7 -0.00 -0.01 -0.00 -0.05 -0.08 0.00 0.01 0.05 0.01 7 7 -0.01 -0.00 0.00 -0.10 -0.06 0.01 0.05 0.03 -0.00 8 7 0.02 0.07 0.03 0.02 -0.03 0.01 0.01 0.00 -0.01 9 7 -0.01 -0.02 -0.00 0.03 -0.02 0.02 -0.03 0.02 -0.03 10 6 -0.00 -0.00 0.00 -0.09 -0.05 0.02 0.04 0.02 -0.02 11 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 0.03 0.00 0.03 12 6 0.02 0.00 -0.01 0.29 0.18 -0.00 -0.22 0.02 0.14 13 6 0.01 0.01 -0.01 0.04 0.05 0.01 -0.02 -0.03 0.01 14 6 0.01 0.00 -0.00 -0.21 -0.02 0.04 0.03 -0.01 0.01 15 6 0.00 0.01 0.01 -0.05 -0.09 -0.06 0.01 0.03 0.03 16 6 -0.00 -0.06 -0.02 -0.01 0.03 0.07 0.01 -0.00 -0.01 17 6 -0.02 -0.07 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 18 6 -0.02 -0.09 -0.03 0.04 -0.00 0.03 -0.02 0.02 -0.02 19 6 0.02 0.05 0.01 0.02 -0.02 0.02 -0.02 0.01 -0.02 20 6 0.08 0.16 0.02 0.02 -0.02 0.02 -0.03 0.01 -0.03 21 6 -0.03 -0.07 -0.01 -0.04 0.02 0.02 0.05 -0.02 -0.03 22 6 0.04 0.08 0.01 -0.04 0.01 0.01 0.04 -0.02 -0.02 23 6 -0.08 -0.16 -0.02 -0.01 0.02 -0.01 0.02 -0.01 0.02 24 6 0.03 0.09 0.01 0.00 -0.00 -0.04 -0.01 -0.00 0.04 25 6 -0.04 -0.07 -0.02 0.01 0.00 -0.05 -0.01 0.00 0.06 26 6 0.01 0.00 -0.00 0.06 -0.04 -0.04 0.16 -0.11 -0.10 27 6 0.00 -0.00 -0.00 0.10 -0.05 -0.02 0.28 -0.14 -0.06 28 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.03 0.02 -0.01 29 6 0.01 -0.00 -0.01 0.03 0.01 -0.05 0.07 0.02 -0.13 30 6 0.01 -0.01 0.00 0.03 0.00 -0.04 0.05 0.01 -0.11 31 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.03 -0.00 32 1 -0.00 0.00 0.00 -0.09 0.00 0.01 0.05 -0.01 -0.01 33 1 -0.01 -0.01 -0.01 -0.13 -0.14 -0.08 0.02 0.13 0.10 34 1 -0.04 -0.03 -0.02 0.01 -0.06 -0.02 0.08 -0.04 -0.02 35 1 -0.00 0.00 0.02 -0.23 -0.02 0.10 0.04 0.01 0.00 36 1 0.14 0.70 0.26 0.03 -0.02 -0.00 -0.00 0.03 0.01 37 1 -0.15 -0.31 -0.03 -0.05 0.06 -0.03 0.07 -0.03 0.03 38 1 0.07 0.16 0.02 -0.01 0.01 0.02 0.01 -0.00 -0.03 39 1 0.08 0.18 0.03 0.01 -0.01 -0.02 -0.02 0.01 0.02 40 1 -0.14 -0.28 -0.04 -0.03 0.05 -0.06 0.05 -0.02 0.07 41 1 0.01 -0.00 -0.01 0.17 -0.02 -0.11 0.47 -0.07 -0.29 42 1 0.01 -0.00 -0.01 0.08 -0.05 -0.06 0.19 -0.09 -0.16 43 1 0.02 -0.01 0.00 0.03 -0.02 -0.09 0.07 -0.02 -0.21 44 1 0.01 0.01 0.01 0.29 0.21 0.07 -0.20 0.05 0.12 45 1 0.03 -0.02 -0.02 0.32 0.17 -0.00 -0.16 0.05 0.16 46 1 -0.00 0.01 0.03 0.08 0.12 0.06 0.00 0.02 -0.00 47 1 0.00 0.01 0.03 0.07 -0.33 -0.28 -0.00 0.03 0.01 48 1 -0.00 -0.02 -0.00 0.13 -0.03 -0.05 0.00 0.07 0.04 55 56 57 A A A Frequencies -- 790.9068 804.4076 808.5199 Red. masses -- 5.7952 1.8851 2.9081 Frc consts -- 2.1359 0.7187 1.1201 IR Inten -- 4.0240 47.7901 19.0325 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 0.04 -0.02 0.00 0.01 -0.06 -0.00 0.03 2 9 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.01 3 9 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 4 8 -0.03 0.02 0.01 0.03 -0.01 0.01 0.07 -0.03 0.02 5 7 0.01 0.06 0.04 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 6 7 -0.01 -0.04 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 7 7 -0.04 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 7 0.06 0.00 -0.05 0.05 -0.04 0.01 0.15 -0.05 0.02 9 7 -0.12 0.07 -0.11 0.01 0.00 0.00 -0.02 0.01 -0.02 10 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.15 0.02 -0.08 -0.02 0.00 0.02 -0.03 0.01 0.05 13 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 14 6 -0.00 -0.08 0.11 -0.04 0.05 -0.06 -0.11 0.11 -0.12 15 6 0.00 -0.02 0.02 -0.01 0.00 -0.02 -0.03 -0.02 -0.06 16 6 0.02 -0.01 0.03 0.07 0.01 -0.01 0.17 0.00 -0.02 17 6 -0.09 -0.00 -0.06 -0.05 -0.13 -0.05 -0.04 0.08 0.05 18 6 -0.08 0.10 -0.10 0.02 0.11 0.06 -0.05 -0.05 0.02 19 6 -0.09 0.05 -0.08 -0.00 -0.03 -0.01 -0.00 0.03 -0.01 20 6 -0.14 0.05 -0.12 -0.03 -0.07 -0.01 -0.00 0.06 -0.01 21 6 0.22 -0.07 -0.12 -0.00 0.01 -0.01 0.04 -0.02 -0.04 22 6 0.16 -0.08 -0.10 -0.03 -0.03 -0.02 0.04 0.02 -0.03 23 6 0.08 -0.02 0.07 0.03 0.07 0.01 -0.01 -0.06 0.01 24 6 -0.07 -0.01 0.19 -0.01 -0.04 -0.01 -0.01 0.03 0.04 25 6 -0.07 0.01 0.24 0.01 0.00 -0.01 -0.01 -0.00 0.04 26 6 0.02 0.06 0.02 -0.02 -0.02 -0.00 -0.04 -0.04 -0.00 27 6 -0.02 0.01 -0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 28 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 29 6 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.02 30 6 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.00 31 6 -0.01 -0.03 -0.00 0.01 0.01 0.00 0.01 0.02 -0.00 32 1 -0.03 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 33 1 -0.03 -0.09 -0.06 0.00 0.02 0.01 0.00 0.03 0.02 34 1 -0.06 0.00 -0.01 0.03 -0.05 -0.01 0.07 -0.15 -0.04 35 1 -0.06 -0.15 0.11 -0.02 0.10 0.01 -0.09 0.20 0.06 36 1 0.02 0.22 0.06 0.15 0.77 0.30 -0.13 -0.48 -0.15 37 1 0.31 -0.12 0.12 0.10 0.21 0.01 -0.02 -0.19 -0.03 38 1 0.03 -0.02 -0.13 -0.01 0.04 -0.01 -0.03 -0.02 -0.05 39 1 -0.11 0.05 0.06 0.03 0.04 0.02 -0.05 -0.03 0.01 40 1 0.22 -0.06 0.29 0.12 0.22 0.02 -0.03 -0.21 0.03 41 1 -0.08 -0.08 -0.02 -0.00 0.05 0.04 -0.00 0.09 0.07 42 1 0.01 0.05 0.02 -0.02 -0.03 -0.00 -0.04 -0.06 -0.01 43 1 0.04 0.05 0.05 -0.03 -0.03 -0.01 -0.06 -0.06 -0.03 44 1 0.12 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 45 1 0.16 -0.03 -0.09 -0.04 0.03 0.03 -0.06 0.08 0.07 46 1 -0.01 -0.08 -0.14 0.03 0.10 0.14 0.07 0.23 0.30 47 1 -0.03 -0.02 -0.11 0.04 -0.06 0.03 0.10 -0.19 0.00 48 1 -0.01 0.21 0.09 0.05 -0.17 -0.07 0.13 -0.36 -0.17 58 59 60 A A A Frequencies -- 846.1141 870.4695 878.7068 Red. masses -- 1.4655 1.4689 2.8344 Frc consts -- 0.6182 0.6558 1.2895 IR Inten -- 51.2090 14.0849 25.0150 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 7 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.05 0.01 0.03 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.00 0.00 0.00 0.04 -0.02 0.07 0.13 -0.10 0.20 18 6 -0.00 0.00 0.00 0.01 -0.04 0.00 0.06 -0.06 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 20 6 0.00 -0.00 0.00 0.02 0.05 0.00 0.03 0.02 0.01 21 6 -0.00 0.00 0.00 -0.03 -0.10 -0.03 0.05 0.01 -0.05 22 6 -0.00 0.00 0.00 -0.03 -0.08 -0.04 0.04 0.03 -0.09 23 6 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.03 0.02 0.02 24 6 0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.11 -0.04 0.04 25 6 0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.09 -0.05 0.05 26 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 28 6 0.04 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.05 -0.09 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.09 -0.04 0.00 -0.00 0.00 0.01 -0.01 0.01 31 6 0.05 0.08 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 1 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.03 0.06 0.06 34 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.01 0.02 0.04 -0.04 36 1 -0.01 -0.00 -0.00 0.10 -0.06 0.10 0.30 -0.19 0.28 37 1 -0.00 -0.00 -0.00 0.30 0.54 0.07 -0.03 -0.21 -0.01 38 1 -0.00 -0.00 0.00 0.26 0.56 0.04 -0.14 -0.16 -0.13 39 1 0.00 -0.00 0.00 -0.16 -0.24 -0.05 0.11 0.52 0.02 40 1 -0.00 -0.00 -0.00 -0.13 -0.26 -0.01 0.17 0.44 0.12 41 1 -0.04 -0.07 -0.03 -0.00 0.01 0.00 -0.00 0.04 0.02 42 1 0.33 0.57 0.22 0.00 0.00 0.00 -0.00 0.01 0.02 43 1 0.33 0.57 0.21 0.00 0.00 0.00 0.02 -0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.02 0.02 47 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 0.00 48 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.06 -0.03 61 62 63 A A A Frequencies -- 888.8377 890.2582 904.8730 Red. masses -- 1.5240 1.9005 3.6290 Frc consts -- 0.7094 0.8875 1.7507 IR Inten -- 18.4653 30.0276 20.6845 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.01 -0.01 0.01 2 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.02 -0.03 3 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.06 0.02 0.04 4 8 0.02 -0.02 0.01 0.00 -0.00 0.00 0.12 -0.12 0.04 5 7 -0.02 0.02 0.02 -0.00 0.01 0.01 0.01 -0.05 -0.05 6 7 0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 0.02 7 7 -0.02 0.03 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.02 8 7 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 10 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.04 0.02 11 6 0.07 -0.12 -0.11 0.01 -0.03 -0.03 -0.03 0.03 0.08 12 6 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.15 0.16 0.03 13 6 0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.05 0.05 -0.15 14 6 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.04 -0.04 0.04 15 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.03 16 6 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.03 -0.01 0.02 17 6 0.00 -0.00 -0.01 -0.05 0.07 -0.05 -0.00 0.02 -0.05 18 6 0.01 0.01 0.00 -0.05 -0.06 -0.05 0.00 -0.00 -0.01 19 6 0.00 0.01 0.00 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.02 -0.00 0.05 0.13 0.01 -0.00 0.00 -0.00 21 6 0.00 0.01 0.00 -0.04 -0.05 0.01 -0.00 -0.00 0.00 22 6 0.00 0.01 -0.00 -0.02 -0.04 0.03 -0.00 -0.00 0.00 23 6 -0.01 -0.02 -0.00 0.03 0.08 0.01 0.00 0.00 0.00 24 6 0.01 0.02 0.00 -0.01 -0.09 -0.03 0.00 -0.00 -0.00 25 6 0.01 0.02 0.00 -0.02 -0.09 -0.03 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.02 0.06 -0.13 27 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.06 0.08 -0.10 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 29 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.13 30 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.07 -0.07 0.08 31 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.01 32 1 -0.05 0.10 0.09 -0.01 0.02 0.02 0.09 -0.10 -0.15 33 1 -0.34 0.61 0.62 -0.08 0.14 0.14 0.13 -0.28 -0.22 34 1 -0.02 0.01 0.02 -0.01 -0.02 -0.01 -0.09 0.05 0.09 35 1 -0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.07 -0.06 0.08 36 1 0.01 0.03 -0.00 -0.15 -0.06 -0.15 -0.03 0.03 -0.07 37 1 -0.02 -0.04 -0.00 0.10 0.25 0.03 0.00 0.01 -0.00 38 1 -0.02 -0.04 -0.01 0.15 0.27 0.08 0.01 0.01 0.01 39 1 -0.06 -0.12 -0.02 0.31 0.54 0.09 0.00 -0.00 0.00 40 1 -0.05 -0.10 -0.01 0.23 0.46 0.03 0.00 -0.00 -0.00 41 1 -0.03 0.00 -0.00 -0.01 -0.02 -0.01 -0.12 0.06 -0.03 42 1 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.07 -0.02 0.14 43 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.15 -0.06 -0.06 44 1 -0.06 0.03 0.08 -0.00 0.00 0.01 -0.22 0.25 0.45 45 1 0.04 -0.04 -0.02 0.01 -0.00 -0.00 0.18 -0.15 -0.03 46 1 0.01 0.02 -0.01 0.00 0.01 -0.00 0.05 0.10 -0.01 47 1 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.03 -0.15 -0.18 48 1 0.01 0.04 0.02 0.01 0.02 0.01 0.07 0.18 0.09 64 65 66 A A A Frequencies -- 914.2218 919.6518 940.7608 Red. masses -- 1.3834 1.4109 5.0227 Frc consts -- 0.6813 0.7031 2.6191 IR Inten -- 28.4290 5.2308 4.3241 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.04 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 6 7 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 0.04 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 0.00 -0.00 0.07 -0.12 -0.12 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 -0.00 12 6 0.00 -0.03 -0.00 -0.01 0.01 0.00 0.00 0.02 -0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 14 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.06 0.01 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.07 0.01 -0.07 17 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.14 -0.10 0.34 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.09 -0.12 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.02 0.03 0.00 -0.00 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 28 6 0.03 0.05 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 29 6 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 30 6 0.01 0.02 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 31 6 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 32 1 -0.00 -0.00 0.01 -0.36 0.63 0.63 0.00 0.01 -0.00 33 1 0.00 0.01 0.01 0.07 -0.12 -0.12 -0.01 -0.00 -0.00 34 1 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.00 35 1 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.07 -0.17 -0.06 36 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.15 -0.19 0.52 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.10 38 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.03 -0.12 0.15 39 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.03 -0.06 41 1 0.45 0.77 0.29 -0.01 0.00 -0.01 0.03 0.07 0.01 42 1 0.10 0.18 0.08 -0.00 -0.00 0.01 0.01 0.03 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.00 -0.01 -0.00 -0.05 -0.03 44 1 0.01 -0.04 -0.06 -0.01 0.02 0.02 -0.01 0.03 0.05 45 1 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.01 -0.00 46 1 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.06 -0.15 47 1 -0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.06 -0.08 48 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.03 0.32 0.17 67 68 69 A A A Frequencies -- 963.0685 968.6610 989.5070 Red. masses -- 2.3044 1.4509 6.7795 Frc consts -- 1.2593 0.8021 3.9110 IR Inten -- 18.5523 8.5619 15.9885 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 3 9 -0.05 0.02 0.04 0.02 -0.00 -0.02 0.01 -0.00 -0.00 4 8 -0.05 0.05 0.00 0.02 -0.02 -0.00 -0.00 -0.01 -0.00 5 7 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.04 -0.09 0.11 6 7 -0.04 0.03 -0.05 0.01 -0.01 0.02 -0.15 -0.17 0.09 7 7 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.21 0.36 -0.23 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.29 -0.03 -0.14 11 6 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.18 -0.04 0.14 12 6 0.07 -0.10 0.12 -0.03 0.03 -0.05 0.03 -0.00 0.01 13 6 0.03 0.00 0.03 0.00 0.03 -0.01 0.02 0.03 -0.00 14 6 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.02 0.03 15 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.10 0.01 0.01 0.04 -0.01 -0.01 0.00 27 6 -0.01 0.04 -0.13 -0.02 -0.06 0.03 0.00 -0.00 0.02 28 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.00 0.00 0.00 29 6 0.05 -0.01 0.15 0.04 0.11 -0.02 -0.00 0.01 -0.02 30 6 0.00 -0.08 0.00 -0.06 -0.07 -0.04 -0.00 0.00 0.00 31 6 -0.02 0.03 -0.00 0.02 0.00 0.01 0.00 -0.00 0.00 32 1 -0.03 -0.09 0.03 0.01 0.03 -0.01 -0.39 -0.26 0.03 33 1 0.02 0.04 -0.01 -0.00 -0.02 0.00 -0.20 -0.40 0.29 34 1 -0.05 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 35 1 0.01 0.02 0.02 -0.02 -0.02 0.00 0.00 0.03 0.05 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 39 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 0.05 0.09 -0.17 0.11 0.19 0.16 -0.02 -0.04 0.02 42 1 -0.21 -0.35 0.02 -0.29 -0.50 -0.25 0.01 0.03 -0.01 43 1 0.35 0.31 -0.06 0.25 0.54 0.28 -0.03 -0.02 0.03 44 1 0.24 -0.11 -0.39 -0.10 0.01 0.12 0.07 0.06 0.04 45 1 -0.35 0.26 0.18 0.11 -0.11 -0.07 -0.00 -0.08 -0.02 46 1 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 47 1 0.01 -0.04 -0.03 -0.00 -0.01 -0.01 0.01 -0.05 -0.03 48 1 0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.03 -0.02 70 71 72 A A A Frequencies -- 1004.1429 1005.6157 1016.0828 Red. masses -- 2.3846 1.4466 1.3521 Frc consts -- 1.4166 0.8619 0.8225 IR Inten -- 2.6745 0.2904 0.5233 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.05 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 5 7 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 7 7 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.03 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 12 6 -0.04 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.10 0.09 0.03 0.03 0.03 0.01 -0.00 -0.00 -0.00 14 6 0.06 0.10 0.15 0.02 0.03 0.05 -0.00 -0.00 -0.01 15 6 -0.05 -0.12 -0.11 -0.02 -0.04 -0.03 0.00 0.00 0.00 16 6 -0.05 -0.02 0.05 -0.02 -0.01 0.02 0.00 -0.00 -0.00 17 6 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 18 6 -0.02 0.02 -0.06 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 19 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 20 6 -0.02 0.03 -0.03 -0.02 -0.02 -0.01 0.01 0.02 0.00 21 6 -0.03 -0.05 0.00 0.05 0.10 0.02 0.01 0.02 -0.00 22 6 0.02 0.05 0.05 -0.06 -0.10 -0.00 -0.01 -0.02 0.00 23 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 24 6 0.04 -0.00 -0.01 0.01 -0.01 -0.01 0.05 0.10 0.01 25 6 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.11 -0.01 26 6 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 27 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.03 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 33 1 0.04 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.08 0.05 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.00 35 1 0.18 0.34 0.36 0.05 0.10 0.10 -0.01 -0.01 -0.01 36 1 0.08 -0.01 0.06 0.01 -0.01 0.02 -0.01 -0.01 -0.01 37 1 0.13 0.27 0.05 -0.29 -0.58 -0.05 -0.04 -0.09 -0.02 38 1 -0.13 -0.31 0.01 0.29 0.61 0.09 0.03 0.09 0.01 39 1 0.00 -0.10 -0.02 0.05 0.08 0.01 -0.28 -0.59 -0.09 40 1 0.04 0.06 0.01 -0.04 -0.08 -0.01 0.29 0.65 0.08 41 1 -0.05 -0.08 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.01 42 1 0.03 0.03 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 43 1 -0.04 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 44 1 -0.11 -0.10 -0.01 -0.03 -0.03 -0.00 0.01 0.00 -0.00 45 1 -0.01 -0.13 -0.06 -0.00 -0.04 -0.02 -0.01 0.01 0.00 46 1 0.06 0.08 0.08 0.02 0.02 0.02 -0.00 0.00 -0.00 47 1 0.09 -0.36 -0.19 0.03 -0.11 -0.06 -0.00 0.01 0.00 48 1 0.14 -0.25 -0.15 0.04 -0.07 -0.04 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1034.9119 1045.6737 1047.5579 Red. masses -- 2.6040 2.0939 2.8930 Frc consts -- 1.6432 1.3489 1.8705 IR Inten -- 17.7550 28.3113 7.7891 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.03 -0.02 0.01 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.05 0.02 -0.02 -0.02 -0.01 0.00 -0.00 0.01 6 7 -0.07 0.09 -0.12 -0.00 0.03 -0.03 -0.01 0.01 -0.02 7 7 0.02 -0.01 0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.05 -0.01 -0.00 -0.02 -0.01 0.04 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 0.02 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.04 0.04 0.00 -0.03 0.04 -0.00 -0.00 0.00 12 6 0.03 -0.04 0.09 -0.01 -0.04 -0.07 0.01 0.00 0.02 13 6 0.09 0.14 -0.10 -0.00 0.15 0.09 -0.02 -0.02 -0.03 14 6 -0.05 -0.01 -0.02 -0.11 0.07 0.03 0.00 -0.02 -0.02 15 6 -0.01 -0.03 0.06 0.10 -0.02 -0.05 -0.00 0.02 0.00 16 6 0.01 -0.01 -0.03 -0.05 -0.01 0.07 0.01 0.00 0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.00 -0.02 18 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 20 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 -0.02 21 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.13 -0.05 -0.14 22 6 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.10 0.03 0.17 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.03 24 6 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.14 -0.05 -0.14 25 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.10 0.03 0.17 26 6 -0.04 -0.01 -0.06 -0.01 -0.03 0.00 -0.00 0.01 -0.01 27 6 0.03 -0.03 0.11 0.01 0.02 -0.03 0.00 -0.01 0.01 28 6 -0.02 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.02 0.05 -0.12 0.00 -0.02 0.04 -0.00 0.01 -0.02 30 6 0.02 -0.02 0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 31 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 -0.15 0.12 0.01 -0.02 0.02 -0.01 -0.02 0.02 33 1 0.01 -0.05 0.04 0.00 -0.03 0.04 -0.01 -0.01 0.00 34 1 -0.21 0.09 0.03 0.09 -0.04 0.01 -0.01 0.00 0.00 35 1 -0.18 -0.20 -0.07 -0.34 -0.29 -0.16 -0.01 -0.02 -0.00 36 1 -0.04 0.02 -0.02 -0.04 0.02 -0.02 0.09 -0.02 0.01 37 1 0.00 0.01 0.02 0.00 0.01 -0.03 0.04 0.03 -0.45 38 1 0.01 -0.01 -0.02 -0.02 0.01 0.01 -0.38 0.17 0.14 39 1 -0.01 0.02 0.03 0.00 -0.00 -0.03 0.07 0.06 -0.43 40 1 0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.43 0.14 0.12 41 1 -0.19 -0.14 0.36 0.03 -0.04 -0.17 -0.02 -0.00 0.07 42 1 -0.08 0.13 -0.11 0.02 -0.00 0.05 -0.02 0.02 -0.02 43 1 -0.15 -0.07 0.30 0.04 -0.01 -0.11 -0.02 -0.01 0.05 44 1 0.18 0.03 -0.19 -0.09 -0.13 -0.02 0.05 0.04 -0.01 45 1 -0.29 0.03 0.07 0.02 -0.14 -0.10 -0.03 0.03 0.02 46 1 0.02 -0.04 -0.16 -0.15 -0.41 -0.19 -0.00 0.03 0.04 47 1 -0.04 -0.06 -0.19 -0.12 0.39 0.26 0.01 0.02 0.03 48 1 -0.00 0.30 0.16 -0.25 -0.16 -0.09 0.00 -0.02 -0.01 76 77 78 A A A Frequencies -- 1063.0629 1080.3616 1105.6335 Red. masses -- 3.4648 2.1380 2.3073 Frc consts -- 2.3070 1.4703 1.6618 IR Inten -- 75.7826 32.3545 77.9213 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.06 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 6 7 0.11 -0.16 0.23 -0.01 0.02 -0.03 -0.00 0.00 -0.00 7 7 -0.04 0.02 -0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 0.01 -0.00 -0.00 0.01 0.01 -0.03 -0.13 -0.01 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.04 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.16 -0.16 0.00 -0.04 0.05 0.00 -0.00 0.01 12 6 -0.05 -0.09 0.05 -0.01 0.02 -0.05 0.00 -0.02 -0.02 13 6 0.09 0.13 0.01 0.10 0.04 0.07 0.02 0.09 0.03 14 6 -0.04 0.03 -0.01 -0.01 0.02 -0.04 -0.02 -0.05 -0.04 15 6 -0.00 -0.04 0.04 -0.04 -0.06 0.09 -0.02 0.02 0.03 16 6 0.01 -0.00 -0.02 0.04 0.01 -0.10 0.12 0.01 -0.07 17 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.03 0.07 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.08 0.05 -0.07 21 6 0.01 -0.01 -0.01 0.03 -0.01 -0.03 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.03 -0.03 -0.04 0.01 -0.06 0.09 -0.00 -0.04 0.04 27 6 0.02 0.00 0.03 -0.04 0.05 -0.04 -0.02 0.03 -0.02 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.01 0.01 -0.03 0.02 -0.03 0.05 0.01 -0.02 0.02 30 6 0.01 -0.01 0.02 -0.04 0.04 -0.05 -0.02 0.02 -0.02 31 6 0.00 0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 0.01 32 1 0.05 0.28 -0.25 0.00 -0.02 0.03 -0.00 -0.01 0.01 33 1 0.20 0.36 -0.25 -0.04 -0.09 0.06 0.00 -0.00 0.01 34 1 -0.10 0.04 0.00 0.02 -0.01 -0.02 0.03 -0.04 -0.02 35 1 -0.14 -0.12 -0.07 0.03 0.03 -0.18 -0.19 -0.21 0.16 36 1 -0.06 0.03 -0.03 -0.24 0.10 -0.10 0.68 -0.25 0.23 37 1 0.00 0.01 -0.05 0.00 0.03 -0.14 0.02 -0.06 0.20 38 1 -0.04 0.02 -0.01 -0.08 0.04 -0.04 0.04 -0.02 0.05 39 1 -0.01 0.01 -0.03 -0.05 0.03 -0.08 0.08 -0.05 0.11 40 1 -0.05 0.02 0.01 -0.11 0.05 0.02 0.10 -0.04 -0.03 41 1 -0.09 -0.09 0.10 0.08 0.02 -0.31 0.06 -0.00 -0.19 42 1 -0.04 0.06 -0.02 0.25 -0.15 0.04 0.17 -0.09 0.01 43 1 -0.04 -0.04 0.07 -0.00 0.04 -0.13 -0.02 0.02 -0.03 44 1 -0.11 -0.28 -0.22 -0.12 -0.09 0.03 -0.03 -0.07 -0.04 45 1 -0.24 0.01 0.06 0.14 -0.08 -0.06 -0.01 -0.06 -0.03 46 1 0.01 -0.06 -0.15 0.08 0.05 -0.19 0.02 0.10 0.06 47 1 -0.04 -0.06 -0.16 -0.02 -0.21 -0.35 0.01 -0.04 -0.03 48 1 -0.01 0.22 0.11 0.07 0.44 0.23 0.04 0.06 0.04 79 80 81 A A A Frequencies -- 1126.4385 1140.1910 1153.4026 Red. masses -- 1.5970 2.2594 2.0982 Frc consts -- 1.1939 1.7306 1.6446 IR Inten -- 32.5635 17.9612 24.9893 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.06 0.03 -0.02 5 7 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 8 7 0.04 -0.01 -0.00 0.01 -0.02 0.07 0.08 -0.03 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 11 6 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.03 -0.00 13 6 0.06 -0.01 -0.08 -0.08 -0.12 -0.05 0.14 -0.02 0.02 14 6 -0.01 -0.04 -0.01 -0.02 0.22 0.01 -0.03 -0.06 -0.09 15 6 0.01 0.04 -0.01 0.06 -0.13 0.03 -0.02 0.05 0.02 16 6 -0.06 -0.01 0.08 -0.01 -0.05 0.01 -0.10 -0.02 0.12 17 6 -0.01 0.00 0.00 0.01 0.01 -0.04 -0.01 0.02 -0.04 18 6 0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.02 -0.02 -0.05 0.02 0.01 21 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.04 -0.02 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.03 23 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.03 24 6 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.01 -0.06 26 6 0.03 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.02 0.01 27 6 -0.06 0.05 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 0.02 28 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.05 -0.03 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 30 6 -0.07 0.04 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 31 6 0.04 -0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 32 1 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 33 1 0.03 0.04 -0.03 0.02 0.03 -0.02 -0.06 -0.08 0.04 34 1 -0.15 0.07 0.01 0.08 -0.02 0.00 -0.07 0.04 -0.01 35 1 0.02 -0.02 -0.08 0.11 0.31 -0.26 0.14 0.04 -0.43 36 1 -0.03 0.01 -0.01 0.30 -0.09 0.10 0.18 -0.08 0.05 37 1 -0.00 0.00 0.01 0.05 -0.04 0.14 0.13 -0.09 0.29 38 1 0.02 -0.01 0.01 -0.07 0.03 -0.01 -0.25 0.12 -0.07 39 1 0.01 -0.00 0.00 0.07 -0.05 0.11 0.15 -0.11 0.31 40 1 0.03 -0.02 0.00 -0.02 0.02 -0.03 -0.22 0.12 -0.09 41 1 -0.03 0.05 -0.08 -0.02 0.04 0.06 -0.07 -0.03 0.11 42 1 0.66 -0.37 -0.05 0.10 -0.06 -0.01 -0.26 0.15 0.02 43 1 -0.30 0.02 0.41 -0.07 0.00 0.12 0.13 0.00 -0.22 44 1 0.05 0.06 -0.01 0.08 0.13 0.06 -0.13 -0.13 -0.02 45 1 -0.10 -0.02 0.03 -0.03 0.03 0.03 0.12 0.07 0.03 46 1 -0.03 0.01 0.08 0.01 -0.32 -0.43 0.01 0.09 0.06 47 1 0.01 0.07 0.11 -0.10 0.02 -0.23 0.02 -0.01 0.00 48 1 -0.02 -0.12 -0.06 -0.10 0.31 0.15 0.01 0.01 0.01 82 83 84 A A A Frequencies -- 1156.5714 1170.9957 1188.4991 Red. masses -- 1.5163 1.7409 1.8534 Frc consts -- 1.1950 1.4065 1.5424 IR Inten -- 5.6638 91.5071 40.4215 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.04 0.01 0.03 0.00 -0.00 -0.00 4 8 -0.03 0.02 -0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.01 -0.03 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.03 -0.01 -0.01 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.07 0.08 8 7 0.03 -0.03 0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.10 0.08 -0.14 11 6 -0.00 -0.01 0.01 -0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 -0.01 0.02 0.00 0.00 0.01 -0.04 0.04 0.02 0.00 13 6 0.06 -0.02 0.00 0.02 -0.03 0.11 0.00 -0.01 -0.00 14 6 -0.02 0.01 -0.05 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 15 6 -0.00 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 16 6 -0.04 -0.02 0.06 0.04 0.01 -0.04 0.00 0.00 -0.00 17 6 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.06 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.04 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 0.01 0.02 0.03 -0.12 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.06 -0.01 -0.05 -0.00 0.00 0.00 29 6 -0.01 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.02 -0.01 0.05 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.00 0.00 32 1 0.01 0.01 -0.01 0.03 0.06 -0.04 0.03 0.50 -0.48 33 1 -0.03 -0.04 0.02 -0.12 -0.16 0.10 0.55 0.37 -0.06 34 1 -0.00 0.01 -0.01 0.22 -0.10 -0.02 0.00 -0.00 -0.00 35 1 0.07 0.05 -0.25 -0.04 -0.02 0.02 0.00 -0.00 -0.00 36 1 0.10 -0.02 0.03 0.03 -0.02 0.01 0.01 -0.00 0.00 37 1 -0.17 0.10 -0.29 -0.00 0.00 -0.02 -0.00 0.00 -0.00 38 1 0.37 -0.19 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.16 0.13 -0.39 -0.01 0.00 -0.01 -0.00 0.00 -0.00 40 1 0.48 -0.24 0.12 -0.00 0.01 0.00 0.00 -0.00 0.00 41 1 -0.03 -0.01 0.05 -0.29 -0.02 0.48 0.00 0.00 -0.00 42 1 -0.13 0.07 0.01 0.16 -0.08 -0.03 0.00 -0.00 -0.00 43 1 0.07 0.00 -0.11 -0.22 -0.03 0.41 0.00 -0.00 -0.00 44 1 -0.05 -0.05 -0.01 -0.21 -0.26 -0.06 0.07 0.06 0.01 45 1 0.05 0.03 0.02 0.27 0.23 0.07 0.06 0.05 0.01 46 1 0.01 0.01 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 47 1 -0.01 -0.01 -0.05 -0.01 0.02 0.02 -0.00 0.01 0.01 48 1 -0.00 0.07 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1211.4309 1215.7986 1224.7260 Red. masses -- 2.5521 1.2125 1.7751 Frc consts -- 2.2067 1.0560 1.5688 IR Inten -- 18.0709 7.1675 118.0360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.03 0.01 0.02 4 8 -0.04 0.05 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.03 -0.04 0.05 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.02 7 7 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.01 9 7 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 10 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.01 0.04 -0.03 12 6 -0.02 0.05 0.07 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 6 0.16 -0.14 -0.14 -0.01 0.01 0.01 0.03 -0.01 0.01 14 6 -0.10 0.02 0.09 0.00 -0.00 -0.01 -0.02 -0.02 0.02 15 6 0.09 -0.01 -0.03 -0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.07 0.01 -0.07 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 20 6 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.01 -0.06 0.04 -0.06 -0.00 0.00 -0.00 24 6 -0.01 0.00 0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.03 -0.02 0.05 -0.00 -0.00 -0.00 0.09 -0.06 0.03 27 6 -0.03 0.00 0.03 0.00 0.00 -0.00 -0.05 0.04 -0.03 28 6 -0.04 0.01 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.06 29 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.03 0.04 -0.05 31 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.12 -0.06 -0.02 32 1 0.04 0.10 -0.06 -0.00 -0.01 0.00 -0.05 -0.12 0.08 33 1 -0.15 -0.16 0.07 0.01 0.01 -0.00 0.16 0.18 -0.09 34 1 -0.25 0.12 -0.01 0.01 -0.01 -0.00 0.12 -0.04 -0.01 35 1 -0.24 -0.04 0.41 0.02 0.01 -0.03 -0.02 0.01 0.08 36 1 0.04 -0.01 0.02 0.08 -0.03 0.04 -0.00 -0.00 0.00 37 1 -0.02 0.02 -0.07 -0.11 0.09 -0.39 0.00 -0.00 0.00 38 1 0.05 -0.02 -0.00 0.54 -0.27 0.07 -0.02 0.01 -0.01 39 1 -0.01 0.00 0.02 0.13 -0.13 0.50 -0.01 0.00 -0.01 40 1 -0.06 0.02 0.00 -0.34 0.16 -0.02 -0.00 0.00 0.00 41 1 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.42 0.02 0.60 42 1 -0.07 0.04 0.00 -0.00 0.00 0.00 -0.15 0.07 0.04 43 1 0.14 0.03 -0.27 -0.00 -0.00 0.01 0.07 0.04 -0.22 44 1 -0.14 -0.16 -0.08 0.01 0.01 0.01 0.11 0.21 0.10 45 1 0.12 0.25 0.15 -0.01 -0.01 -0.01 -0.15 -0.30 -0.12 46 1 -0.10 -0.29 -0.08 0.00 0.01 0.00 -0.02 -0.04 0.01 47 1 -0.04 0.23 0.16 0.00 -0.01 -0.01 0.00 0.04 0.04 48 1 -0.17 -0.12 -0.06 0.01 0.01 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1245.2864 1251.4715 1255.9065 Red. masses -- 3.1943 1.9584 2.0342 Frc consts -- 2.9185 1.8072 1.8904 IR Inten -- 25.0196 10.3863 33.4403 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 2 9 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.05 0.02 0.03 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.04 -0.02 0.00 5 7 -0.00 0.01 -0.01 -0.00 -0.03 0.02 0.03 0.05 -0.03 6 7 -0.00 -0.01 0.00 0.02 0.02 -0.00 -0.05 -0.03 -0.00 7 7 0.01 -0.00 0.01 -0.03 0.01 -0.03 0.05 -0.02 0.05 8 7 -0.02 -0.01 0.04 0.01 0.01 -0.03 0.02 0.01 -0.03 9 7 -0.07 0.04 -0.07 -0.03 0.02 -0.03 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 11 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.01 12 6 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.01 -0.04 0.02 13 6 -0.02 0.01 -0.02 0.05 -0.03 0.04 -0.09 0.06 -0.05 14 6 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.04 0.00 0.01 15 6 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.00 0.01 17 6 0.08 -0.04 0.05 -0.08 0.04 -0.05 -0.06 0.03 -0.03 18 6 0.06 -0.00 -0.03 -0.06 0.01 0.02 -0.04 0.01 0.00 19 6 -0.03 0.02 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 20 6 -0.07 0.04 -0.10 0.08 -0.05 0.09 0.06 -0.03 0.07 21 6 -0.11 0.06 -0.01 -0.04 0.02 -0.01 -0.00 0.00 -0.00 22 6 0.05 -0.03 0.08 0.02 -0.01 -0.02 0.01 -0.00 -0.02 23 6 0.21 -0.12 0.17 0.09 -0.06 0.10 0.02 -0.01 0.03 24 6 0.08 -0.04 0.06 -0.02 0.01 0.01 -0.03 0.01 0.00 25 6 -0.06 0.04 -0.11 0.02 -0.00 -0.03 0.02 -0.01 -0.00 26 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.03 27 6 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.03 0.02 -0.02 28 6 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 29 6 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.04 30 6 -0.00 0.01 -0.01 -0.00 -0.01 0.03 0.01 0.01 -0.05 31 6 0.03 -0.02 -0.01 -0.07 0.03 0.02 0.12 -0.05 -0.05 32 1 0.03 0.07 -0.05 -0.07 -0.19 0.15 0.14 0.37 -0.29 33 1 -0.07 -0.08 0.03 0.20 0.19 -0.08 -0.39 -0.35 0.13 34 1 -0.02 -0.00 -0.01 0.07 -0.03 -0.01 -0.18 0.08 0.02 35 1 -0.04 -0.03 0.02 0.04 0.05 -0.03 0.05 -0.01 -0.03 36 1 -0.48 0.21 -0.23 0.49 -0.20 0.24 0.34 -0.14 0.17 37 1 -0.22 0.14 -0.29 -0.16 0.11 -0.39 -0.06 0.04 -0.18 38 1 0.07 -0.04 0.10 -0.10 0.06 -0.04 -0.07 0.04 -0.04 39 1 0.09 -0.05 0.05 -0.09 0.07 -0.21 -0.07 0.05 -0.13 40 1 -0.42 0.22 -0.18 -0.27 0.14 -0.08 -0.10 0.05 -0.02 41 1 -0.04 0.01 0.05 0.06 -0.02 -0.05 -0.06 0.03 0.02 42 1 -0.03 0.01 0.01 0.07 -0.03 -0.03 -0.16 0.08 0.05 43 1 0.01 0.01 -0.03 0.01 -0.01 0.01 -0.06 0.00 0.09 44 1 -0.02 -0.06 -0.04 0.03 0.10 0.08 -0.02 -0.11 -0.11 45 1 0.03 0.07 0.03 -0.03 -0.11 -0.06 -0.01 0.09 0.06 46 1 0.01 0.01 -0.02 -0.02 -0.03 0.01 0.02 0.06 0.03 47 1 -0.01 -0.01 -0.03 0.00 0.03 0.04 0.01 -0.05 -0.02 48 1 0.01 0.03 0.02 -0.02 -0.03 -0.01 0.04 -0.00 -0.00 91 92 93 A A A Frequencies -- 1267.6350 1281.3969 1327.4307 Red. masses -- 1.9243 1.6815 5.8762 Frc consts -- 1.8219 1.6267 6.1006 IR Inten -- 30.7082 60.0651 2.4636 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.04 -0.01 -0.03 -0.02 0.00 0.02 -0.05 0.02 0.04 3 9 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.09 -0.03 -0.05 4 8 -0.03 0.01 0.00 -0.03 0.01 -0.00 -0.02 0.00 0.02 5 7 0.11 0.01 0.04 0.06 -0.01 0.04 0.02 0.00 0.01 6 7 -0.09 -0.02 -0.03 -0.03 0.00 -0.02 0.00 0.00 -0.00 7 7 0.05 -0.03 0.06 0.00 -0.01 0.01 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.08 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 10 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 6 -0.01 0.06 -0.07 -0.00 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.06 -0.03 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.01 13 6 0.05 -0.01 0.05 0.09 -0.04 0.04 0.01 -0.01 0.03 14 6 -0.02 -0.00 -0.00 -0.05 -0.03 0.01 -0.00 0.01 -0.02 15 6 0.00 0.00 0.00 0.03 0.01 -0.00 -0.00 0.00 0.01 16 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.01 0.02 17 6 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.09 0.01 0.02 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 0.06 -0.16 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 20 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.24 -0.09 -0.17 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.16 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.14 0.07 -0.02 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.10 -0.03 -0.15 24 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.01 0.15 25 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.09 0.04 0.04 26 6 0.02 -0.00 -0.02 -0.05 0.03 -0.01 0.07 0.01 -0.13 27 6 0.03 -0.02 0.01 -0.01 0.00 0.02 -0.06 0.02 0.04 28 6 -0.03 0.03 -0.02 0.06 -0.04 0.02 -0.22 0.10 0.08 29 6 0.01 0.01 -0.03 0.04 -0.03 0.02 -0.05 0.00 0.07 30 6 -0.02 -0.00 0.04 0.03 -0.01 -0.02 0.09 -0.07 0.04 31 6 -0.10 0.03 0.07 0.02 0.03 -0.12 0.09 0.00 -0.14 32 1 0.12 0.37 -0.30 0.00 0.05 -0.04 -0.03 -0.03 0.02 33 1 -0.38 -0.27 0.07 -0.05 -0.01 -0.02 0.00 0.00 -0.01 34 1 0.23 -0.10 -0.01 0.07 -0.03 -0.01 0.33 -0.16 -0.02 35 1 -0.00 0.02 -0.00 0.05 0.12 0.03 -0.01 -0.01 -0.04 36 1 -0.03 0.01 -0.02 -0.05 0.02 -0.03 -0.03 -0.02 0.06 37 1 0.00 -0.00 0.01 0.00 -0.00 0.02 0.05 -0.05 0.27 38 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.07 -0.04 0.02 39 1 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.16 0.11 -0.25 40 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.38 0.18 0.00 41 1 -0.04 -0.03 0.12 0.21 0.01 -0.36 -0.04 0.02 -0.01 42 1 0.24 -0.12 -0.05 -0.42 0.23 0.05 0.12 -0.10 0.08 43 1 0.13 0.01 -0.23 -0.29 -0.04 0.55 0.13 -0.08 0.02 44 1 0.08 0.20 0.12 0.02 0.11 0.07 -0.04 -0.06 -0.04 45 1 -0.21 -0.34 -0.13 -0.08 -0.25 -0.09 0.01 -0.05 -0.01 46 1 -0.01 -0.02 -0.01 -0.03 -0.08 -0.01 0.00 -0.00 -0.02 47 1 -0.00 0.01 0.01 -0.01 0.07 0.04 0.00 -0.01 -0.03 48 1 -0.01 0.00 0.00 -0.06 -0.01 -0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1329.2896 1341.4794 1342.2730 Red. masses -- 6.5383 2.8342 3.3352 Frc consts -- 6.8069 3.0050 3.5404 IR Inten -- 23.5515 3.1701 46.8007 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.07 -0.02 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.12 0.04 0.07 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.02 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 5 7 -0.03 0.00 -0.02 -0.02 -0.01 0.00 -0.14 -0.05 -0.03 6 7 0.00 -0.01 0.01 -0.03 -0.01 -0.00 -0.13 -0.07 0.00 7 7 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.11 -0.14 8 7 -0.00 -0.02 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.02 -0.00 0.01 0.04 -0.01 0.03 0.22 -0.04 0.17 11 6 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.02 0.04 12 6 0.01 -0.00 0.00 0.00 -0.02 -0.02 0.06 -0.00 0.00 13 6 0.01 -0.01 -0.06 0.01 0.05 0.04 0.00 0.02 0.00 14 6 0.02 0.04 -0.03 -0.09 -0.10 -0.04 -0.01 -0.02 -0.01 15 6 -0.01 -0.00 0.00 0.06 -0.00 0.02 0.01 0.00 0.01 16 6 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.00 0.00 0.00 17 6 -0.08 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.03 0.04 -0.12 -0.00 -0.01 0.02 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.19 -0.07 -0.15 0.01 0.00 -0.03 -0.00 0.00 0.00 21 6 0.01 -0.02 0.13 0.00 -0.00 0.02 -0.00 0.00 -0.00 22 6 -0.12 0.06 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 23 6 0.08 -0.02 -0.13 0.03 -0.01 -0.04 -0.01 0.00 0.01 24 6 -0.01 -0.01 0.13 0.01 -0.01 0.02 -0.00 0.00 -0.00 25 6 -0.08 0.04 0.03 -0.03 0.01 -0.00 0.00 -0.00 0.00 26 6 -0.08 -0.03 0.19 -0.12 0.08 -0.04 0.06 -0.04 0.01 27 6 0.06 -0.02 -0.03 0.07 0.01 -0.13 -0.03 -0.00 0.06 28 6 0.30 -0.13 -0.12 0.02 -0.06 0.12 -0.03 0.04 -0.06 29 6 0.10 -0.02 -0.10 -0.13 0.07 -0.00 0.06 -0.04 0.01 30 6 -0.14 0.10 -0.05 0.06 0.00 -0.09 -0.02 -0.01 0.05 31 6 -0.13 0.01 0.16 0.07 -0.08 0.12 -0.02 0.04 -0.07 32 1 0.03 0.04 -0.02 0.09 0.10 -0.05 0.46 0.54 -0.28 33 1 -0.00 -0.00 0.01 0.03 0.02 -0.00 0.16 0.10 -0.01 34 1 -0.26 0.11 -0.00 -0.13 0.06 0.02 0.02 -0.01 -0.00 35 1 -0.11 -0.12 -0.01 0.39 0.64 0.21 0.06 0.11 0.07 36 1 -0.00 -0.02 0.06 0.01 -0.01 -0.00 -0.01 0.00 -0.00 37 1 0.04 -0.04 0.22 -0.02 0.01 -0.04 0.00 -0.00 0.01 38 1 0.07 -0.04 0.02 -0.03 0.01 0.01 0.01 -0.00 -0.00 39 1 -0.12 0.09 -0.20 0.02 -0.01 0.06 -0.00 0.00 -0.01 40 1 -0.30 0.13 0.00 0.06 -0.03 0.01 -0.01 0.01 -0.00 41 1 0.09 -0.03 -0.05 -0.07 -0.00 0.10 0.02 -0.00 -0.03 42 1 -0.24 0.18 -0.11 0.19 -0.10 -0.03 -0.07 0.03 0.02 43 1 -0.19 0.11 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 44 1 0.04 0.05 0.03 0.08 0.13 0.08 0.26 0.28 0.10 45 1 -0.03 0.06 0.02 0.01 0.03 -0.01 -0.03 0.02 -0.00 46 1 0.02 0.03 -0.03 -0.03 -0.14 -0.04 -0.00 -0.02 -0.01 47 1 -0.00 -0.02 -0.02 -0.04 0.15 0.03 -0.01 0.03 0.00 48 1 0.04 0.01 0.01 -0.15 0.07 0.05 -0.02 0.01 0.01 97 98 99 A A A Frequencies -- 1346.2820 1351.7336 1377.4441 Red. masses -- 1.6504 2.1120 2.8175 Frc consts -- 1.7624 2.2737 3.1496 IR Inten -- 6.6657 25.4161 9.3854 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 0.03 -0.02 -0.01 0.02 -0.00 -0.02 5 7 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.04 -0.00 0.03 6 7 -0.00 -0.00 0.00 0.06 0.02 0.01 -0.02 0.00 -0.01 7 7 -0.00 0.00 -0.00 0.03 -0.03 0.04 -0.02 -0.00 -0.01 8 7 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.02 0.03 -0.11 9 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.06 0.01 -0.05 0.00 -0.01 0.01 11 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.05 0.08 0.01 -0.02 0.00 0.02 14 6 -0.01 -0.01 -0.02 -0.06 -0.09 -0.07 -0.01 -0.01 0.10 15 6 0.01 -0.00 0.01 0.06 -0.01 0.03 -0.01 0.01 -0.03 16 6 0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 0.01 -0.04 17 6 -0.02 -0.00 0.02 -0.00 0.00 -0.00 0.05 0.01 -0.06 18 6 0.02 0.02 -0.06 0.00 -0.00 0.01 -0.06 -0.07 0.26 19 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.03 -0.13 21 6 -0.02 0.02 -0.07 -0.00 -0.00 0.00 0.01 -0.00 -0.01 22 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.09 0.04 0.01 23 6 -0.11 0.04 0.13 0.00 -0.00 -0.00 0.01 -0.01 0.01 24 6 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.07 -0.04 0.08 25 6 0.09 -0.04 0.01 -0.00 0.00 0.00 -0.06 0.03 -0.03 26 6 -0.01 0.01 -0.00 0.07 -0.06 0.03 0.01 0.00 0.00 27 6 0.01 0.00 -0.01 -0.02 -0.01 0.07 0.01 -0.01 0.01 28 6 0.01 -0.01 0.01 -0.02 0.05 -0.10 -0.01 0.02 -0.03 29 6 -0.01 0.01 -0.00 0.07 -0.04 0.00 0.00 -0.00 0.01 30 6 0.01 0.00 -0.01 -0.04 -0.00 0.08 -0.00 -0.01 0.02 31 6 0.01 -0.01 0.02 -0.04 0.05 -0.07 -0.00 0.01 -0.02 32 1 0.00 0.00 -0.00 -0.12 -0.14 0.07 0.01 0.02 -0.01 33 1 0.00 0.00 0.00 -0.08 -0.07 0.02 0.03 0.03 -0.01 34 1 0.01 -0.01 -0.00 -0.26 0.12 0.01 -0.29 0.14 0.02 35 1 0.03 0.07 0.06 0.36 0.64 0.37 0.14 -0.02 -0.46 36 1 -0.08 0.02 -0.01 0.00 -0.01 0.00 0.20 -0.05 0.01 37 1 0.16 -0.13 0.46 0.00 -0.00 0.01 0.09 -0.07 0.26 38 1 0.38 -0.19 0.04 0.01 -0.01 0.00 0.44 -0.22 0.09 39 1 -0.13 0.13 -0.45 -0.00 0.00 -0.01 -0.04 0.05 -0.27 40 1 -0.45 0.21 -0.07 -0.00 -0.00 0.00 -0.05 0.04 -0.03 41 1 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.04 42 1 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.05 -0.03 0.01 43 1 -0.00 0.00 0.00 0.04 0.00 -0.07 0.03 -0.01 -0.03 44 1 0.00 0.01 0.01 0.03 0.02 0.02 -0.06 -0.05 0.01 45 1 0.00 0.00 -0.00 0.00 0.10 0.03 0.04 0.06 0.02 46 1 0.00 -0.02 -0.02 0.00 -0.11 -0.06 -0.04 0.01 0.11 47 1 -0.01 0.02 -0.00 -0.06 0.16 0.01 0.05 -0.05 0.07 48 1 -0.02 0.02 0.01 -0.13 0.10 0.07 0.00 -0.05 -0.05 100 101 102 A A A Frequencies -- 1383.6661 1405.9099 1407.8733 Red. masses -- 2.6895 1.6873 1.5775 Frc consts -- 3.0337 1.9650 1.8423 IR Inten -- 1.2362 24.2228 19.7039 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 0.20 -0.00 0.11 -0.04 -0.01 -0.04 0.03 0.01 0.03 6 7 -0.10 0.01 -0.07 0.01 0.00 0.01 -0.01 -0.00 -0.00 7 7 -0.16 -0.02 -0.07 0.01 0.01 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.01 0.01 0.02 0.02 -0.06 0.01 0.01 -0.04 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.02 -0.04 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.12 0.04 0.03 -0.00 -0.01 0.01 -0.01 0.01 -0.01 12 6 -0.06 0.02 -0.01 0.06 0.10 0.06 -0.06 -0.10 -0.06 13 6 -0.04 -0.00 -0.00 -0.03 -0.03 -0.01 0.04 -0.00 0.02 14 6 0.01 0.00 -0.05 0.04 0.01 -0.11 0.04 0.03 -0.09 15 6 0.01 -0.01 0.01 0.01 -0.02 0.03 -0.00 0.00 0.04 16 6 -0.01 -0.00 0.02 -0.06 0.00 0.06 -0.05 -0.01 0.06 17 6 -0.01 -0.00 0.01 0.01 0.01 -0.03 0.00 0.01 -0.02 18 6 0.01 0.01 -0.04 -0.02 -0.02 0.08 -0.01 -0.02 0.05 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.01 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 22 6 0.01 -0.01 -0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 24 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.02 -0.01 0.02 25 6 0.01 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.02 27 6 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.01 0.03 29 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 31 6 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 32 1 0.05 0.09 -0.05 0.01 0.02 -0.01 -0.01 -0.03 0.02 33 1 0.22 0.12 0.01 -0.02 -0.03 0.02 0.02 0.04 -0.02 34 1 -0.21 0.09 0.01 0.24 -0.10 -0.00 0.08 -0.03 0.00 35 1 -0.00 0.09 0.22 -0.16 -0.01 0.54 -0.28 -0.18 0.47 36 1 -0.02 0.01 0.00 0.09 -0.03 0.01 0.06 -0.02 0.01 37 1 -0.01 0.01 -0.03 0.02 -0.01 0.03 0.01 -0.01 0.01 38 1 -0.06 0.03 -0.01 0.13 -0.06 0.02 0.08 -0.04 0.01 39 1 0.00 -0.01 0.04 -0.01 0.01 -0.08 -0.00 0.01 -0.05 40 1 0.00 -0.01 0.00 0.03 -0.00 -0.01 0.02 -0.00 -0.01 41 1 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 42 1 0.03 -0.02 -0.00 -0.02 0.01 -0.00 -0.06 0.03 0.00 43 1 0.02 0.00 -0.04 -0.01 0.00 0.02 -0.03 0.00 0.03 44 1 -0.46 -0.56 -0.21 -0.12 -0.29 -0.29 0.18 0.35 0.28 45 1 0.25 0.14 0.07 -0.17 -0.49 -0.16 0.21 0.47 0.16 46 1 0.03 0.01 -0.04 0.07 0.05 -0.08 0.02 -0.01 -0.15 47 1 -0.04 0.05 -0.02 -0.08 0.09 -0.05 -0.02 -0.03 -0.12 48 1 -0.01 0.05 0.03 0.00 0.07 0.05 0.04 -0.05 0.01 103 104 105 A A A Frequencies -- 1425.8255 1439.4866 1461.3924 Red. masses -- 1.2378 4.0853 2.0348 Frc consts -- 1.4827 4.9875 2.5604 IR Inten -- 9.3952 32.2602 43.1635 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 4 8 -0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.03 -0.01 0.04 5 7 0.00 -0.00 0.01 -0.03 0.10 -0.12 0.04 0.02 0.01 6 7 -0.01 -0.01 0.00 0.15 0.12 -0.03 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.18 -0.04 -0.06 0.00 0.00 -0.00 8 7 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.01 -0.00 -0.16 -0.18 0.09 0.02 0.03 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.03 0.11 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.00 0.02 0.02 -0.02 -0.03 0.08 -0.09 14 6 0.01 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.04 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.02 0.01 0.00 -0.01 16 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.02 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.03 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.08 -0.02 -0.06 27 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.08 0.04 0.02 28 6 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.02 -0.05 0.10 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.07 -0.01 -0.07 30 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.04 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.03 0.08 32 1 0.00 -0.01 0.01 -0.04 0.19 -0.22 -0.00 -0.05 0.05 33 1 0.01 0.02 -0.02 -0.18 -0.40 0.31 0.07 0.07 -0.03 34 1 -0.03 0.01 -0.00 0.24 -0.11 -0.01 0.64 -0.31 -0.02 35 1 -0.05 -0.05 0.02 0.02 0.01 -0.05 0.21 0.20 -0.15 36 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.08 38 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.07 -0.03 -0.02 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.09 40 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 -0.02 -0.01 41 1 -0.01 0.00 0.00 0.00 0.01 -0.05 0.03 0.05 -0.20 42 1 -0.01 0.01 0.00 -0.07 0.05 -0.01 -0.20 0.14 -0.06 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.05 -0.12 44 1 0.03 0.06 0.04 0.16 0.24 0.22 -0.01 -0.09 -0.18 45 1 0.04 0.07 0.02 -0.35 -0.04 -0.02 0.18 0.14 0.10 46 1 0.24 0.38 0.38 0.02 0.04 0.09 -0.03 -0.03 0.11 47 1 -0.22 0.37 0.38 -0.02 0.05 0.06 0.01 -0.00 -0.02 48 1 0.01 0.52 0.12 -0.02 0.08 0.01 -0.11 0.03 -0.00 106 107 108 A A A Frequencies -- 1471.5414 1489.2298 1506.0070 Red. masses -- 3.1609 1.5867 1.1456 Frc consts -- 4.0328 2.0734 1.5309 IR Inten -- 20.8429 82.1217 16.7320 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 4 8 -0.01 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 5 7 0.01 0.01 -0.00 -0.03 -0.06 0.03 -0.00 0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 8 7 0.01 0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.01 0.09 0.03 -0.04 -0.02 0.00 0.01 13 6 -0.01 0.02 -0.01 -0.02 -0.02 0.05 -0.01 -0.01 0.04 14 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.03 16 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.04 0.11 0.00 0.00 -0.01 0.01 -0.00 -0.00 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.06 -0.01 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.14 0.08 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.08 -0.06 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.09 -0.03 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.12 0.07 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.09 -0.06 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.03 -0.01 -0.03 0.07 -0.01 -0.07 0.03 -0.00 -0.04 27 6 -0.03 0.02 0.00 -0.05 0.03 -0.01 -0.02 0.01 -0.00 28 6 0.00 -0.02 0.04 -0.01 -0.03 0.08 -0.01 -0.01 0.04 29 6 0.03 -0.01 -0.02 0.05 -0.01 -0.04 0.02 -0.00 -0.02 30 6 -0.02 0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 0.01 31 6 -0.00 -0.01 0.03 -0.00 -0.02 0.04 -0.00 -0.01 0.02 32 1 -0.00 -0.01 0.01 0.01 0.04 -0.03 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.00 -0.06 -0.02 -0.02 -0.00 -0.00 0.00 34 1 0.14 -0.06 -0.00 -0.23 0.10 0.00 -0.16 0.09 0.01 35 1 0.02 0.03 0.01 -0.01 -0.01 0.01 -0.03 0.02 0.09 36 1 0.12 -0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 0.01 37 1 0.04 -0.08 0.50 -0.00 0.00 -0.02 0.00 -0.00 0.00 38 1 -0.31 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.00 0.00 39 1 0.03 -0.07 0.46 -0.00 0.00 -0.01 0.00 -0.00 0.00 40 1 -0.33 0.15 0.08 0.01 -0.01 -0.00 0.01 -0.01 0.00 41 1 0.00 0.02 -0.06 -0.02 0.04 -0.06 -0.01 0.02 -0.03 42 1 -0.08 0.05 -0.02 -0.15 0.10 -0.03 -0.06 0.04 -0.02 43 1 -0.01 0.02 -0.04 -0.02 0.02 -0.04 -0.00 0.01 -0.02 44 1 0.00 -0.02 -0.05 -0.36 -0.27 0.54 0.09 0.07 -0.15 45 1 0.04 0.01 0.01 -0.54 0.23 -0.06 0.14 -0.12 -0.01 46 1 0.00 0.01 0.02 0.01 0.01 -0.04 -0.24 -0.32 -0.08 47 1 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.30 -0.29 0.51 48 1 -0.03 -0.00 0.00 0.03 -0.02 -0.00 0.42 0.30 0.06 109 110 111 A A A Frequencies -- 1507.7105 1512.6110 1523.2196 Red. masses -- 1.3481 1.1787 3.4692 Frc consts -- 1.8056 1.5890 4.7425 IR Inten -- 28.8605 62.3703 68.8186 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.01 0.00 -0.02 5 7 0.01 -0.01 0.00 0.02 0.02 -0.01 0.14 0.23 -0.15 6 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.09 -0.11 0.06 7 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.01 -0.03 8 7 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.08 0.11 -0.07 11 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.15 0.13 12 6 0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.06 0.03 13 6 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.01 -0.03 0.05 14 6 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.01 -0.01 15 6 0.01 0.02 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.00 16 6 -0.02 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 17 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 26 6 -0.05 0.00 0.07 -0.03 0.00 0.04 0.02 -0.01 -0.02 27 6 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 28 6 0.01 0.02 -0.07 0.01 0.01 -0.03 -0.01 -0.00 0.03 29 6 -0.04 0.01 0.03 -0.02 0.00 0.02 0.01 -0.01 -0.00 30 6 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.01 32 1 0.00 -0.01 0.01 -0.00 -0.03 0.03 -0.04 -0.25 0.23 33 1 0.01 0.01 -0.01 0.03 0.02 0.00 0.27 0.11 0.06 34 1 0.33 -0.16 -0.01 0.23 -0.11 -0.01 -0.23 0.10 0.00 35 1 0.00 0.03 0.07 0.07 0.10 -0.05 -0.05 -0.06 0.03 36 1 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 37 1 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 39 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 40 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 41 1 0.02 -0.03 0.04 0.01 -0.02 0.01 -0.03 0.01 0.02 42 1 0.09 -0.07 0.03 0.05 -0.03 0.01 -0.05 0.03 0.00 43 1 -0.00 -0.02 0.05 0.00 -0.01 0.02 -0.02 0.00 0.02 44 1 -0.19 -0.15 0.28 -0.09 -0.07 0.15 0.05 0.12 0.24 45 1 -0.27 0.24 0.02 -0.17 0.12 0.01 -0.57 -0.25 -0.11 46 1 -0.27 -0.29 0.32 0.17 0.13 -0.52 -0.02 -0.01 0.09 47 1 0.24 -0.29 0.12 -0.09 0.19 0.32 0.01 -0.03 -0.09 48 1 -0.15 0.31 0.07 0.58 -0.14 -0.03 -0.12 0.00 0.00 112 113 114 A A A Frequencies -- 1546.7837 1555.5473 1584.3100 Red. masses -- 3.4944 3.6314 5.5266 Frc consts -- 4.9258 5.1771 8.1731 IR Inten -- 2.4692 295.7041 79.2798 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.04 0.07 0.00 -0.00 -0.00 -0.22 0.11 -0.17 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.02 0.03 -0.03 0.03 0.01 -0.01 0.03 14 6 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.07 15 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 16 6 -0.10 0.08 -0.15 -0.00 0.00 0.00 0.26 -0.18 0.30 17 6 -0.18 0.04 0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.00 18 6 0.22 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.07 19 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 20 6 0.03 -0.03 0.05 -0.00 0.00 -0.00 0.11 -0.07 0.08 21 6 0.00 0.01 -0.11 -0.00 -0.00 0.00 0.01 0.00 -0.06 22 6 -0.09 0.04 0.02 0.00 -0.00 -0.00 -0.08 0.04 -0.01 23 6 0.07 -0.05 0.11 -0.00 0.00 -0.00 0.06 -0.04 0.13 24 6 0.03 -0.00 -0.11 -0.00 -0.00 0.00 -0.00 0.02 -0.16 25 6 -0.15 0.07 -0.00 0.01 -0.00 -0.00 -0.11 0.05 0.03 26 6 -0.01 0.00 0.00 -0.11 0.11 -0.12 -0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.01 -0.06 -0.02 0.15 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.01 0.16 -0.06 -0.08 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.07 0.07 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 0.20 -0.09 -0.07 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 34 1 0.09 -0.04 0.00 0.02 -0.01 0.01 -0.09 0.06 -0.00 35 1 -0.01 -0.01 0.09 -0.07 -0.06 0.05 0.04 0.04 -0.26 36 1 0.14 -0.11 0.20 -0.00 0.00 -0.01 -0.08 0.02 -0.03 37 1 0.14 -0.11 0.30 -0.00 0.00 -0.01 0.11 -0.08 0.23 38 1 0.35 -0.18 0.10 -0.01 0.01 -0.00 0.29 -0.15 0.05 39 1 0.18 -0.13 0.31 -0.01 0.00 -0.01 0.16 -0.12 0.34 40 1 0.42 -0.21 0.09 -0.01 0.01 -0.00 0.32 -0.17 0.11 41 1 0.01 -0.00 -0.01 0.26 -0.00 -0.39 -0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.00 0.34 -0.15 -0.13 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.31 0.01 -0.51 0.00 -0.00 -0.01 44 1 -0.02 -0.02 0.02 0.00 0.04 0.10 0.02 0.02 -0.02 45 1 0.00 0.05 0.02 -0.09 -0.02 -0.02 0.01 -0.06 -0.02 46 1 0.04 0.04 -0.07 -0.01 -0.00 0.02 -0.03 -0.03 0.09 47 1 -0.04 0.05 -0.04 0.01 -0.01 0.01 0.03 -0.04 0.05 48 1 0.01 -0.09 -0.02 -0.00 0.03 0.01 -0.02 0.13 0.03 115 116 117 A A A Frequencies -- 1598.6529 1610.3618 1652.9974 Red. masses -- 4.4441 5.8659 7.4452 Frc consts -- 6.6918 8.9626 11.9859 IR Inten -- 99.6589 3.0586 0.6883 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.14 -0.09 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.07 -0.11 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.16 -0.12 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.11 0.06 -0.08 -0.08 0.03 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.14 0.23 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.27 0.19 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.10 -0.06 0.08 0.07 -0.04 0.06 17 6 0.00 -0.00 -0.00 -0.27 0.06 0.01 -0.11 0.02 0.02 18 6 -0.00 0.00 -0.00 0.38 -0.12 0.07 0.18 -0.04 -0.04 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.00 0.02 20 6 0.00 -0.00 0.00 -0.11 0.07 -0.18 -0.27 0.08 0.28 21 6 0.00 0.00 -0.00 -0.02 -0.01 0.15 0.07 -0.00 -0.23 22 6 -0.00 0.00 0.00 0.18 -0.08 -0.03 -0.20 0.08 0.10 23 6 0.00 -0.00 0.00 -0.16 0.08 0.01 0.20 -0.06 -0.28 24 6 -0.00 0.00 -0.00 0.06 -0.04 0.05 -0.05 -0.01 0.25 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.20 -0.08 -0.12 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.43 0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.41 0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.10 0.02 0.01 -0.07 36 1 -0.00 0.00 -0.00 0.16 -0.13 0.28 -0.01 -0.04 0.09 37 1 0.00 -0.00 0.01 -0.21 0.12 -0.37 0.21 -0.12 0.15 38 1 0.01 -0.00 0.00 -0.32 0.17 -0.13 0.20 -0.13 0.19 39 1 0.00 -0.00 0.01 -0.03 0.05 -0.24 -0.22 0.13 -0.23 40 1 0.00 -0.00 0.00 -0.12 0.06 -0.04 -0.21 0.13 -0.21 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 45 1 0.10 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1687.7118 1702.7001 1714.9995 Red. masses -- 7.7207 6.1205 8.1994 Frc consts -- 12.9570 10.4548 14.2090 IR Inten -- 11.8242 98.4420 3.3216 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.15 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.16 -0.11 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.25 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.31 0.18 0.01 0.00 0.00 -0.00 0.03 0.07 -0.24 27 6 0.19 -0.07 -0.11 -0.00 -0.00 0.00 -0.13 -0.06 0.36 28 6 -0.27 0.18 -0.04 -0.00 0.00 -0.00 -0.02 0.14 -0.33 29 6 0.38 -0.22 -0.01 -0.00 -0.00 0.00 -0.01 -0.05 0.16 30 6 -0.20 0.09 0.08 0.00 0.00 -0.00 0.12 0.06 -0.34 31 6 0.21 -0.15 0.09 -0.00 -0.00 0.00 0.03 -0.15 0.35 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.08 -0.03 0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.04 0.06 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.15 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.03 -0.06 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.01 -0.09 0.25 0.00 0.00 -0.00 0.27 -0.05 -0.29 42 1 -0.44 0.24 0.05 -0.00 -0.00 0.00 -0.04 -0.05 0.19 43 1 -0.07 0.11 -0.19 -0.00 0.00 0.00 -0.26 0.04 0.28 44 1 0.00 0.03 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.03 45 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2401.3683 3089.3929 3136.4576 Red. masses -- 12.6872 1.0352 1.0822 Frc consts -- 43.1054 5.8214 6.2724 IR Inten -- 179.4487 22.0063 0.5119 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.40 0.24 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.04 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.01 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.32 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.72 -0.53 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.20 0.16 -0.07 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.08 0.23 46 1 0.00 -0.00 0.00 -0.45 0.31 -0.09 -0.10 0.06 -0.02 47 1 -0.00 -0.00 -0.00 0.51 0.34 -0.11 -0.06 -0.04 0.02 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3140.0184 3169.1953 3180.2490 Red. masses -- 1.0631 1.1038 1.1041 Frc consts -- 6.1759 6.5320 6.5794 IR Inten -- 13.1274 28.0287 18.6498 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.07 -0.04 0.05 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.27 0.20 -0.08 0.05 -0.04 0.01 0.12 -0.09 0.03 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.49 0.39 -0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.63 0.00 0.00 -0.01 0.00 0.00 -0.01 46 1 0.04 -0.03 0.01 0.21 -0.16 0.05 0.63 -0.44 0.12 47 1 0.03 0.02 -0.01 0.62 0.42 -0.13 0.13 0.10 -0.04 48 1 -0.00 -0.01 0.02 -0.02 0.17 -0.56 -0.01 -0.17 0.56 127 128 129 A A A Frequencies -- 3200.9607 3232.8443 3239.1009 Red. masses -- 1.1081 1.0895 1.0908 Frc consts -- 6.6892 6.7089 6.7427 IR Inten -- 2.4314 5.5789 2.2474 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.71 -0.32 -0.32 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.09 -0.02 0.51 0.01 0.00 -0.05 39 1 0.00 -0.00 -0.00 0.06 -0.03 -0.03 0.77 -0.33 -0.33 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.01 0.41 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.54 -0.43 0.18 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 -0.21 0.66 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3246.4550 3248.0206 3255.8306 Red. masses -- 1.0903 1.0965 1.0952 Frc consts -- 6.7703 6.8153 6.8404 IR Inten -- 1.5903 4.3128 1.0383 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.04 -0.02 -0.02 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.07 -0.00 -0.00 0.01 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.05 -0.04 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.44 0.20 0.19 0.05 -0.02 -0.02 38 1 0.00 0.00 -0.00 -0.15 -0.03 0.83 0.01 0.00 -0.08 39 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.36 0.15 0.15 40 1 -0.00 0.00 0.00 -0.02 -0.00 0.10 -0.16 -0.03 0.88 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.19 0.59 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.56 0.44 -0.30 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3258.0168 3275.9398 3286.5011 Red. masses -- 1.0975 1.0920 1.0975 Frc consts -- 6.8636 6.9048 6.9844 IR Inten -- 0.1126 8.9193 5.9602 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.87 0.05 0.45 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.07 0.13 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 -0.00 0.71 -0.57 0.40 0.00 -0.00 0.00 42 1 -0.08 -0.23 0.73 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.45 -0.36 0.24 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3297.0923 3305.4665 3607.0657 Red. masses -- 1.1012 1.0960 1.0671 Frc consts -- 7.0530 7.0554 8.1800 IR Inten -- 0.6674 10.8981 760.9423 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.05 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.16 -0.01 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.59 -0.37 0.69 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.46 0.87 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.50 -0.21 0.83 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.04 0.02 0.02 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7848.01066******************** X 0.08158 0.96445 -0.25136 Y -0.51116 0.25699 0.82016 Z 0.85560 0.06158 0.51395 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01104 0.00348 0.00314 Rotational constants (GHZ): 0.22996 0.07245 0.06548 Zero-point vibrational energy 953892.2 (Joules/Mol) 227.98570 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.16 35.92 43.19 49.22 53.34 (Kelvin) 70.04 88.91 100.35 112.75 134.59 157.20 205.95 224.22 234.54 254.48 276.10 295.52 320.72 329.23 370.74 398.55 419.35 427.62 434.57 464.18 497.34 553.54 570.50 580.34 589.42 601.32 636.83 676.62 695.01 702.98 780.87 791.68 829.48 833.02 836.19 853.25 881.68 925.87 936.63 950.66 960.54 980.35 1014.39 1029.14 1043.43 1065.25 1091.97 1120.70 1133.57 1137.94 1157.36 1163.28 1217.37 1252.41 1264.26 1278.84 1280.88 1301.91 1315.36 1323.17 1353.54 1385.64 1393.69 1423.68 1444.74 1446.86 1461.92 1489.01 1504.49 1507.20 1529.51 1554.40 1590.76 1620.69 1640.48 1659.49 1664.05 1684.80 1709.99 1742.98 1749.26 1762.11 1791.69 1800.59 1806.97 1823.84 1843.64 1909.88 1912.55 1930.09 1931.23 1937.00 1944.84 1981.83 1990.79 2022.79 2025.62 2051.44 2071.10 2102.62 2117.22 2142.67 2166.81 2169.26 2176.31 2191.57 2225.48 2238.09 2279.47 2300.10 2316.95 2378.29 2428.24 2449.81 2467.50 3455.03 4444.95 4512.66 4517.79 4559.77 4575.67 4605.47 4651.34 4660.34 4670.92 4673.18 4684.41 4687.56 4713.35 4728.54 4743.78 4755.83 5189.76 Zero-point correction= 0.363318 (Hartree/Particle) Thermal correction to Energy= 0.389467 Thermal correction to Enthalpy= 0.390411 Thermal correction to Gibbs Free Energy= 0.303675 Sum of electronic and zero-point Energies= -1794.414388 Sum of electronic and thermal Energies= -1794.388239 Sum of electronic and thermal Enthalpies= -1794.387295 Sum of electronic and thermal Free Energies= -1794.474032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.394 100.093 182.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.931 Vibrational 242.617 94.131 101.508 Vibration 1 0.593 1.986 7.244 Vibration 2 0.593 1.985 6.194 Vibration 3 0.594 1.984 5.828 Vibration 4 0.594 1.983 5.569 Vibration 5 0.594 1.982 5.410 Vibration 6 0.595 1.978 4.870 Vibration 7 0.597 1.973 4.399 Vibration 8 0.598 1.969 4.161 Vibration 9 0.600 1.964 3.931 Vibration 10 0.603 1.954 3.585 Vibration 11 0.606 1.942 3.282 Vibration 12 0.616 1.910 2.761 Vibration 13 0.620 1.896 2.600 Vibration 14 0.623 1.888 2.515 Vibration 15 0.628 1.871 2.361 Vibration 16 0.634 1.851 2.209 Vibration 17 0.640 1.832 2.084 Vibration 18 0.649 1.806 1.935 Vibration 19 0.652 1.797 1.888 Vibration 20 0.667 1.750 1.677 Vibration 21 0.678 1.716 1.552 Vibration 22 0.687 1.690 1.465 Vibration 23 0.691 1.679 1.433 Vibration 24 0.694 1.670 1.406 Vibration 25 0.708 1.630 1.297 Vibration 26 0.724 1.584 1.186 Vibration 27 0.754 1.503 1.021 Vibration 28 0.763 1.478 0.976 Vibration 29 0.769 1.463 0.950 Vibration 30 0.774 1.449 0.928 Vibration 31 0.781 1.431 0.899 Vibration 32 0.802 1.377 0.818 Vibration 33 0.827 1.316 0.737 Vibration 34 0.839 1.288 0.702 Vibration 35 0.844 1.275 0.687 Vibration 36 0.898 1.156 0.559 Vibration 37 0.906 1.139 0.544 Vibration 38 0.933 1.082 0.492 Vibration 39 0.936 1.077 0.487 Vibration 40 0.938 1.072 0.483 Vibration 41 0.951 1.047 0.462 Vibration 42 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.208702-139 -139.680472 -321.626174 Total V=0 0.271780D+28 27.434217 63.169620 Vib (Bot) 0.221121-155 -155.655371 -358.409737 Vib (Bot) 1 0.140856D+02 1.148776 2.645154 Vib (Bot) 2 0.829456D+01 0.918794 2.115600 Vib (Bot) 3 0.689762D+01 0.838699 1.931176 Vib (Bot) 4 0.605044D+01 0.781787 1.800130 Vib (Bot) 5 0.558185D+01 0.746778 1.719520 Vib (Bot) 6 0.424705D+01 0.628088 1.446225 Vib (Bot) 7 0.334088D+01 0.523861 1.206236 Vib (Bot) 8 0.295714D+01 0.470872 1.084223 Vib (Bot) 9 0.262855D+01 0.419717 0.966433 Vib (Bot) 10 0.219651D+01 0.341734 0.786871 Vib (Bot) 11 0.187489D+01 0.272975 0.628548 Vib (Bot) 12 0.141931D+01 0.152077 0.350171 Vib (Bot) 13 0.129891D+01 0.113581 0.261529 Vib (Bot) 14 0.123901D+01 0.093075 0.214313 Vib (Bot) 15 0.113678D+01 0.055676 0.128200 Vib (Bot) 16 0.104222D+01 0.017961 0.041357 Vib (Bot) 17 0.968746D+00 -0.013790 -0.031753 Vib (Bot) 18 0.886261D+00 -0.052438 -0.120744 Vib (Bot) 19 0.861160D+00 -0.064916 -0.149475 Vib (Bot) 20 0.754643D+00 -0.122258 -0.281510 Vib (Bot) 21 0.695170D+00 -0.157909 -0.363598 Vib (Bot) 22 0.655591D+00 -0.183367 -0.422218 Vib (Bot) 23 0.640864D+00 -0.193234 -0.444938 Vib (Bot) 24 0.628918D+00 -0.201406 -0.463755 Vib (Bot) 25 0.581752D+00 -0.235262 -0.541711 Vib (Bot) 26 0.535242D+00 -0.271450 -0.625037 Vib (Bot) 27 0.468390D+00 -0.329393 -0.758454 Vib (Bot) 28 0.450646D+00 -0.346164 -0.797073 Vib (Bot) 29 0.440792D+00 -0.355766 -0.819182 Vib (Bot) 30 0.431975D+00 -0.364541 -0.839388 Vib (Bot) 31 0.420795D+00 -0.375930 -0.865610 Vib (Bot) 32 0.389747D+00 -0.409217 -0.942258 Vib (Bot) 33 0.358589D+00 -0.445404 -1.025580 Vib (Bot) 34 0.345320D+00 -0.461778 -1.063284 Vib (Bot) 35 0.339770D+00 -0.468815 -1.079487 Vib (Bot) 36 0.291166D+00 -0.535859 -1.233861 Vib (Bot) 37 0.285135D+00 -0.544949 -1.254792 Vib (Bot) 38 0.265233D+00 -0.576372 -1.327146 Vib (Bot) 39 0.263461D+00 -0.579283 -1.333849 Vib (Bot) 40 0.261883D+00 -0.581893 -1.339858 Vib (Bot) 41 0.253590D+00 -0.595867 -1.372035 Vib (Bot) 42 0.240455D+00 -0.618967 -1.425224 Vib (V=0) 0.287951D+12 11.459319 26.386057 Vib (V=0) 1 0.145945D+02 1.164189 2.680644 Vib (V=0) 2 0.880962D+01 0.944957 2.175844 Vib (V=0) 3 0.741572D+01 0.870153 2.003602 Vib (V=0) 4 0.657106D+01 0.817635 1.882675 Vib (V=0) 5 0.610420D+01 0.785629 1.808977 Vib (V=0) 6 0.477638D+01 0.679099 1.563684 Vib (V=0) 7 0.387809D+01 0.588618 1.355343 Vib (V=0) 8 0.349912D+01 0.543958 1.252510 Vib (V=0) 9 0.317568D+01 0.501837 1.155523 Vib (V=0) 10 0.275270D+01 0.439759 1.012584 Vib (V=0) 11 0.244041D+01 0.387463 0.892167 Vib (V=0) 12 0.200481D+01 0.302072 0.695547 Vib (V=0) 13 0.189183D+01 0.276881 0.637542 Vib (V=0) 14 0.183609D+01 0.263895 0.607640 Vib (V=0) 15 0.174188D+01 0.241019 0.554966 Vib (V=0) 16 0.165595D+01 0.219048 0.504377 Vib (V=0) 17 0.159017D+01 0.201443 0.463840 Vib (V=0) 18 0.151757D+01 0.181150 0.417113 Vib (V=0) 19 0.149579D+01 0.174870 0.402654 Vib (V=0) 20 0.140525D+01 0.147755 0.340219 Vib (V=0) 21 0.135631D+01 0.132358 0.304766 Vib (V=0) 22 0.132450D+01 0.122052 0.281035 Vib (V=0) 23 0.131284D+01 0.118211 0.272192 Vib (V=0) 24 0.130345D+01 0.115096 0.265017 Vib (V=0) 25 0.126710D+01 0.102809 0.236727 Vib (V=0) 26 0.123245D+01 0.090769 0.209004 Vib (V=0) 27 0.118512D+01 0.073762 0.169844 Vib (V=0) 28 0.117311D+01 0.069340 0.159661 Vib (V=0) 29 0.116656D+01 0.066906 0.154056 Vib (V=0) 30 0.116076D+01 0.064742 0.149074 Vib (V=0) 31 0.115350D+01 0.062019 0.142805 Vib (V=0) 32 0.113396D+01 0.054597 0.125714 Vib (V=0) 33 0.111529D+01 0.047389 0.109117 Vib (V=0) 34 0.110766D+01 0.044405 0.102246 Vib (V=0) 35 0.110452D+01 0.043173 0.099410 Vib (V=0) 36 0.107860D+01 0.032860 0.075664 Vib (V=0) 37 0.107559D+01 0.031646 0.072868 Vib (V=0) 38 0.106599D+01 0.027755 0.063907 Vib (V=0) 39 0.106517D+01 0.027417 0.063130 Vib (V=0) 40 0.106443D+01 0.027118 0.062441 Vib (V=0) 41 0.106063D+01 0.025565 0.058865 Vib (V=0) 42 0.105481D+01 0.023176 0.053364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.262758D+08 7.419555 17.084157 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000663 0.000000204 2 9 0.000000313 0.000001082 0.000000641 3 9 -0.000000284 0.000000434 -0.000000058 4 8 -0.000000116 -0.000000022 -0.000000105 5 7 0.000000483 -0.000000301 0.000000528 6 7 0.000000801 -0.000000578 0.000000278 7 7 0.000001049 -0.000000569 0.000000679 8 7 -0.000000253 0.000000043 -0.000000091 9 7 -0.000000496 -0.000002020 -0.000001081 10 6 0.000000778 -0.000000565 0.000000112 11 6 0.000001036 0.000000066 0.000000452 12 6 0.000000396 0.000000125 0.000000368 13 6 0.000000027 0.000000323 0.000000126 14 6 -0.000000141 0.000000655 0.000000113 15 6 -0.000000561 0.000000788 -0.000000092 16 6 -0.000000035 0.000000384 0.000000070 17 6 -0.000000032 0.000000170 0.000000005 18 6 -0.000000141 -0.000000087 -0.000000134 19 6 -0.000000350 -0.000001749 -0.000000848 20 6 -0.000000245 -0.000000501 -0.000000387 21 6 -0.000000119 -0.000000694 -0.000000367 22 6 -0.000000247 -0.000001059 -0.000000483 23 6 -0.000000386 -0.000001286 -0.000000727 24 6 -0.000000464 -0.000001113 -0.000000812 25 6 -0.000000466 -0.000000696 -0.000000544 26 6 0.000000052 0.000000542 0.000000220 27 6 -0.000000158 0.000000407 0.000000061 28 6 -0.000000177 0.000000605 0.000000153 29 6 0.000000031 0.000000938 0.000000345 30 6 0.000000155 0.000001117 0.000000513 31 6 0.000000238 0.000000862 0.000000447 32 1 0.000000871 -0.000001081 0.000000225 33 1 0.000000802 0.000000227 0.000000618 34 1 -0.000000152 -0.000000138 -0.000000130 35 1 -0.000000006 0.000000885 0.000000331 36 1 -0.000000074 0.000000188 0.000000029 37 1 0.000000027 -0.000000529 -0.000000169 38 1 -0.000000089 -0.000001219 -0.000000506 39 1 -0.000000604 -0.000001296 -0.000000892 40 1 -0.000000496 -0.000000597 -0.000000544 41 1 -0.000000252 0.000000119 -0.000000132 42 1 -0.000000012 0.000001101 0.000000395 43 1 0.000000283 0.000001386 0.000000699 44 1 0.000000603 0.000000449 0.000000565 45 1 0.000000474 0.000000040 0.000000334 46 1 -0.000000699 0.000000535 -0.000000276 47 1 -0.000000692 0.000000992 -0.000000105 48 1 -0.000000576 0.000000976 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000219 RMS 0.000000028 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00215 0.00240 0.00259 0.00374 0.00419 Eigenvalues --- 0.00783 0.00896 0.01040 0.01573 0.01594 Eigenvalues --- 0.01671 0.01730 0.01796 0.01818 0.01910 Eigenvalues --- 0.01954 0.02089 0.02277 0.02315 0.02416 Eigenvalues --- 0.02442 0.02474 0.02522 0.02623 0.02632 Eigenvalues --- 0.02759 0.02863 0.02966 0.02976 0.03353 Eigenvalues --- 0.03819 0.03840 0.03989 0.04393 0.04451 Eigenvalues --- 0.04680 0.04703 0.04948 0.05021 0.05280 Eigenvalues --- 0.05535 0.05989 0.06501 0.06741 0.07528 Eigenvalues --- 0.07874 0.08190 0.08241 0.08634 0.09831 Eigenvalues --- 0.10388 0.10708 0.11366 0.11545 0.11619 Eigenvalues --- 0.11820 0.12167 0.12170 0.12202 0.12534 Eigenvalues --- 0.12985 0.14166 0.15076 0.16001 0.16277 Eigenvalues --- 0.17193 0.17647 0.17869 0.18241 0.18704 Eigenvalues --- 0.18785 0.19290 0.19435 0.19752 0.19858 Eigenvalues --- 0.20080 0.20364 0.20852 0.21024 0.22442 Eigenvalues --- 0.22851 0.23165 0.23374 0.24683 0.25038 Eigenvalues --- 0.25856 0.27390 0.27509 0.27902 0.29257 Eigenvalues --- 0.30174 0.30612 0.30835 0.31672 0.34337 Eigenvalues --- 0.34848 0.35050 0.35232 0.35302 0.35406 Eigenvalues --- 0.35594 0.35862 0.36323 0.36795 0.36936 Eigenvalues --- 0.37137 0.37181 0.37337 0.37397 0.37548 Eigenvalues --- 0.37837 0.37904 0.38126 0.38421 0.38639 Eigenvalues --- 0.39410 0.39931 0.41984 0.43108 0.43966 Eigenvalues --- 0.44015 0.44544 0.45091 0.46526 0.48011 Eigenvalues --- 0.48270 0.48428 0.48885 0.49200 0.50009 Eigenvalues --- 0.51240 0.51655 0.53443 0.54329 0.54795 Eigenvalues --- 0.59579 0.63126 1.30442 Angle between quadratic step and forces= 75.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 0.00000 0.00000 0.00000 0.00000 3.27808 R2 3.24740 0.00000 0.00000 0.00000 0.00000 3.24740 R3 2.56445 0.00000 0.00000 0.00000 0.00000 2.56445 R4 2.54391 0.00000 0.00000 0.00000 0.00000 2.54391 R5 2.65900 0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.84660 0.00000 0.00000 -0.00000 -0.00000 1.84660 R7 2.55581 0.00000 0.00000 0.00000 0.00000 2.55581 R8 2.53914 0.00000 0.00000 0.00000 0.00000 2.53914 R9 2.73828 0.00000 0.00000 0.00000 0.00000 2.73828 R10 2.48975 0.00000 0.00000 0.00000 0.00000 2.48975 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R12 2.49325 -0.00000 0.00000 -0.00000 -0.00000 2.49325 R13 2.45778 -0.00000 0.00000 -0.00000 -0.00000 2.45778 R14 2.61095 -0.00000 0.00000 0.00000 0.00000 2.61095 R15 2.18712 -0.00000 0.00000 -0.00000 -0.00000 2.18712 R16 2.04288 -0.00000 0.00000 -0.00000 -0.00000 2.04288 R17 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R18 2.93235 -0.00000 0.00000 0.00000 0.00000 2.93235 R19 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R20 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R21 2.95410 -0.00000 0.00000 -0.00000 -0.00000 2.95410 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84767 0.00000 0.00000 0.00000 0.00000 2.84767 R25 2.06310 -0.00000 0.00000 0.00000 0.00000 2.06310 R26 2.06219 -0.00000 0.00000 0.00000 0.00000 2.06219 R27 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 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 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R31 2.78467 -0.00000 0.00000 -0.00000 -0.00000 2.78467 R32 2.70989 0.00000 0.00000 0.00000 0.00000 2.70989 R33 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R34 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 R37 2.64225 0.00000 0.00000 0.00000 0.00000 2.64225 R38 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R39 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R40 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63152 -0.00000 0.00000 -0.00000 -0.00000 2.63152 R44 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63185 R45 2.61472 -0.00000 0.00000 -0.00000 -0.00000 2.61472 R46 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R47 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61189 0.00000 0.00000 0.00000 0.00000 2.61189 R51 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86311 0.00000 0.00000 -0.00000 -0.00000 1.86311 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A5 2.26021 0.00000 0.00000 -0.00000 -0.00000 2.26021 A6 1.79144 -0.00000 0.00000 -0.00000 -0.00000 1.79144 A7 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A8 1.96052 0.00000 0.00000 0.00000 0.00000 1.96052 A9 2.00647 0.00000 0.00000 0.00000 0.00000 2.00647 A10 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A11 2.15209 -0.00000 0.00000 0.00000 0.00000 2.15209 A12 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A13 2.14575 -0.00000 0.00000 -0.00000 -0.00000 2.14575 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A17 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A20 1.89655 -0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A22 1.92453 -0.00000 0.00000 -0.00000 -0.00000 1.92453 A23 1.86973 -0.00000 0.00000 -0.00000 -0.00000 1.86973 A24 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A25 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A26 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A27 1.94757 -0.00000 0.00000 0.00000 0.00000 1.94757 A28 1.93276 0.00000 0.00000 0.00000 0.00000 1.93276 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90811 0.00000 0.00000 -0.00000 -0.00000 1.90811 A31 1.90151 0.00000 0.00000 -0.00000 -0.00000 1.90151 A32 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A33 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92372 A34 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A36 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A37 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A38 1.88813 0.00000 0.00000 -0.00000 -0.00000 1.88813 A39 1.98328 -0.00000 0.00000 -0.00000 -0.00000 1.98328 A40 2.14180 -0.00000 0.00000 -0.00000 -0.00000 2.14180 A41 2.15773 0.00000 0.00000 0.00000 0.00000 2.15773 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10949 -0.00000 0.00000 -0.00000 -0.00000 2.10949 A44 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A47 2.20651 -0.00000 0.00000 -0.00000 -0.00000 2.20651 A48 2.11248 -0.00000 0.00000 -0.00000 -0.00000 2.11248 A49 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A50 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A51 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A52 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A53 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A54 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A59 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A60 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A61 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.10732 0.00000 0.00000 0.00000 0.00000 2.10732 A64 2.08379 0.00000 0.00000 0.00000 0.00000 2.08379 A65 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A66 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.13525 0.00000 0.00000 0.00000 0.00000 2.13525 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A70 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06814 -0.00000 0.00000 -0.00000 -0.00000 2.06814 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14046 0.00000 0.00000 0.00000 0.00000 2.14046 A75 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 A76 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A77 2.12224 0.00000 0.00000 -0.00000 -0.00000 2.12224 A78 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 A79 2.12251 0.00000 0.00000 0.00000 0.00000 2.12251 A80 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 A81 2.07803 -0.00000 0.00000 -0.00000 -0.00000 2.07803 A82 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15154 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D2 3.11348 -0.00000 0.00000 -0.00000 -0.00000 3.11348 D3 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D4 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11445 D5 1.26883 -0.00000 0.00000 -0.00000 -0.00000 1.26882 D6 -0.83884 0.00000 0.00000 -0.00000 -0.00000 -0.83884 D7 -2.93753 -0.00000 0.00000 -0.00000 -0.00000 -2.93754 D8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D9 3.11798 0.00000 0.00000 0.00000 0.00000 3.11798 D10 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D11 -3.13427 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0.00000 0.00000 -0.00000 -0.00000 -0.01030 D49 -3.13625 0.00000 0.00000 -0.00000 -0.00000 -3.13625 D50 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 D51 -1.05854 0.00000 0.00000 0.00000 0.00000 -1.05854 D52 -2.10686 0.00000 0.00000 0.00000 0.00000 -2.10686 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00340 -0.00000 0.00000 0.00000 0.00000 1.00340 D55 3.09753 -0.00000 0.00000 0.00000 0.00000 3.09753 D56 -1.09500 -0.00000 0.00000 0.00000 0.00000 -1.09500 D57 -1.14062 -0.00000 0.00000 -0.00000 -0.00000 -1.14062 D58 0.95351 -0.00000 0.00000 -0.00000 -0.00000 0.95351 D59 3.04417 -0.00000 0.00000 -0.00000 -0.00000 3.04417 D60 3.08000 0.00000 0.00000 0.00000 0.00000 3.08000 D61 -1.10905 0.00000 0.00000 0.00000 0.00000 -1.10905 D62 0.98161 0.00000 0.00000 0.00000 0.00000 0.98161 D63 2.38639 0.00000 0.00000 0.00001 0.00001 2.38640 D64 -0.78648 0.00000 0.00000 0.00001 0.00001 -0.78647 D65 -1.74398 0.00000 0.00000 0.00001 0.00001 -1.74397 D66 1.36634 0.00000 0.00000 0.00001 0.00001 1.36634 D67 0.32567 0.00000 0.00000 0.00001 0.00001 0.32567 D68 -2.84720 0.00000 0.00000 0.00001 0.00001 -2.84720 D69 -0.01248 -0.00000 0.00000 -0.00000 -0.00000 -0.01248 D70 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D71 3.10681 0.00000 0.00000 0.00000 0.00000 3.10681 D72 -0.02171 -0.00000 0.00000 -0.00000 -0.00000 -0.02171 D73 2.84430 0.00000 0.00000 0.00000 0.00000 2.84431 D74 -0.29905 0.00000 0.00000 0.00000 0.00000 -0.29905 D75 -0.31102 0.00000 0.00000 0.00000 0.00000 -0.31101 D76 2.82882 0.00000 0.00000 0.00000 0.00000 2.82882 D77 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D78 -0.02974 0.00000 0.00000 0.00000 0.00000 -0.02974 D79 -0.01035 -0.00000 0.00000 0.00000 0.00000 -0.01035 D80 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D81 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D82 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D87 -3.11759 0.00000 0.00000 -0.00000 -0.00000 -3.11759 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00604 -0.00000 0.00000 -0.00000 -0.00000 0.00604 D92 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D99 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D100 0.00423 -0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.12662 0.00000 0.00000 -0.00000 -0.00000 -3.12662 D102 0.01484 0.00000 0.00000 -0.00000 -0.00000 0.01484 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D106 3.12663 -0.00000 0.00000 0.00000 0.00000 3.12663 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D110 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D111 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D112 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D113 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D114 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D121 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D122 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D123 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D124 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 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 0.000008 0.000004 NO Predicted change in Energy=-1.348563D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7347 -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) 1.3462 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4071 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9772 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3437 -DE/DX = 0.0 ! ! R9 R(5,12) 1.449 -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) 1.3194 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3006 -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) 1.081 -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) 1.5351 -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) 1.0919 -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) 1.3925 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3837 -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) 89.5213 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7486 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0619 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5006 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.642 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4422 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3294 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9623 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7306 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3058 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5341 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9426 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5211 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7401 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7234 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3954 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3914 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7774 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6642 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7422 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2677 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1279 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5462 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6639 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4603 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5876 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.739 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8573 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3268 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9486 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.298 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2209 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3505 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7849 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6326 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6041 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.182 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6336 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.716 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6289 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4785 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8646 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6447 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0324 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5397 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4238 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0362 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9781 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9857 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7562 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2054 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0308 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7209 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2845 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9926 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9316 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0058 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0623 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7319 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9772 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2906 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7406 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3922 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8657 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6615 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3407 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9921 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8492 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7817 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3691 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4954 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8654 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6392 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1115 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2931 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5954 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.134 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.611 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2549 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0626 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6633 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2739 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9864 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0215 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0178 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.389 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3924 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.445 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.6983 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.062 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.3085 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0581 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.6472 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0922 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5806 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5258 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9858 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.4233 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.8272 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.9584 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.8521 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8974 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.7662 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0073 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5871 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0457 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6328 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.081 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5467 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4225 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7767 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7439 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.949 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.031 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2264 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3895 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.8424 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9621 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4219 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3902 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8053 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.1893 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4161 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.6166 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.956 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7064 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2609 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0785 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8036 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8364 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8242 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5903 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6937 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4535 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6499 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7139 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1827 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4903 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4753 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7387 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3527 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6323 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4183 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4713 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5438 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2422 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7308 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0613 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.9222 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.2857 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6597 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1324 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7151 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.966 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0071 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2437 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9668 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1341 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8196 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0795 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3068 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7037 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5933 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3962 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4897 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0614 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4115 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9625 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3762 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8592 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.625 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.858 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8307 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0283 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3462 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4562 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9904 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1823 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2073 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9846 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0161 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5651 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7914 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2424 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1421 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.85 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0078 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9999 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6758 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1427 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8103 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0082 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9641 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0178 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.028 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9901 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9705 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0241 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0113 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9941 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0046 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9684 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9899 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0371 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8063 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0145 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2201 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.456697D+01 0.116081D+02 0.387204D+02 x -0.441523D+01 -0.112224D+02 -0.374339D+02 y 0.232090D+00 0.589913D+00 0.196774D+01 z -0.114417D+01 -0.290818D+01 -0.970066D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.349345D+03 0.517676D+02 0.575992D+02 aniso 0.254479D+03 0.377099D+02 0.419579D+02 xx 0.392682D+03 0.581895D+02 0.647446D+02 yx -0.667031D+02 -0.988438D+01 -0.109979D+02 yy 0.244824D+03 0.362792D+02 0.403660D+02 zx 0.374061D+02 0.554300D+01 0.616742D+01 zy -0.863995D+02 -0.128031D+02 -0.142454D+02 zz 0.410529D+03 0.608342D+02 0.676871D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.02452375 -15.36763839 3.04228769 9 -5.30209954 -20.52531793 3.33958915 9 1.92786441 -17.85529317 -3.39641898 8 -7.02126285 -16.38603552 -3.28867438 7 -7.92976495 -21.68752947 -3.39151588 7 -9.01529221 -21.31854819 -5.67572769 7 -6.11748143 -24.43927360 -5.89117344 7 -11.54354510 -14.50707239 -1.46463379 7 -19.79141531 -9.45504883 -12.15372446 6 -7.86946570 -23.00669117 -7.10264755 6 -6.21189571 -23.54935570 -3.56406219 6 -8.62000929 -20.14891566 -1.23410571 6 -6.97891289 -17.73058834 -0.99505550 6 -8.01588742 -16.04528844 1.19837829 6 -6.41630938 -13.65118524 1.55261527 6 -10.72231174 -15.30670444 0.70949498 6 -15.18803524 -14.24127168 0.89843267 6 -14.08372399 -13.90620353 -1.40553290 6 -18.83062475 -10.21103544 -10.34020108 6 -15.32694988 -12.96915696 -3.71436725 6 -17.96103254 -12.97352674 -3.94184858 6 -19.11784693 -12.06619966 -6.10389149 6 -17.64078876 -11.14710377 -8.09262663 6 -15.00752736 -11.14742187 -7.89455343 6 -13.87004447 -12.05328943 -5.71958555 6 -4.23705363 -18.46475785 -0.49184393 6 -2.33810483 -17.80645875 -2.19053267 6 0.13347821 -18.51778051 -1.71929313 6 0.82870904 -19.87891392 0.40051272 6 -1.04679433 -20.54788848 2.11089877 6 -3.51426783 -19.83553166 1.63540847 1 -8.31949471 -23.22226663 -9.08364277 1 -5.10666234 -24.19124196 -1.97200828 1 -8.69536873 -15.61873220 -3.42487194 1 -7.95147261 -17.15706765 2.93509174 1 -17.11284456 -13.86126317 1.45564230 1 -19.12461872 -13.72023988 -2.43062263 1 -21.15912316 -12.08038023 -6.26647435 1 -13.86516257 -10.43485191 -9.43780813 1 -11.83035136 -12.04309770 -5.55635652 1 -2.80414868 -16.74195496 -3.87121552 1 2.78610097 -20.39788294 0.69813734 1 -0.62203293 -21.61267197 3.80701426 1 -8.46417965 -21.29318279 0.47079151 1 -10.59365256 -19.62789332 -1.49966761 1 -6.35690923 -12.56770593 -0.20100594 1 -7.22167951 -12.46291909 3.03473204 1 -4.48582207 -14.13428330 2.09315949 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.456697D+01 0.116081D+02 0.387204D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.456697D+01 0.116081D+02 0.387204D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.349345D+03 0.517676D+02 0.575992D+02 aniso 0.254479D+03 0.377099D+02 0.419579D+02 xx 0.396105D+03 0.586967D+02 0.653089D+02 yx -0.586522D+02 -0.869136D+01 -0.967045D+01 yy 0.231636D+03 0.343249D+02 0.381916D+02 zx 0.433944D+02 0.643039D+01 0.715478D+01 zy -0.756667D+02 -0.112126D+02 -0.124758D+02 zz 0.420295D+03 0.622813D+02 0.692973D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\12-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9778851481, 7.9264408913,6.6732169545\F,-1.9905117038,10.8186768752,2.8217531085\F ,2.3664995327,9.3778440543,-0.0558331595\O,1.084618717,8.4187951785,4. 4686967031\N,1.1260133794,11.1967775881,5.0896854342\N,2.1418323977,10 .9179281567,5.9379426302\N,2.7042788206,12.6203867338,4.5679244757\N,- 0.4920998101,7.3815776074,6.4899198401\N,3.7688720836,4.2547530813,11. 9907346637\C,3.060094368,11.7948588177,5.5863163069\C,1.4826193027,12. 2110536159,4.2837769263\C,-0.1019579927,10.4279272039,5.1154145846\C,- 0.0551701097,9.1913937699,4.1791117312\C,-1.3509673848,8.3388409153,4. 373505632\C,-1.3681544971,7.1173343253,3.4438238762\C,-1.4779752723,7. 8793918533,5.8030494975\C,-2.1937102617,7.2289910506,8.0339894339\C,-0 .8743686567,7.0130466233,7.7654677557\C,2.9852273726,4.7227227504,11.2 7910123\C,0.1211576333,6.4302700495,8.6823904635\C,-0.1144661632,6.371 6969746,10.0602490612\C,0.8181307454,5.8103588772,10.9143024101\C,2.01 38844537,5.3022253215,10.3975877525\C,2.2645409779,5.3624660673,9.0241 741675\C,1.322717376,5.9229790882,8.1782579283\C,0.0691522617,9.649633 6274,2.7294212481\C,1.1783351226,9.295794007,1.9654300455\C,1.28241189 14,9.7354894223,0.6576357121\C,0.3191589655,10.5257432572,0.0575295678 \C,-0.7926523274,10.8860224196,0.808262524\C,-0.8940266305,10.44575154 02,2.1144901505\H,4.0178883214,11.8460710153,6.0849770634\H,0.82921241 96,12.6158158407,3.5245402705\H,0.9145696585,7.9751265858,5.322582201\ H,-2.207736401,8.973997634,4.1402044606\H,-2.7439618622,7.0032819511,8 .9346201077\H,-1.0276113706,6.7824737032,10.4752632485\H,0.6287485266, 5.7710365816,11.9805442914\H,3.191945143,4.9684172922,8.6251811414\H,1 .511640334,5.9643922949,7.112847562\H,1.9537370494,8.6787595333,2.3980 45574\H,0.4393261804,10.8485011294,-0.9693631041\H,-1.5814618443,11.50 27613521,0.3947284173\H,-0.929555315,11.0812852073,4.8404377992\H,-0.2 407433024,10.1046093758,6.1463154097\H,-0.4855970819,6.4992417903,3.61 67845737\H,-2.2587541938,6.5129433369,3.6273996468\H,-1.3766057052,7.4 271226321,2.3975256809\\Version=ES64L-G16RevA.03\HF=-1794.7777063\RMSD =2.563e-09\RMSF=5.942e-07\ZeroPoint=0.3633183\Thermal=0.3894671\Dipole =-4.4152278,0.2320897,-1.1441675\DipoleDeriv=-0.3514203,0.034819,0.201 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 4 hours 57 minutes 41.5 seconds. Elapsed time: 0 days 1 hours 14 minutes 36.3 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 12 09:40:27 2024.